2019 International Symposium for Convergence ofNano-based Science & Technology (ISCNST 2019)

December 19 ~ 21, 2019

Organized by
Department of Chemistry
Sungkyunkwan University (SKKU), Korea

2019 International Symposium for Convergence ofNano-based Science & Technology Programs
December 19 (Thursday)
15:00 – 18:00
15:00 – 15:15

Arrival, Registration
Welcoming Remarks
Prof. Sang Gu Lee (Dean of Natural Science)Prof. Young Uk Kwon (Director of BK Chemistry)
Opening Remarks Prof. Do Hyun Ryu (Chair of Chemistry Department)

15:15 – 16:15

Chaired by Prof. Changsik Song

16:15 – 16:30

Coffee Break

16:30 – 17:50

Chaired by Prof. Keewook Paeng

18:00 ~

Diner

December 20 (Friday)
9:30 – 10:30

Chaired by Prof. Tae Kyu Ahn

10:30 – 10:50

Coffee Break

10:50 – 11:50
11:50 – 12:00

Chaired by Prof. Yutaka Takaguchi

12:00 – 14:00

Lunch

14:00 – 15:00

Chaired by Prof. Young Dok Kim

15:00 – 15:20

Coffee Break

15:20 – 16:20
16:20 – 16:40

Chaired by Prof. Shu Yin

16:40 – 18:00

Chaired by Prof. Lu Li

18:00 ~

Diner

Photo time

Coffee Break

December 21 (Saturday)
9:20 – 10:40

Chaired by Prof. Luyang Wang

10:40 – 11:00

Coffee Break

11:00 – 12:00
12:00 – 12:10

Chaired by Prof. Hongguang Liu

12:10 – 14:00

Lunch

Closing Remarks (Prof. Do Hyun Ryu, Chair of Chemistry Department)

December 19 (Thurday)
15:00 – 18:00

Arrival, Registration

15:00 – 15:15

Welcoming Remarks
Prof. Sang Gu Lee (Dean of Natural Science)Prof. Young Uk Kwon (Director of BK Chemistry)
Opening Remarks Prof. Do Hyun Ryu (Chair of Chemistry Department)

15:15 – 16:15

Chaired by Prof. Changsik Song

15:15 – 15:35

1. Prof. Keewook Paeng (Sungkyunkwan University)“Segmental dynamics of polymer probed by fluorescent molecule
reorientation near the glass transition”

15:35 – 15:55

2. Prof. Sungsoo Kim (PaiChai University)“An Innovative Transparent Conductor Film: Dodecyl Sulfate-Doped
Poly(3,4-ethylenedioxythiophene) Nanofilm”

15:55 – 16:15

3. Prof. Jimin Kim (Chonnam National University)“A Cyclocarbonylation of Allenyl Glyoxyaltes: Synthesis of Avenaciolide
and Cyclocalopins”

16:15 – 16:30

Coffee Break

16:30 – 17:50

Chaired by Prof. Keewook Paeng

16:30 – 16:50

4. Prof. Minhee Yun (University of Pittsburgh)“Detection of B-type natriuretic peptide (BNP) in human serum based on
flexible biosensors for Cardiovascular Risk Assessment”

16:50 – 17:10

5. Prof. Changsik Song (Sungkyunkwan University)“Supramolecular Polymers from Functional Hydrazones: Helicity Control
and Aggregation Induced Emission”

17:10 – 17:30

6. Prof. Yong-beom Lim (Yonsei University)“Self-assembled peptide nanostructures with unprecedented morphologies
and functions”

17:30 – 17:50

7. Prof. Ming Yu Jin (Southern University of Science and Technology)“Facile Synthesis of alpha-Trifluoromethylthiolated Ketones”

18:00 ~

Diner

December 20 (Friday)
9:30 – 10:30

Chaired by Prof. Tae Kyu Ahn

9:30 – 9:50

8. Prof. Jong Hyeon Lee (The Catholic University of Korea)“Layered Double Hydroxide Nanosheet as a Precursor of Metal Oxide
Nanoparticles for Electrochemical Oxygen Reaction”

9:50 – 10:10

9. Prof. Hyoyoung Lee (Sungkyunkwan University)“Phase-selectively disordered Anatase/Rutile mixed TiO2 for visible lightdriven photocatalytic applications”

10:10 – 10:30

10. Prof. Yutaka Takaguchi (Okayama University)“Solar Water Splitting Using Semiconducting Single-Walled Carbon
Nanotubes”

10:30 – 10:50

Coffee Break

10:50 – 11:50

Chaired by Prof. Yutaka Takaguchi

10:50 – 11:10

11. Prof. Tae Kyu Ahn (Sungkyunkwan University)“Charge Carrier Dynamics of Passivated Tungsten Trioxide for Water
Oxidation”

11:10 – 11:30

12. Prof. Hyun Ook Seo (Sangmyung University)“Utilization of Fe-oxide nano-particles supported by mesoporous SiO2 forwater purification: organic dye removal”

11:30 – 11:50

13. Dr. Sunwoo Kang (Display Research Center, Samsung Display)“The computational studies on key parameters of triplet harvesting OLED
materials”

11:50 – 12:00

Photo time

12:00 – 14:00

Lunch14:00 – 15:00
14:00 – 14:20
14:20 – 14:40
14:40 – 15:00

Chaired by Prof. Young Dok Kim
14. Prof. Do Hyun Ryu (Sungkyunkwan University)“Enantioselective Carbonyl Addition Reactions of Diazo Compounds
Catalyzed by COBI”
15. Prof. Lyuyang Wang (Shenzhen Technology University)“Disordered Layers on WO3 Nanoparticles Enable Photochemical
Generation of Hydrogen from Water”
16. Prof. Jin Yong Lee (Sungkyunkwan University)“Electronic Structures and Charge Carrier Dynamics in TiO2
Nanoparticles”

15:00 – 15:20

Coffee Break

15:20 – 16:20

Chaired by Prof. Shu Yin

15:20 – 15:40

17. Prof. Lu Li (National University of Singapore)“Solid Electrolytes for Next Generation of Rechargeable Na Batteries”

15:40 – 16:00

18. Prof. Young Dok Kim (Sungkyunkwan University)“Visible light-responsive Fe-loaded TiO2 photocatalysts for total oxidationof volatile organic compounds: fundamental studies towards large-scale
production and applications”

16:00 – 16:20

19. Prof. Kyoung Chul Ko (Chonnam National University)“DFT studies for the organic reaction and the microporous organic
polymer sensors”

16:20 – 16:40

Coffee Break

16:40 – 18:00

Chaired by Prof. Lu Li

16:40 – 17:00

20. Prof. Shu Yin (Tohoku University)“Environmental Responsive Properties of Particle Size or Morphology
Controllable Oxides, Nitrides and Oxynitrides”

17:00 – 17:20

21. Prof. Joonsuk Huh (Sungkyunkwan University)“Trends in quantum computational chemistry”

17:20 – 17:40

22. Prof. Baotao Kang (University of Jinan)“DFT Exploration of Graphyne Materials and their Catalytical Activity
toward Oxygen Reduction Reaction”

17:40 – 18:00

23. Prof. Sunkyung Kim (Korea Air Force Academy)“The properties of transition metal atoms on γ-Graphyne”

18:00 ~

Diner

December 21 (Saturday)
9:20 – 10:40

Chaired by Prof. Lyuyang Wang

9:20 – 9:40

24. Prof. Yongnan Zhao (Tiangong University)“Investigation the lithium ion battery performances of SnO2-based anode”

9:40 – 10:00

25. Prof. Mingshi Jin (Yanbian Univeresity)“An open-tubular lateral electric field capillary electrochromatography
for the simulatneous separation of micro-objects”

10:00 – 10:20

26. Prof. Hongguang Liu (Jinan University)“How Do Electric Fields and Ambient Oxidants Affect Charge Transfer in
Organic Semiconductors”

10:20 – 10:40

27. Prof. Cui Peng (Henan University)“WATER DRIVEN TRIBOELECTRIC NANOGENERATORS”

10:40 – 11:00

Coffee Break

11:00 – 12:00

Chaired by Prof. Hongguang Liu

11:00 – 11:20

28. Prof. Hu Shi (Shanxi University)“Structural and Binding Properties on Aβ Mature Fibrils Due to theHistidine Tautomeric Effect”

