bluuebunny/crossref_metadata_2025_split huggingface dataset:
Meeting Anode Material Cost Goals through Understanding Performance Drivers and Production Processing Costs
Authors: Deveney Bridget 
Published: February 2020

Lithium Ion has the potential to convert transportation in the United States over to fully electric green technology. The major remaining barrier is not technical but cost. The cell level component cost is close to half of the overall cost of a Li Ion battery pack for an electric vehicle. Traditionally the cathode material has been the main cost driver but with the move to cathodes containing less Cobalt and Nickle and more Manganese and Iron the anode has become an equal cost driver. Synthetic graphite offers high performance in cycle and calendar life with well controlled production quality but significantly higher cost. Natural graphite materials are generally known to offer lower cost, but with limitations in quality consistency, environmental concerns, and finished cost that is still not low enough to allow Lithium ion to dominate vehicle and grid markets. This talk will detail the performance drivers and tradeoffs of various types of graphite anode materials and how the traditional graphite industry can bring capital equipment infrastructure and production scale knowledge to produce low cost high performance anode materials.
Novel Electrolyte Additives for Improving the Stability of High Voltage Electrode/Electrolyte Interface
Authors: Xing Lidan , Li Weishan 
Published: February 2020

Development of high specific capacity and high operating voltage cathode material is critical in making next generation high energy density lithium ion battery to satisfy the ever-growing demands for portable electronic devices and electric vehicles. However, interfacial instability of high voltage electrode/electrolyte such as electrolyte decomposition and electrode structural destruction has been found to be the main reasons hindering the development of high energy density lithium ion battery [1]. It has been widely accepted that preventing the direct contract of high voltage electrode and electrolyte would effectively improve the interfacial stability of electrode/electrolyte, which can be achieved by surface coating and electrolyte additive [2-4]. In this work, we will propose several novel film-forming electrolyte additives that dramatically improved the cyclic stability and rate capability of high voltage cathode, including lithium-rich layered nickel manganese cobalt oxide [Li(Li0.2Ni0.13Mn0.54Co0.13)O2], layered lithium nickel cobalt manganese oxide (LiNi1/3Co1/3Mn1/3O2) and lithium nickel manganese oxide (LiMn1.5Ni0.5O4). The mechanism of the additives will be discussed via combination of theoretical calculations and experimental characterizations.
References:
[1] Kang Xu, Electrolytes and interfaces in Li-ion batteries and beyond, Chem. Rev. 2014, 114:11503-11618.
[2] Jianhui Li, Lidan Xing*, Ruiqin Zhang, Min Chen, Zaisheng Wang, Mengqing Xu, Weishan Li, Tris(trimethylsilyl)borate as an electrolyte additive for improving interfacial stability of high voltage layered lithium-rich oxide cathode/ carbonate- based electrolyte, J. Power Sources, 2015,285:360-366.
[3] Wenna Huang, Lidan Xing*, Ruiqin Zhang **, Xianshu Wang, Weishan Li*, A novel electrolyte additive for improving the interfacial stability of high voltage lithium nickel manganese oxide cathode, J. Power Sources, 2015,293:71-77.
[4] Wenna Huang; Lidan Xing*; Yating Wang; Mengqing Xu; Weishan Li*; Fengchao Xie; Shengan Xia, A novel electrolyte additive for lithium nickel manganese oxide cathode of high voltage lithium ion battery, J. Power Sources,2014,267:560-565.
New Insights on Aromatic Pathways in Porphyrinoids
Authors: Fliegl Heike 
Published: February 2020

Electronic and spectroscopic properties of porphyrinoid macrocycles are, to a large extent, determined by the number of π-electrons participating in the conjugation network. Full control of the number of π-electrons implies full control of the aromatic or antiaromatic character of the molecule. To achieve this, knowledge about the electron mobility pathways within a molecule is essential. Experimentally, these pathways are not easily accessible. Therefore theoretical studies are necessary to complement experiments that aim at systematically synthesizing porphyrinoids with distinct properties. A possible way to achieve this is the systematic investigation of magnetically induced current densities to determine reliable aromatic pathways in molecules.[1]
In my talk I will present an overview of different ways to systematically calculate and analyze the magnetically induced current density in porphyrin based molecules. The computational approach used in my group is the gauge including magnetically induced current density method (GIMIC).[2,3] GIMIC is a independent program that is used for the calculation of magnetically induced current densities using London orbitals.[2, 3] Numerical integration of the current flow around molecular rings and along selected chemical bonds can be used for determining current pathways and the degree of aromaticity of various molecules according to the magnetic criterion.[4,5] A new feature of the GIMIC program is the calculation of the anisotropy of the magnetically induced density using gauge including atomic orbitals.[6] Very recent results obtained for various porphyrinoid molecules will be highlighted illustrating the potential and challenges of the method.[7-9]