11:20 – 11:40

29. Mr. Bingning Wang (University of New Mexico)“Design, Preparation, and Application of Organic/Inorganic Hybrid
Materials”

11:40 – 12:00

30. Prof. Hui Jin (Shenyang University of Chemical Technology)“Introduction of Novel GABAergic Pesticides and New Pesticides
Discovery in Shenyang University of Chemical Technology”

12:00 – 12:10

Closing Remarks (Prof. Do Hyun Ryu, Chair of Chemistry Department)

12:10 – 14:00

LunchSegmental dynamics of polymer probed by fluorescent molecule reorientationnear the glass transition

Keewook Paeng
Department of Chemistry
Sungkyunkwan University (SKKU)
Suwon 16419, Republic of Korea
E-mail: paeng@skku.edu
Understanding dynamic properties near the glass transition of polymeric systems have long been thesubject of study as the glass transition itself is a kinetic process in which molecular motion determines the glasstransition and in turn, the physical properties of such systems. The dynamics of polymers most closely related to
the glass transition are the segmental dynamics (dynamics of a small portion of the polymer chain, which may
consist of several monomer repeating units) moves without the movement of an entire chain which can be probed
by the reorientation of fluorescent molecules in a polymer matrix. Using imaging rotational fluorescencecorrelation microscopy (irFCM), non-exponential relaxation and non-Arrhenius temperature dependence, which
are the representative dynamics of glass forming materials, were examined by determining changes in thestretching exponent (β) of the non-exponential relaxation and the fragility of the system under different tethering
conditions and sizes of the fluorescent probe. In spite of different sizes and tethering conditions, all the
fluorescent probes accurately report the non-Arrhenius temperature dependence, shifted to a slower time scale
upon the increase in the size and the restriction by tethering whereas the β values were only sensitive to the size ofthe probe. These results indicate that the slowdown mechanisms of big and restricted probes are different where
the averaging over different regions of the dynamic heterogeneity is the cause for the bigger probe whereas the
restricted motion upon tethering is the cause for the tethered probes.

REFERENCES:[1] Keewook Paeng and Laura J. Kaufman*, Single Molecule Rotational Probing of Supercooled Liquids, Chem. Soc. Rev. 43, 977-989(2014)[2] Keewook Paeng, Heungman Park, Dat Tien Hoang, and Laura J. Kaufman*, Ideal probe single molecule experiments reveal the
intrinsic dynamic heterogeneity of a supercooled liquid, Proc Natl Acad Sci U S A, 112 (16), 4952-4967 (2015)[3] Soohyun Lee, Jiwon Choi, Jongwon Choe, Myungwoong Kim*, and Keewook Paeng*, Segmental dynamics of polymer by rotational
fluorescence correlation microscopy, J. Chem. Phys. 149, 164910 (2018)[4] Jiwon Choi§, Soohyun Lee§, Jongwon Choe, Yura Chung, Yae Eun Lee, Jisu Kim, Myungwoon Kim*, and Keewook Paeng*, How
Tethered Probes Report the Dynamics of a Polymer near the Glass transition, ACS Macro Lett. 8, 1191-1186 (2019)

An Innovative Transparent Conductor Film: Dodecyl Sulfate-Doped Poly(3,4ethylenedioxythiophene) Nanofilm
Sungsoo Kim
Department of Materials Engineering, PaiChai University, Daejeon, 35345, Korea
E-mail: skim@pcu.ac.kr

This study has been focused on the synthesis of a highly conductive PEDOT (poly(3,4ethylenedioxythiophene)) film for transparent organic electrode materials. Iron(III) dodecylsulfate (Fe(DS)3), a
newly introduced oxidant for a different level of vapor-phase polymerized PEDOT film, was systematicallyinvestigated to develop a highly conductive, transparent, and mechanically durable film, which is specificallysuitable for flexible electronics. Surprisingly, PEDOT film oxidized with Fe(DS)3, and then doped with its anions
is highly transparent (T550 = 90 %), metallically conductive (10,110 ± 500 S cm-1), and, more interestingly,
mechanically highly durable as well as flexible1 (R/R0 = <2 % & <5 % in in-folding up to 6 x 105 cycles andout-folding up to 2 x 105 cycles, respectively, at 0.1 mm radius curvature & 0.5 Hz, and R/R0 = <10 % in
stretching at 30 % strain). Such outstanding properties of the PEDOT film mostly originate from that Fe(DS) 3
surfactants, likely to be lamellar superstructures2, play several critical roles – very effective oxidant, highly
efficient dopant, a template for a large-scale crystal growth, and a flexural durability-enhancer. PEDOT can bevery effectively polymerized and efficiently doped on 200 to 300 m-sized lamellar surfaces densely packed with
Fe(DS)3 surfactants to cast the exceptional polymer film. During polymerization, such big lamellae, themselves,
serve as a crystal-growing template as well as a durability enhancer. This result was mostly ascertained by various
powerful analytical tools, e.g., XPS, GIXRD, FE-SEM, AFM, and Raman. These important findings offer a new
direction and insight for the development of super-highly conductive and mechanically very robust but still
flexible and stretchable polymer electrode materials through an intermediation of lamellar-structured surfactants.
[1] F. Ma, “Fabrication of An Ultra-Highly Conductive Poly(3,4-ethylenedioxythiophene) Conductor and Its Patterning Technologies”,
PhD Thesis, 2019.
[2] R. Pereira, “Structural Characterization of Solid Trivalent Metal Dodecyl Sulfates: From Aqueous Solution to Lamellar
Superstructures”, RSC Advances, Vol. 3, pp 1420-1433, 2013.

A Cyclocarbonylation of Allenyl Glyoxyaltes: Synthesis of Avenaciolide andCyclocalopins
Jimin Kim
Department of Chemistry, Chonnam National University, Gwangju 61186, Korea
E-mail: jiminkim@chonnam.ac.kr
Instead of the usual alkyne units, allene functionalities are fascinating substrates in the cyclization
reactions because of their unique reactivity and the synthetic utility of the final products.[1] In this regard, we areparticipating in the development of a new cyclocarbonylation reaction using allenyl glyoxylates via transition
metal catalysis for the synthesis of bicyclic lactone units. We would like to present herein our discoveries
emerged from recent investigations: 1) a highly efficient novel method for the synthesis of hydrate free allenyl
glyoxylates. 2) direct or stepwise cyclocarbonylation studies of allenyl glyoxylates using transition metal catalysts
for the synthesis of bicyclic lactones.[2] 3) synthesis of avenaciolide and related bioactive natural products.[3] 4)
toward a synthesis of cyclocalopin family.[4][1] Review, see: Kitagaki, S.; Inagaki, F.; Mukai, C. Chem. Soc. Rev., 2014, 43, 2956.
[2] Yu, W.; Wu, C.; Song, J.; Kim, J. Manuscript in preparation.
[3] Novel bioactivity, see: Wu, S.-H. et al. J. Am. Chem. Soc. 2015, 137, 267.
[4] Isolated from Boletus calopus and related mushrooms: a) Steglich, W. et al. Org. Lett. 2004, 6, 3175; b) Spiteller, P. et al. J. Nat. Prod.
2018, 81, 400.

Detection of B-type natriuretic peptide (BNP) in human serum based on flexible
biosensors for Cardiovascular Risk Assessment
Minhee Yun
Swanson School of Engineering
University of Pittsburgh
E-mail: miy@pitt.edu
The increasing demand on using biosensor during clinical diagnosis to detect the heart disease (HF)
becomes heavy at market. BNP as we know, is a hormone in response to stretching caused by increased
ventricular blood volume. The detection of B-type natriuretic peptide (BNP) plays a vital function in HF andvarious diagnosing cardiovascular diseases. Hence, it is important to alarm abnormal BNP levels and to monitor
BNP changes appropriate to the diagnostic ranges for an HF event. In particular, BNP levels in human blood
range from < 100 ng/l for normal humans to 101 ~ 1000 ng/l for HF patients. Finding BNP level will help thephysician make decision whether the patient should be admitted to hospital or discharged.
We present a simple, high yield, low-cost and label-free method based on a 2-dimensional (2-D) andflexible polyaniline (PANI) biosensor along with ultra-sensitivity and specificity for biomarker detection. The 2D PANI film which chemically synthesized in a facile and controllable way that possess high surface-to-volume(S/V) ratios and showed good semiconducting properties. In order to demonstrate the 2-D PANI based flexible
biosensor, first, we have performed surface modification of the 2-D PANI film via using 1-ethyl-3-(3dimethyaminopropyl) carbodiimide (EDC), and N-hydroxysuccinimde (NHS) to fix the monoclonal antibodies
onto the 2-D PANI film. Second, the 2-D PANI film was treated by using non-target protein like bovine serum
albumin (BSA) to blocking the free sites on the surface to avoid getting noise signals. After that, our label-freebiosensor for the detection of BNP is ready to do the testing. The detection of BNP in real human blood becomescomplicated by the precipitation of red blood cells which will binding with the BNP antibody and block them toget the position of BNP antibody on the near sensor surface. Thus, serum samples from patients with heart failure
were obtained directly from the University of Pittsburgh Medical Center (UPMC) after separating the red blood
cells from the whole blood by centrifugation.
In this work, we have done the mixed blind test with two healthy samples (healthy sample) and twopatient samples (with high BNP concentration). We have used various approaches to identify the provided blindsamples, that includes electrical analysis, standard deviation method, principle component analysis (PCA),
quadratic discriminant analysis (QDA) and linear discriminant analysis (LDA) to represent our decision whether
the patient is health or not. The high BNP concentration target probability and different current production withvarious methods were presented for all four samples which gave the same results to classify the healthy andunhealthy groups. This finding was confirmed by the UPMC physicians and they agreed with our results whichfurther states our 2-D PANI based biosensor have the functionality to used in diagnose the clinical samples.

Supramolecular Polymers from Functional Hydrazones: Helicity Control andAggregation Induced Emission

Kyung-su Kim, Hye Jin Cho, Hyunwoo Kim and Changsik Song*Department of Chemistry, Sungkyunkwan University, Suwon, Gyeonggi 16419, Korea
E-mail: songcs@skku.ac.kr
Stimuli-responsive or controlled self-assembly has been intensively investigated over the years forvarious applications such as bio-sensing, drug delivery and actuators. Hydrazone functional groups haveadvantage to be applied in such materials due to their dynamic property of the reversible C=N bond. In this talk,novel hydrazone derivatives were discussed, which show concentration-dependent equilibrium of a hydrazone andits dimer or aggregates. This phenomenon was also affected by protonation/deprotonation equilibria. The selfassembly of those hydrazones could be controlled not only by pH variation, but also by dynamic covalentexchanges. In addition, the introduction of a chiral auxiliary group gave rise to the supramolecular chirality,
which can be controlled by kinetic or thermodynamic conditions. Lastly, it was discovered that certain hydrazone
derivatives showed aggregation-induced emission (AIE). Its origin will be discussed in terms of their molecular
structures.

Figure 1. Functionally diverse hydrazone derivatives: pH-dependent supramolecular assembly, chirality
control, and aggregation-induced emission.

Self-assembled peptide nanostructures with unprecedented morphologies andfunctionsYong-beom Lim
Department of Materials Science & Engineering, Yonsei University, 50 Yonsei-ro, Seoul 03722,
Korea
E-mail: yblim@yonsei.ac.kr

In recent years, an interest in manmade or artificial bionanostructures, including peptide-based selfassembled nanostructures has been intense and is expected to escalate further. When appropriately designed, selfassembling peptide nanostructures can mimic the molecular recognition functions of natural proteins. We intend
to develop artificial bionanostructures that can mimic or even have enhanced functional properties over thenanostructures of biological origin. Since the major driving force that underlies the formation of bionanostructures
is a noncovalent self-assembly process, elaborately designed synthetic self-assembly building blocks should be
one of the most suitable candidates for the construction of artificial bionanostructures. In this talk, our recent
research efforts to develop and characterize novel and functional peptide assemblies will be presented.

Facile Synthesis of alpha-Trifluoromethylthiolated Ketones
Ming Yu Jin
Shenzhen Grubbs Institute, Southern University of Science and Technology,
Shenzhen, 518055, China
E-mail: jinmy@sustech.edu.cn
Carbonyl compounds constitute a large family of versatile building blocks for various synthesis
processes.[1] Indeed, the trifluoromethanesulfenyl group (-SCF3) is exceptionally useful in fields of biomedicine
and agrochemistry, because of its unique features: remarkable electron-withdrawing character and excellent
lipophilicity (cf. Hansch hydrophobic parameter,  =1.44).[2] Thus, the development of powerful methodologies
for the insertion -SCF3 unit into small molecules has recently received much attention. In this talk, we will discuss
some recent advances on building of trifluoromethylthiolated ketones via tandem reaction process withelectrophilic trifluoromethylthiolation reagent.

[1] Tlili, A.; Billard, T. Angew. Chem., Int. Ed. 2013, 52, 6818.
[2] Hansch, C.; Leo, A.; Unger, S. H.; Kim, K. H.; Nikaitani, D.; Lien, E. J. J. Med. Chem. 1973, 16, 1207.
[3] Xiao, Q.; He, Q.; Li, J.; Wang, J. Org. Lett. 2015, 17, 6090.
[4] Jin, M. Y.; Li, J.; Huang, R.; Zhou, Y.; Chung, L. W.; Wang, J. Chem. Commun. 2018, 54, 4581.
[5] Li, J.; Yang, Z.; Guo, R.; Jin, M. Y.; Wang, J. Asian J. Org. Chem. 2018, 7, 1784.

Layered Double Hydroxide Nanosheet as a Precursor of Metal Oxide Nanoparticles
for Electrochemical Oxygen Reaction.

Jong Hyeon Lee
Department of Chemistry, THE CATHOLIC UNIVERSITY OF KOREA

Layered double hydroxide (LDH) is consist of repetitive stacks of metal hydroxide layer and chargebalancing anions through electrostatic attraction between the two components. A liquid-exfoliation of LDH canproduce a large number of metal hydroxide nanosheets due to the property of exchangeable interlayers. The
nanosheet of LDH is potentially considered as a cosmetic host material for smart carrier and a metal oxide
precursor for electrocatalyst. In this study, we investigated the electrochemical property of LDH nanosheets ofcobalt hydroxide and their calcined metal oxides. We have focused on cobalt-based LDH nanosheet to synthesize
manganese-cobalt oxide nanoparticles as electrocatalyst in oxygen reaction due to their relatively low overpotential, good chemical stability, and earth-abundancy. We demonstrate a low-temperature (90 °C), mild andwater-based synthesis of cubic nanocrystals of MnxCo3-xO4 spinel oxides exhibiting improved electrochemical
oxygen reduction reaction activity compared to pure Co3O4. We also elucidate the growth mechanism for the
cubic phase of MnxCo3-xO4 spinel nanocrystals. We suggest a topochemical redox mechanism of Co 2+(Oh) in the
exfoliated Co(OH)2 nanosheet that initializes the formation of spinel MnCoO nanocubes with incoming
Mn(II)/Co(II) precursors. The topochemical process allows minimizing the use of the Mn in MnxCo3-xO4 spineloxides with less than 0.2 atom% compared to Co content, with Mn0.005Co2.995O4 exhibiting the best performance
among the samples. Moreover, the method does not require anti-aggregating organic surfactants formonodispersed spinel nanocrystals or a high-temperature post-treatment to improve their crystallinity.