References:

[1] D. Sundholm, H. Fliegl and R. J. F. Berger, Wiley Interdisciplinary Reviews (WIREs), 6, 639-678 (2016).
[2] J. Jus´elius, D. Sundholm and J. Gauss, J. Chem. Phys., 121, 3952-3963 (2004).
[3] H. Fliegl, S. Taubert, O. Lehtonen and D. Sundholm, Phys. Chem. Chem. Phys., 13, 20500- 20518 (2011).
[4] R. Valiev, H. Fliegl and D. Sundholm, Phys. Chem. Chem. Phys., 16, 11010-11016 (2014).
[5] H. Fliegl, F. Pichierri and D. Sundholm, J. Phys. Chem. A, 119, 2344-2350 (2015).
[6] H. Fliegl, J. Jus´elius and D. Sundholm, J. Phys. Chem. A, 120, 5658-5664, (2016).
[7] R. Valiev, H. Fliegl and D. Sundholm, J. Phys. Chem. A, 119, 1201-1207 (2015).
[8] R. Valiev, H. Fliegl and D. Sundholm, Phys. Chem. Chem. Phys., 17, 14215-14222 (2015).
[9] I. Benkyi, H. Fliegl, R. R. Valiev and D. Sundholm, Phys. Chem. Chem. Phys., 18, 11932, (2016).
All-Organic Rechargeable Battery with Reversibility Supported By “Water-in-Salt” Electrolyte
Authors: Dong Xiaoli , Wang Yong-Gang , Xia Yong-Yao 
Published: February 2020

Rechargeable batteries with organic electrodes are preferred to those with transition-metal-containing electrodes for their environmental friendliness, and resource availability, but all such batteries reported to date are based on organic electrolytes, which raise concerns of safety and performance. Here an aqueous-electrolyte all-organic rechargeable battery is reported, with a maximum operating voltage of 2.1 V, in which polytriphenylamine (PTPAn) and 1,4,5,8-naphthalenetetracarboxylic dianhydride (NTCDA)-derived polyimide (PNTCDA) serve as cathode and anode material, respectively. A key feature of the design is use of a “water-in-salt” electrolyte to bind “free” water; this impedes the side reaction of water oxidation, thereby enabling excellent reversibility in aqueous solution. The battery can deliver a maximum energy density of 52.8 Wh kg-1, which is close to most of the all-organic batteries with organic electrolytes. The battery exhibits a supercapacitor-like high power of 32000 W kg-1 and a long cycle life (700 cycles with capacity retention of 85%), due to the kinetics not being limited by ion diffusion at either electrode.
Fig. 1 Electrochemical performance and reaction mechanism of PTPAn in the “water-in-salt” electrolyte.

Keywords: All-organic rechargeable battery, Polytriphenylamine cathode, Polyimide anode, “Water-in-salt” electrolyte

Reference:

[1] Dong, X. L. et al. Chem. Eur. J. 2017, 23, 2560–2565.
[2] Wang, W.; Sprenkle, V. Nature Chem. 2016, 8, 204-206.
[3] Yamada, Y.; Usui, K.; Sodeyama, K.; Ko, S.; Tateyama, Y. Nature Energy, 2016, 1:16129.