Phase-selectively disordered Anatase/Rutile mixed TiO2 for visible light driven
photocatalytic applications
Hyoyoung Lee
Center for Integrated Nanostructure Physics, Institute for Basic Science, Department of Chemistry andDepartment of Energy Science, Sungkyunkwan University, Suwon 16419, Republic of Korea
E-mail: hyoyoung@skku.edu
TiO2 is the most widely applied oxide photo catalyst. The suitable alignment of electronic structure(conduction band and valence band edges) of TiO2 and the redox potentials of various chemical reaction making it
potential candidate for photocatalytic applications. To have the best photocatalytic performance of thesemiconducting materials, a conceptually different approach to enhancing solar absorption as well as efficientcharge separation should be considered.
Here, we demonstrate the crystalline phase-selectively ‘‘disorder engineered’’ Degussa P-25 TiO2
nanoparticles using simple room-temperature solution processing, which maintains the unique three-phaseinterfaces composed of ordered white-anatase and disordered black-rutile [1] or ordered white-rutile anddisordered black-anatase [2] (called Hyoyoung Lee’s blue TiO2) with open structures for easy electrolyte access.
The order/disorder/water junction efficiently separates the redox sites for oxidation and reduction processes,
leading very good photocatalytic activity under solar and visible light. In addition, heterostructured hybrid metaloxide photocatalysts have been used for photochemical CO2 reduction. We selected WO3 and blue TiO2 as thecomponents of a Z-scheme metal oxide hybrid photocatalyst system. The resulting blue TiO2/WO3 hybrid has a Zscheme charge transfer system that provides good electron-hole separation by forming contact interfaces and isstable under an oxygen atmosphere. To achieve both of high selectivity and yield for producing CO only in thesolar light-driven photocatalytic CO2 reduction reaction (CO2RR), we loaded Ag NPs, which produced a vast
photocatalytic reacted electrons that provided 100% selective CO [3].

[1] Kan Zhang, Luyang Wang, Jung Kyu Kim, Ming Ma, Ganapathy Veerappan, Chang-Lyoul Lee, Ki-jeong Kong, Hyoyoung Lee*, Jong
Hyeok Park*, Energy & Environmental Science, 2016, 9, 499-503.
[2] Hee Min Hwang, Simgeon Oh, Jae-Hyun Shim, Young-Min Kim, Ansoon Kim, Doyoung Kim, Joosung Kim, Sora Bak, Yunhee Cho,
Viet Q.Bui, Thi Anh Le, Hyoyoung Lee*, ACS Applied Materials & Interfaces, 2019, 11, 39, 35693-35701.
[3] C. T. K. Nguyen, N. Q. Tran, S. Seo, S. Oh, J. Yu, M. Kim, T. A. Le, J. Lee, Hyoyoung Lee*, Materials Today, 2019, In print.

Solar Water Splitting Using Semiconducting Single-Walled Carbon Nanotubes
Yutaka Takaguchi1,21Graduate School of Environmental & Life Science, Okayama University, Japan2
Neutron Therapy Research Center, Okayama University, Japan
E-mail: yutaka@cc.okayama-u.ac.jp

Semiconducting single-walled carbon nanotubes (s-SWCNTs) have been focused as a useful componentof photovoltaics[1] and hydrogen evolution photocatalysts (Fig. 1a).[2] The coaxial semiconducting single-walledcarbon nanotube (s-SWCNT)/C60 heterojunction, so-called CNT-photocatalyst, generates mobile carriers very
efficiently upon visible and near-IR light irradiation, so that Z-scheme photocatalytic water splitting system
consisting of CNT-photocatalyst, BiVO4, and [Co(bpy)3]3+/2+ exhibits high solar-to-hydrogen conversion
efficiency (STH), 0.089% (Fig. 1b).[3] Moreover, we found that CNT-photocatalyst is a useful platform for dyesensitizedwatersplitting.[4]

By

the

use

of

dye-encapsulated

s-SWCNTs(dye@SWCNTs),

dye@SWCNT/fullerodendron nanohybrids having dye/s-SWCNT/C60 coaxial heterojunction were fabricated andused for overall water splitting with the aid of BiVO4.

[1] (a) J. L. Blackburn, ACS Energy Lett. 2017, 2, 1598–1613. (b) M. J. Shea, J. Wang, J. T. Flach, M. T. Zanni, M. S. Arnold, APL Mater.
2018, 6, 056104.
[2] (a) Y. Takaguchi, T. Tajima, H. Miyake, “Hydrogen-Evolving CNT-Photocatalysts for Effective Use of Solar Energy” 205–218. In:
Nakashima N. (eds) Nanocarbons for Energy Conversion: Supramolecular Approaches. Nanostructure Science and Technology. Springer,
Cham (2019). (b) T. Tajima, W. Sakata, T. Wada, A. Tsutsui, S. Nishimoto, M. Miyake, Y. Takaguchi, Adv. Mater. 2011, 23, 5750–5754. (c)Y. Sasada, T. Tajima, T. Wada, T. Uchida, M. Nishi, T. Ohkubo, Y. Takaguchi, New J. Chem. 2013, 37, 4214–4219. (d) K. Kurniawan, T.
Tajima, Y. Kubo, H. Miyake, W. Kurashige, Y. Negishi, Y. Takaguchi, RSC Adv. 2017, 7, 31767. (e) K. Ishimoto, T. Tajima, H. Miyake, M.
Yamagami, W. Kurashige, Y. Negishi, Y. Takaguchi, Chem. Commun. 2018, 54, 393–396. (f) N. Murakami, Y. Tango, H. Miyake, T. Tajima,
Y. Nishina, W. Kurashige, Y. Negishi, Y. Takaguchi, Sci. Rep. 2017, 7, 43445.
[3] T. Izawa, V. Kalousek, D. Miyamoto, N. Murakami, H. Miyake, T. Tajima, W. Kurashige, Y. Negishi, K. Ikeue, T. Ohkubo, Y. Takaguchi,
Chem. Lett. 2019, 5, 410–413.
[4] (a) N. Murakami, H. Miyake, T. Tajima, K. Nishikawa, R. Hirayama, Yutaka Takaguchi, J. Am. Chem. Soc. 2018, 140, 3821–3824. (b)H. Miyake, T. Tajima, Y. Takaguchi, Chem. Lett. 2017, 46, 48–50. (c) Y. Takaguchi, H. Miyake, T. Izawa, D. Miyamoto, R. Sagawa, T.
Tajima, Phosphorus Sulfur Silicon. 2019, 194, 707–711.

Charge Carrier Dynamics of Passivated Tungsten Trioxide for Water Oxidation
Cheolwoo Park1,2, Wooyul Kim2, and Tae Kyu Ahn*,11

Department of Energy Science, Sungkyunkwan University, Suwon 16419, Korea

2Department of Chemical Engineering, Sookmyung Woman’s University, Seoul 04310, Korea
E-mail: taeahn@skku.edu & wkim@sookmyung.ac.kr
Tungsten trioxide (WO3) is widely used as photo-oxidation materials due to the visible range absorption
and suitable oxidation potential. Because it could form peroxo species and surface defects, however the stabilityof the material is quite low. Researchers have modified the surface passivation, controlled oxygen vacancy of thematerial, and deposited the co-catalysts chemically or physically in order to protect photocatalytic functions. Still
the dynamic role of surface passivation has not been fully studied yet.
Herein we applied uniformed metal oxide passivation layer that were prepared by atomic layer deposition(ALD) on tungsten trioxide (WO3) electrodes to investigate the role of the passivation overlayer. We tested
photoelectrochemical results according to metal oxide passivation of tungsten trioxide material. In particular,
using electrochemical measurement, we found the passivation of WO3 (TiO2/WO3) clearly more reduced electron
trapping site than bare WO3 which is chemical reaction process (to form as HxWO3). As well as transientabsorption spectroscopy measurements, we showed that the ultra-fast electron trapping pathway in the presence ofTiO2 overlayer (ca. ps) under the working applied bias condition. On the other hands, the photo induced hole
injection efficiency was more shortened for passivation metal oxides (TiO 2 and Al2O3) than materials without
passivation. We concluded the relatively longer-trapped hole density increases with TiO2 passivation layer tofacilitate water photo-oxidation in photoelectronic devices.

Current / mA/cm2

1.0

WO3
TiO2 / WO3

0.8

Al2O3 / WO3

0.6
0.4
0.2
0.0
0.0

0.4

0.8

1.2

1.6

Potential / V vs Ag/AgCl
Figure 1. Linear sweep voltammetry of transparent WO3 electrode with TiO2 and Al2O3 passivation layer on WO3electrodes[1] Kim, W.; Tachikawa, T.; Monllor-Satoca, D.; Kim, H.; Majima, T.; Choi W. Promoting water photooxidation on transparent WO 3 thinfilms using an alumina overlayers. Energy and Environmetal Science, 2013. 6, 3732-3739[2] Corby, S.; Francas, L.; Selim, S.; Sachs, M.; Blackman, C.; Kafizas, A.; Durrant, J. Water oxidation and electron extraction kinetics innanostructured tungsten trioxide photoanodes. Journal of the American Chemical Society, 2018. 140, 16168-16177.

Utilization of Fe-oxide nano-particles supported by mesoporous SiO2 for water
purification: organic dye removal

1

Hyun Ook Seo1
Department of Chemistry and Energy Engineering, Sangmyung university, Seoul, 03016,
Republic of Korea
E-mail: hyun.ook.seo@smu.ac.kr

We combined the small Fe-oxide nanoparticles (~ 10 nm) with a commercially available mesoporous
SiO2 and examined its performances as an adsorbent for organic dye removal from aqueous phase. Fe-oxide
nanoparticles were embedded inside the pores of mesoporous SiO2 via a temperature regulated-chemical vapor
deposition (tr-CVD) followed by a thermal annealing process. Removal efficiency and reusability of mesoporous
SiO2 adsorbents were improved by incorporation Fe-oxide nanoparticles. Those were attributed to high affinity
towards organic dyes adsorption and catalytic activity towards thermal degradation of adsorbed dyes of thesurface of Fe-oxide nanoparticles. Thermodynamics and kinetics of organic dye adsorption on Fe-oxide/SiO2
particles were also examined and the results were compared to that of bare SiO2 particles by studying adsorption
behaviors of each adsorbent towards methylene blue (MB) as a model system.

[1] ACS Omega, 2019, 4, 6, 9745-9755[2] Advanced Powder Technology, under revision

The computational studies on key parameters of triplet harvesting OLED materials
Sunwoo Kangaa

Display Research Center, Samsung Display Co., 1 Giheung-gu, Gyunggi, South Korea

Since the requirement of highly efficient organic light-emitting diodes, the phosphorescence andthermally delayed fluorescence emitters have been paid tremendous attention in the field of display industry
because of their 100 % internal quantum efficiency (IQE) with triplet harvesting. On the other hand, a significant
challenge has still remained that the device lifetime of phosphorescence and TADF emitters are extremely shorter
than that of conventional fluorescence emitter. Therefore, fluorescent OLEDs are still used commercially in blue
subpixels. Tremendous efforts to replace the conventional blue fluorescence emitter have been intensely reported
to understand the nature of electronic and photo-physical properties of phosphorescence and TADF emitters.
Nevertheless, it is still insufficiently discussed and reported the indispensable parameters in which they affect tothe efficiency and durability of phosphorescent and TADF OLED devices. In present work, we introduce thetheoretical studies of the key parameters to impact on the efficiency and device lifetime of phosphorescence and
TADF emitters.

Enantioselective Carbonyl Addition Reactions of Diazo Compounds Catalyzed by
COBI
Do Hyun Ryu
Department of Chemistry, Sungkyunkwan University,
Suwon 440-742, Republic of Korea,
E-mail: dhryu@skku.edu
The proton-activated chiral oxazaborolidinium ion (COBI) catalyst, which can activate various carbonylcompounds such as aldehydes, ketones, acroleins, and enones through Lewis acid-base interactions andsynergistic hydrogen bonds, facilitates asymmetric 1,2- or 1,4-carbonyl additions of nucleophiles.1 Nucleophiles
bearing trialkylsilyl groups successfully reacted with aromatic, aliphatic, and α,β-unsaturated aldehydes through
1,2-addition reactions resulting in chiral β-hydroxyl esters. In addition, optically active β-keto esters and allcarbon quaternary aldehydes were synthesized successfully through asymmetric 1,2-addition of diazo compounds
and tandem H- or C-migration, respectively.2 Nucleophilic 1,4-addition of diazo compounds and chemoselective
ring-closure afforded an efficient approach to cyclopropanes; and their tandem rearrangements provided four- fiveand seven-membered cyclic compounds with excellent stereoselectivity.3
In this talk, our recent studies on COBI-catalyzed asymmetric nucleophilic carbonyl addition and tandem
reactions will be presented. Logical mechanistic explanations of asymmetric COBI catalysis will be also
discussed.

[1] Shim, S. Y.; Ryu, D. H. Acc. Chem. Res. 2019, 52, 2349.
[2] (a) Gao, L.; Kang, B. C.; Hwang, G.-S.; Ryu, D. H. Angew. Chem. Int. Ed. 2012, 51, 8322. (b) Lee, S. I.; Hwang, G.-S.; Ryu, D. H. J.
Am. Chem. Soc. 2013, 135, 7126. (c) Gao, L.; Kang, B. C.; Ryu, D. H. J. Am. Chem. Soc., 2013, 135, 14556.
[3] (a) Gao, L.; Hwang, G.-S.; Ryu, D. H. J. Am. Chem. Soc. 2011, 133, 20708. (b) Shim, S. Y.; Cho, S. M.; Venkateswarlu, A.; Ryu, D. H.
Angew. Chem. Int. Ed. 2017, 56, 8663. (c) Shim, S. Y.; Choi, Y.; Ryu, D. H. J. Am. Chem. Soc. 2018, 140, 11184. (d) Pandit, R.; Kim, S.
T.; Ryu, D. H. Angew. Chem. Int. Ed. 2019, 58, 13427.

Disordered Layers on WO3 Nanoparticles Enable Photochemical Generation of
Hydrogen from Water
Luyang Wang

College of New Materials and New Energies, Shenzhen Technology University, Shenzhen, Guangdong
518118, PR China
E-mail: wangluyang@sztu.edu.cn

Tailored defects on semiconductor surface can provide active catalytic sites and effectively tune theelectronic structure for suitable optical properties. Herein, we report that surface modification of WO 3 withdisordered layer enables the photochemical hydrogen evolution reaction (HER) from water. A simple room
temperature solution process with lithium-ethylenediamine (Li-EDA) alters the surface of WO3 with localized
defects that form a thin disordered layer. Both structural and optical characterizations reveal that such disorderedlayer induces an upshift in Fermi level and the elevation of the conduction band of WO 3 above the hydrogen
reduction potential. Using alkaline sacrificial agent, Li-EDA treated WO3 shows a co-catalyst-free photochemicalhydrogen evolution rate of 94.2 μmol g−1 h−1 under simulated sun light. To the best of our knowledge, this is thefirst example of WO3 as a direct photocatalyst for hydrogen generation from water via simple surface defectengineering.

Electronic Structures and Charge Carrier Dynamics in TiO2 Nanoparticles
Jin Yong Lee
Department of Chemistry, Sungkyunkwan University, Suwon 16419, KOREA
E-mail: jinylee@skku.edu
In our previous study, we reported the influence of size and shapes on the electronic structure of reduced
TiO2 nanoparticles1,2 as well as functional dependence on band gaps of metal oxides using density functional
theory calculations.3,4 We provided a predictive map of how the anatase-rutile level alignment varies from thesmallest nanoparticles to the bulk6 and also found that the enhanced catalytic activity of TiO2 nanoparticles byoxygen vacancy from the energy levels.5 In this talk, we focus on charge carrier dynamics in the presence ofoxygen vacancies in TiO2 nanoparticles (NPs). We use density functional theory and nonadiabatic molecular
dynamics to demonstrate that ground state multiplicity, defect levels and formation energies are strongly affectedby vacancy location. Quantum dynamics simulations show that electrons and holes are trapped within several
picoseconds, while recombination of the trapped charges varies broadly in time, ranging from tens of picoseconds
to nanoseconds. Specifically, NPs with missing partially-coordinated oxygens at the NP surface showed fastrecombination, while NPs with missing highly-coordinated oxygens below the NP surface or singly-coordinatedoxygens at NP tips showed slow recombination, even slower than that in the pristine NP. The diverse charge
recombination scenarios revealed by the nonadiabatic molecular dynamics simulations rationalize thecontradictory experimental results on TiO2 NP photocatalytic activity and provide guidelines for rational design ofnanoscale metal oxides for solar energy harvesting and utilization.
[1] Lamiel-Garcia, O.; Ko, K. C.; Lee, J. Y.; Bromley, S. T.; Illas, F., J. Chem. Theory Comput, 2017, 13, 1785.
[2] Cho, D.; Ko, K. C.; Lamiel-Garcia, O.; Bromley, S. T.; Lee, J. Y.; Illas, F., J. Chem. Theory Comput., 2016, 12, 3751.
[3] Ko, K. C.; Lamiel-Garcia, O.; Lee, J. Y.; Illas, F., Phys. Chem. Chem. Phys. 2016, 18, 12357.
[4] Viñes, F.; Lamiel-García, O.; Ko, K. C.; Lee, J. Y.; Illas, F., J. Comput. Chem., 2017, 38, 781.
[5] Kim, S.; Ko, K. C.; Lee, J. Y.; Illas, F., Phys. Chem. Chem. Phys., 2016, 18, 23755.
[6] Ko, K. C.; Bromley, S. T.; Lee, J. Y.; Illas, F., J. Phys. Chem. Lett. 2017, 8, 5593.
[7] Nam, Y.; Le, L.; Lee, J. Y.; Prezhdo, O. V. J. Phys. Chem. C 2018, 122, 5201.
[8] Nam, Y.; Le, L.; Lee, J. Y.; Prezhdo, O. V. J. Phys. Chem. Lett. 2019, 10, 2676.
[9] Nam, Y.; Lim, J. H.; Ko, K. C.; Lee, J. Y. J. Mater. Chem. A 2019, 7, 13833.

Solid Electrolytes for Next Generation of Rechargeable Na Batteries
Yumei Wang,1 Zhongting Wang,1 Jianguo Sun,1 Feng Zheng,1 Masashi Kotobuki,1,2, # Kaiyang
Zeng,1,2 and Li Lu1,2, *1

Department of Mechanical Engineering, National University of Singapore, 9 Engineering Drive 1,
Singapore 117575.
2
National University of Singapore (Suzhou) Research Institute, Suzhou, P.R. China, 215125.
#
Current address: Department of Materials Science and Engineering, National University of Singapore,
9 Engineering Drive 1 Singapore 11757
E-mail: luli@nus.edu.sg
Rechargeable Na batteries are considered as the next generation rechargeable batteries to power portableelectronic devices, electric/hybrid electric vehicles and large-scale grid, owing to the wide availability of Na
resources and low price. Nevertheless, the widely used liquid electrolyte raises severe safety concerns, due to its
leakage, volatilization and high flammability. In the past decades, solid-state electrolytes have attracted increasing
attentions, as they are anticipated to fully solve the safety issues related to the use of conventional liquid
electrolytes.
We report the development of high-performance NASICON/PEO composite electrolytes (CE) for Na
batteries. With the novel combination of nanostructured NASICON framework and continuous PEO filler, an
outstanding room-temperature ionic conductivity of 1.4×10−4 S cm-1 is obtained. The fast Na-ion diffusion
pathways at the 3D interconnected NASICON-PEO interfaces are visually observed for the first time via
Scanning Probe Microscopy, contributing to the excellent ionic conductivity in CEs. The NASICON frameworkfurther strengthens the mechanical structure of CEs and effectively suppress Na dendrites. The Na metal
symmetric cell with the CEs exhibits good cycling stability for over 200 h with low overpotential. Moreover,intimate and stable contact is achieved between the CEs and solid ceramic electrodes at room temperature, alongwith low electrolyte-electrode interface impedance and good durability, due to the high flexibility of CEs.
Prototypes of all-solid-state Na batteries using the CEs are developed, demonstrating good long-term cyclability,
which verifies that the present solid-state CEs are promising alternatives to the conventional liquid electrolytes.
[1] J.A.S. Oh, L. He, A. Plewa, M. Morita, Y. Zhao, T. Sakamoto, X. Song, W. Zhai, K. Zeng, and L. Lu, * ACS applied materials &interfaces. 2019.

Visible light-responsive Fe-loaded TiO2 photocatalysts for total oxidation ofvolatile organic compounds: fundamental studies towards large-scale production
and applications
Shahid Saqlain1, Byeong Jun Cha1, Soong Yeon Kim1, Tae Kyu Ahn1,2, Cheolwoo Park2,
Hyun Ook Seo3, and Young Dok Kim1
1

Department of Chemistry, Sungkyunkwan University, Suwon, 16419, South Korea
Department of Energy Science, Sungkyunkwan University, Suwon, 16419, South Korea
3
Department of Chemical and Energy Engineering, Sangmyung University, Seoul, 03016, South Korea
2E-mail: ydkim91@skku.edu
Various Fe loadings were applied onto P25 TiO2 using temperature-controlled vapour deposition and theresulting structures were subsequently annealed at 750oC. As-received TiO2 was nearly photo-catalyticallyinactive for acetaldehyde decomposition under visible light, but when a very small amount of Fe below thethreshold was loaded, the activity became maximized. Control of Fe loading is critical to prepare high-performing
Fe-TiO2 photocatalysts since a larger amount of Fe forms larger iron oxide particles, which induce non-radiative
recombination of the optically excited electron-hole pairs, thereby reducing the photocatalytic activity. Besideacetaldehyde, visible-light induced total oxidation of toluene catalysed by Fe-deposited TiO2 with a highefficiency was confirmed as well. Operando FT-IR was used for shedding light on the mechanism of oxidation of
acetaldehyde and toluene by visible-light and Fe-deposited TiO2, deactivation of catalyst surface and regenerationof deactivated surface. Finally, a strategy towards large-scale production and stable fixation of photocatalyst
powder on surfaces of construction materials for real air purification applications are discussed.

Figure 2 a) Acetaldehyde removal and b) CO2 evolution induced byvisible light and Fe-deposited TiO2 with various amounts of Fe aredisplayed as a function of reaction time.

DFT studies for the organic reaction and the microporous organic polymer
Sensors

Kyoung Chul Ko

Department of Chemistry Education, Chonnam National University, Gwang-ju 61186, Korea
E-mail: kcko1982@jnu.ac.kr

Experimentally, it was found that three different products can be obtained from the reaction of DBCA andarylalkynes under aqueous conditions. [1] Diarylalkynes with activating groups provided 1,2-diketone derivatives
as the major products, whereas diarylalkynes with a non-activating group or alkylarylalkynes gave α,αdibromoketone derivatives as the major products. In addition, diarylalkynes with deactivating groups provided
1,2-dibromoalkenes. Based on DFT calculations, we proposed the possible reaction pathways to understand thereason for the substituent effect yielding three different major products. As the second topic, the way ofunderstanding the fluorescent sensing mechanisms of the microporous organic polymers will be presented on thebasis of the calculated molecular orbital energy levels for the model systems. [2][1] Eunjeong Cho, Aravindan Jayaraman, Junseung Lee, Kyoung Chul Ko, and Sunwoo Lee, Adv. Synth. Catal. 361, 1846 (2019)[2] Sang Hyun Ryu, Doo Hun Lee, Sang Moon Lee, Hae Jin Kim, Yoon-Joo Ko, Kyoung Chul Ko, and Seung Uk Son, Chem. Commun. 55,
9515 (2019)Environmental Responsive Properties of Particle Size or Morphology Controllable
Oxides, Nitrides and Oxynitrides
Shu YIN* and Yusuke AsakuraInstitute of Multidisciplinary Research for Advanced Materials, Tohoku University. 2-1-1, Katahira,Aoba-ku, Sendai, Japan
E-mail: shuyin@tagen.tohoku.ac.jp
Hydrothermal or solvothermal process has become a promising way for the synthesis of inorganic
functional nanomaterials, because of the possibility for producing nano-size crystals with soft agglomeration, andcontrolling the phase composition, particle size or morphology by optimizing reaction conditions. In order todevelop novel functionality of oxide, nitride and oxynitride based materials, particle size or morphological control
is an effective way and an interesting research topic. In the present talk, the synthesis and characterization ofparticle size or morphology controllable oxides, nitrides and oxynitrides will be introduced. The morphology
control of some oxide materials were successfully realized by environmental friendly solution process. Also,
nitride materials such as GaN and AlN with controllable particle size and morphologies were successfully
prepared from α–GaOOH ot AlOOH precursors by a direct nitridation method under NH3 flow. The nitridation
was carried out at various temperatures to obtain nitrides with different oxygen contents, which played importantrole to photocatalysis and gas sensing applications. Although the oxide based materials showed very limited gas
sensing property, the nitride and oxynitride based materials showed excellent environmental gas response
properties with high sensing sensitivity and gas selectivity. The plate-like morphology of nitrides, such as AlN,
had the lowest sintering temperature, indicating its excellent sintering behavior compared with othermorphologies. Also the nitrides showed excellent gas sensing stability and repeatable property after being exposedin hydrogen gas at 500oC.
[1] S.YIN, J. Ceram. Soc. Jpn., 123, 823-834, 2015.
[2] Z.ZHAO, J.FAN, H.CHANG, Y.ASAKURA, and S.YIN*, Sci. Chn. Technol. Sci., 60, 1447-1457, 2017.
[3] A. HERMAWAN, H. SON, Y. ASAKURA, T. MORI, S. YIN*, J. Asian Ceram. Soc., 6, 63-69, 2018
[4] A. HERMAWAN, Y. ASAKURA, M.KOBAYASHI, M.KAKIHANA, and S. YIN*, Sensors & Actuators: B. Chem., 276, 388–396,
2018.

Trends in quantum computational chemistry

Joonsuk Huh
Department of Chemistry, Sungkyunkwan University, Suwon 16419, KOREA
E-mail: joonsukhuh@skku.edu

Molecules are the most prominent systems to be explored by quantum computers because they carry
intrinsic quantum natures, and the corresponding quantum mechanical calculations are demanding. In my talk, I
will present the recent developments in quantum computation for chemical problems.

DFT Exploration of Graphyne Materials and their Catalytical Activity toward
Oxygen Reduction Reaction
Baotao Kang*
School of Chemistry and Chemical Engineering, University of Jinan, Jinan, China
E-mail: chm_kangbt@ujn.edu.cn
Developing cheap but efficient metal-free oxygen reduction reaction (ORR) electrocatalysts to substitutefor Pt has been a hot issue in the energy and environment fields. Thus, the pursuit of effective but inexpensive
ORR catalysts without metal has become a hot issue at present. Recently, nitrogen doped graphdiyne (NGDY) has
been reported to have comparable oxygen reduction reaction (ORR) performance to Pt-based catalysts. However,the source of this enhanced ORR performance is not clearly understood. Herein, density functional theory
calculations were performed to study the detailed ORR process on NGDY to explore the reaction mechanism atmolecular level. Additionally, despite extensive studies on carbon alloy catalysts (CACs), defects like heteroatom
doping are still necessary. However, the defect content of defect-engineered CACs is just about 2–5% which
strictly limits the number of active sites. Hence, we have been working on developing new metal-free ORR
catalysts with comparable performance to Pt but possessing plenty of active sites. By performing density
functional theory (DFT) calculations, we suggest the (5, 0)-γ-graphyne nanotube would be excellent metal-free
ORR catalysts. Its limiting potential was computed to be 0.80 V and the number of active sites is up to 16.7%,
much better than previously reported CACs.

Fig 1. Illustration of ORR on graphyne

The properties of transition metal atoms on γ-GraphyneSunkyung Kima,b, Pablo Gamalloc, Francesc Vinesc,*, Jin Yong Leea,*abDepartment of Chemistry, Sungkyunkwan University, Suwon 16419, Republic of Korea,

Department of Basic Science, Korea Air Force Academy, Cheongju 28187, Republic of Korea,cDepartament de Ciencia de Materials i Quimica Fisica & Institut de Quimica Teorica i

Computacional (IQTCUB) Universitat de Barcelona, c/Marti i Franques 1, 08028 Barcelona, Spain
E-mail: sunkyungkim@afa.ac.kr
We have investigated the behavior of all 3d, 4d, and 5d transition metal (TM) atoms on γ-graphyne twodimensional carbon allotrope using density functional theory calculations. The acetylenic linkages in graphyne
structure brought distinct properties, including good chemical stability, large surface area, and improved
membrane permeability as well as remarkable properties of graphene. From the systematic study obtaining TM
atoms adsorption minima on γ-graphyne, Ni, Pd, La, and Au atoms showed special results among 30 3d, 4d, and
5d TMs. First, the adsorption energies of Ni and La atoms on graphyne sheet are higher than the cohesive energies.
La atoms adsorb above the acetylenic ring and strongly n-dope γ-graphyne, while the TM atom adopts an electron
acceptor character. In the case of Ni, the adatoms occupy in-plane sites of the acetylenic ring, adopting a low
electron donor character and reducing the γ-graphyne band gap to 0.36 eV. These large adsorption energy means
γ-graphyne could be a possible support-material for TM single atom catalysts. Second, Some 3d, Pt-group, andcoinage metals (Fe, Pd, Pt, Au) show small diffusion energy (Ediff) values (below 0.05 eV). It suggests that TM
atom trespassing is possible at affordable conditions of temperature and pressure. The equal distribution of theadsorption energy of a TM atom in the systems degrees of freedom reveal that for some TMs (Pd and Au), thediffusion across the γ-graphyne layer would be feasible versus the possible anchoring of the atoms to the γgraphyne network. Such TMs trespassing the γ-graphyne layer in a hypothetical aqueous solution is notaccompanied by H2O, as the Ediff barrier is estimated to be 5.13 eV, even when accounting for possible γ-graphyne
dent deformations to facilitate the molecular trespassing. Γ-graphyne is pointed as a possible effective membrane
to sieve late TM atoms, specially, Pd and Au.

Investigation the lithium ion battery performances of SnO2-based anode
Yongnan Zhao
School of Material Science and Engineering, Tiangong University, Tianjin 300387, China

Conversion reactions of SnO2-based anode materials have recently been confirmed reversible by using
well-designed nanostructures, while the detailed mechanism is still ambiguous. Unwrapping the real mechanism
is helpful to design high-performance SnO2-based anode materials. We designed and fabricated a nanoarchitectureof ultrafine SnO2 (3 − 5 nm) anchored on carbon nanofibers (denoted as u-TOCNFs). The u-TOCNFs exhibitshigh reversible capacity of 1006.4 mAh·g−1 and good cycle stability mainly due to good dispersion of ultrafine
SnO2 on the conductive carbon nanofibers. TEM observations confirm the presence of amorphous SnO2 on thedelithiated nanoanode at 1.28 V after 100 cycles. Charge/discharge induced amorphization of SnO2 nanocrystals
is firstly observed that readily explain the capacity increasing around 100 cycles.
Furthermore, we develop a facile hydrothermal-carbonization approach to rationally fabricate a novel
sycamore-fruit-like SnO2-based anode material (denoted as H7-500) to simultaneously achieve high capacity,
long-term cycling stability and ultrahigh rate capability. H7-500 possesses a sycamore-fruit-like hierarchicalstructure and is composed of 6 − 8 nm SnO2 nanoparticles coated with 1.7 nm thin carbon skins embedded on thesurface region of 400 nm highly porous carbon spheres. The formation mechanism is confirmed to be promotedby the Ostwald ripening. The unique structure not only solves the conventional problem of pulverization, particle
aggregation and volume changes but also enhances structural integrity and the reversible reaction, and accelerates
the reaction rate. These features render the materials excellent electrochemical performances with high capacity,
superior rate capability and long-term cycling stability.
[1] Huang, Z.; Gao, H.; Yang, Z.; Wang, Q.; Wang, F.; Ju, J.; Kwon, Y.; Zhao, Y., Materials & Design, 2019, 180, 107973[2] Huang, Z.; Gao, H.; Ju, J.; Yu, J.; Kwon, Y.; Zhao, Y., Electrochem. Acta, https://doi.org/10.1016/j.electacta.2019.135297.

An open-tubular lateral electric field capillary electrochromatography for thesimulatneous separation of micro-objects
Guanghai Piao, Lu Liu, Mingshi Jin*
Department of Chemistry, MOE Key Laboratory of Biological Resources of the Changbai Mountain andFunctional Molecules, Yanbian University, Park Road 977, Yanji 133002, Jilin Province, PR China
Email: msjin1231@ybu.edu.cn

An open-tubular radially cyclical electric field-flow fractionation technique which involved a CyEIFFF
that performed within an annular channel is proposed in this study. The feasibility for on-line separation andsimultaneous determination of various particles was experimentally demonstrated. The system was set up by
using a stainless steel tube and a platinum wire which were modified with ionic liquid/mesoporous silica materials
as the external and internal electrode, respectively. Particles in the channel were affected by electric force, viscous
force and electrostatic interaction force when radially electric field was applied. Different particles showeddistinctive migration behaviors and distances depending on the different multitude of forces being exerted. Samekind of particles form an annular distribution with same annulus on the cross section. Under laminar flow,
different particles formed a conical arrangement within the annular separation channel and were eventually
separated. Voltage, frequency and duty cycle value are the main parameters affecting the separation of particles.
By adjusting these parameters, particles migrate in a zig-zag trajectory movement on one side of the electrodes(mode I), while particles reach at both sides of the electrodes in mode II. All six polystyrene particles werecompletely separated with high resolution within several minutes under these modes. The proposed on-line
separation technique exhibits potential for the effective separation of various micro-objects.
Key words: micro-objects, chromatography, electrophoresis, lateral electric field, simultaneously separation

How Do Electric Fields and Ambient Oxidants Affect Charge Transfer in
Organic Semiconductors
Hongguang Liu
College of Chemistry and Materials Science, Jinan University, 601 Huang-Pu Avenue West, Guangzhou
510632, China.
E-mail: hongguang_liu@jnu.edu.cn

A key parameter dictating the rate of charge transfer within organic semiconductors is reorganizationenergy (λ), an energy associated with geometry changes during hole/electron transfer. Of great interest is thatexternal electric fields (EEFs), which are ubiquitous in electronic devices yet commonly overlooked in thecomputation of λ, can have a significantly greater impact than conventional substitutions. By performing density
functional theory calculations, we revealed the role of ambient oxidants and EEFs and in the degradation processof a typical n-type organic semiconductor. Compared to the most common ambient oxidants, O3, though seldom
considered, can easily react with >C=C< in the π-conjugated charge-transfer center forming stable ozonides,
which could be one of the underlying causes for relevant device failures. It is noteworthy that EEFs can either
accelerate or hamper the degradation process depending on the field direction.

WATER DRIVEN TRIBOELECTRIC NANOGENERATORS
Peng Cui, Gang Cheng*, Zuliang Du*

Key Lab for Special Functional Materials, Ministry of Education, School of Materials Science &Engineering, Henan University
E-mail: cuipeng@henu.edu.cn

A triboelectric nanogenerator (TENG) is an energy harvesting device which converts the mechanicalenergy into electricity by a conjunction of triboelectric effect and electrostatic induction. Normally, TENGs needa relatively dry environment to provide a stable output since surface triboelectrification would be reduced owing
to the presence of water molecules. However, water-related energy sources including ocean waves, waterfalls, andrain droplets in the environment have abundant amounts of energy. We intend to explore a new type of prototype
TENG which can convert the water related energies into electricity. We have utilized both organic films andinorganic materials as triboelectric layer in TENGs and water itself could be one of the materials to generate
triboelectricity. Thus, the contact electrifications between water and triboelectric layers have been used to harvest
water related energies. We also demonstrate a hybrid energy harvesting system by combination of water driven
triboelectric nanogenerators (WD-TENG) with solar cells in which the solar energy conversion efficiency isenhanced due to the anti-reflective effect induced by WD-TENG. The introduction of WD-TENG in the hybrid
system is a beneficial complement for solar cell broadening the workable environment of the solar cell. Moreover,
we also demonstrate a bottom-up strategy to direct grow layered double hydroxides on metal electrodes to serve
as a TENG which could be simply scale up to meter size. The energy conversion mechanism is also studied on thebasis of the simulations. We believe these novel concepts and designs of WD-TENG will serve as the steppingstone for future related TENG studies and inspire the development of TENG toward discovering and facilitating
new renewable energy sources from nature.

[1] Adv. Mater. 2014 10.1002/adma.201400373[2] ACS Nano 2014 8, 6440-6448[3] Nano Energy 2014 9, 291-300[4] ACS Nano 2014 8, 1932-1939[5] Nano Energy 2019 10.1016/j/nanoen.2019.104188

Structural and Binding Properties on Aβ Mature Fibrils Due to the Histidine
Tautomeric EffectHu Shi*
Department of Chemistry and Chemical Engineering, Shanxi University
E-mail: hshi@sxu.edu.cn

At the deprotonated state, histidine has two tautomers with protonated at either N-ε or N-δ site in theimidazole ring with the tautomer ratio is ε:δ=1:0.16 in both gas and aqueous phases. Our previous studies
suggested that tautomeric effect of three histidine residues can influence strongly the secondary structures ofAβ40 and Aβ42. Even for homodimer and pentamer, our findings indicate that a certain combinations of isomerstate can rapidly promote Aβ aggregation. However, histidine behaviors on mature fibrils are still unknown. In thecurrent study, we investigated mature fibrils with various histidine states to understand the structural properties of
the histidine tautomeric effect on mature fibrils. Our results show that substituting chain 1 with different histidine
states affects Aβ structural properties in A2, D7−G9, H14−Q15, S26−N27, and G33−G37 regions. The binding
free energies with substituted fibrils were influenced not only along the axial direction, but also between duplex
fibrils. Our results suggest that substituted (εδδ) preferentially disturbed the stability among the current mature
fibrils. Further, H-bonded network differences indicate that twisted morphologies in mature fibrils are derived
from the position and orientation of the imidazole ring in histidines. Our current study helps to elucidate histidine
behaviors on mature fibrils, which will present opportunities to understand the misfolding mechanisms.

Design, Preparation, and Application of Organic/Inorganic Hybrid Materials
Bingning Wang
Department of Chemistry and Chemical Biology, University of New Mexico
MSC 03 2060, 1 UNM, Albuquerque, NM 87131

In this presentation, I will describe our research efforts in developing bottom-up approaches toward
organic/inorganic hybrid materials with tailor-designed chemical structures, controlled nanomorphologies andspecifically targeted functions. First, a versatile toolbox employing supramolecular chemistry that is capable ofprecisely nanostructuring multi-component hybrid materials through self-assembly processes is described.
Specifically, we show that well-defined conjugated polymer (CP)/fullerene core-shell composite nanofibers (NFs)
can be obtained through cooperation of orthogonal non-covalent interactions including block copolymer (BCP)
self-assembly, CP crystallization, fullerene aggregation and hydrogen bonding interactions. Organic photovoltaic(OPV) devices applying these NFs display improved controllability of morphologies at both macroscopic andmicroscopic levels, as well as enhanced efficiencies and stability, over their conventional bulk heterojunction(BHJ) counterparts. Secondly, our recent efforts in controlling nanomorphologies of metal-organic framework(MOF)-polymer composite membranes will be discussed. By using a templated growth mechanism, well-defined
one-dimensional MOF nanotubes and nanorods could be obtained by simply varying the reactant concentrations.
Intriguingly, when the template pore sizes are reduced to 30 nm, single crystal MOF nanowires with lengths up to
2 micrometers could be obtained that also displayed preferred lattice orientation. Such findings are potentially
useful in gas and liquid separation applications.

Introduction of Novel GABAergic Pesticides and New Pesticides Discovery in
Shenyang University of Chemical Technology

Hui Jin
Institute of Functional Molecules, Shenyang University of Chemical Technology,
Shenyang 110142, China
The γ-aminobutyric acid (GABA) receptor is an important target for many insecticides, acaricides,
anthelmintics and rodenticides. The extracellular and transmembrane domains have multiple targets forantagonists, agonists and modulators with various types. Recently, two novel chemotype insecticides werereported, i.e. the meta-diamides and isoxazolines which do not have target site cross-resistance with other types of
insecticides. Therefore, these two types of insecticides are of particular importance.
Recently, we have discovered some novel isoxazoline and meta-diamide compounds with highinsecticidal activities targeting on diamond back moth, rice stem borer and armyworm. Due to the new activationmode, our compounds are effective to chlorantraniliprole-resistant species, and some promising compounds areunder field test. In addition, research projects on the discovery of new acaricide, fungicide, bactericide, and AKT
inhibitor were also going on in our institute.