Figure 1
Using SEAL and Harpoon to Search for Suitable Water-Splitting Electrodes
Authors: Wilkinson Theron J , Priewe Eva C , Menningen Kenneth L , Riha Shannon C. 
Published: February 2020

The search for suitable electrodes for photoelectrochemical water splitting extends across the periodic table. While III-V semiconductors exhibit superior light gathering properties, metal oxide semiconductors generally cost less and are more robust.
The Solar Energy Activity Laboratory (SEAL) 1 and the Heterogeneous Anodes Rapidly Perused for Oxygen Overpotential Neutralization (HARPOON)2 are simple experiments that can quickly scan for suitable oxide semiconductors. The SEAL experiment measures photocurrent and the HARPOON experiment measures oxygen production efficiency. In addition, an electroplating and lithography technique3 can produce nanowires of nearly any composition that can increase the achievable current density at the electrode surface.
Electrodes made of oxides of Fe, Cr, Zn, Al, Bi, Co, and Ni were produced in our laboratory and evaluated using the SEAL and HARPOON experiments. Promising candidates were made into nanowires for additional study. This presentation will communicate the preliminary results.
REFERENCES

J. R. McKone et al., “The Solar Army: A Case Study in Outreach Based on Solar Photoelectrochemistry, “ Rev. Adv. Sci. Eng.
3, 288 (2014).

S. E. Shaner et al., “Discovering Inexpensive, Effective Catalysts for Solar Energy Conversion: An Authentic Research Laboratory Experience,” J. Chem. Educ.
93, 650 (2016).

http://www.unitedsci.com/product-catalog/making-wire-lithograph-pressure-sensor-nanotechnology-stem-kit
Electrodeposition of a Selective Coating Based on Black Cobalt on Stainless Steel (AISI 304) and Inconel 600 Substrates for Solar-to-Thermal Energy Conversion
Authors: Herrera-Zamora Dallely Melissa , Lizama-Tzec Francisco Iván , Arés-Muzio Oscar , Oskam Gerko 
Published: February 2020

Conversion of solar to thermal energy in solar collectors is achieved through selective coatings on metal substrates. The main characteristics of the selective coatings are a high solar absorptance and low thermal emittance, metallic substrates resistant to high operating temperatures and atmospheric corrosion. In this work, selective black cobalt solar coatings electrochemically deposited onto stainless steel (AISI 304) and Inconel 600 substrates, with an intermediate layer of bright nickel as an infrared reflector, are characterized. The transformation capacity of solar-to-thermal energy depends on the thickness of the films, which depends on the galvanostatic deposition time. Hence, by controlling the charge applied in the electrochemical deposition process, the optical properties can be optimized. The black cobalt coating used in this work has the characteristic of high absorption in the solar spectrum and low emission in the infrared, even after a thermal treatment of up to 500 °C on stainless steel substrates (AISI 304).
The thermal stability of the selective coatings was studied by means of a thermal treatment in the range of 300 and 750 °C in air, observing the change in the optical properties due to the influence on the solar absorptance and the thermal emittance. The coatings were characterized by scanning electron microscopy (SEM), X-ray diffraction (XRD) and X-ray photoelectron spectroscopy (XPS). The Vis – IR reflectance were evaluated before and after the heat treatment using an integrating sphere (2 μm to 15 μm). The black cobalt coatings presented homogeneity, stability, good adhesion and solar absorptance of 96% and thermal emittance of 7% (calculated at 100 °C). Results suggest that the electrochemically deposited black cobalt coating (UV-Vis absorber/IR reflector/metallic substrate) can be scaled-up and applied at medium to high temperatures for the conversion of solar radiation into heat.
Electrocatalytic Properties of MoS2 In-situ Grown on Graphene Oxide as Counter Electrode for Dye-sensitized Solar Cells
Authors: Pang Beili , Shi Yongtang , Lin Shan , Wang Yingying , Dong Lifeng 
Published: February 2020

Dye-sensitized solar cells (DSSCs) have attracted great attention as one of next-generation photovoltaic devices due to low cost and simple fabrication process. A conventional DSSC consists of TiO2 photoelectrode, counter electrode (CE) and liquid electrolytes containing iodide/triiodide (I/I3
-) redox couple sandwiched between the electrodes. The CE serves to collect electrons and catalyze redox couple regeneration; thus, its material and performance determine the cost and photoelectric conversion efficiency of DSSC. Generally, noble Pt is employed as a CE owing to its rapid electron transfer ability and superior electrocatalytic behavior toward I3
- species. However, Pt is expensive and limited in resource. Hence, it is vital to find inexpensive and readily available non-Pt catalysts for the development of DSSCs.
Carbon materials, conductive polymers, transition-metal compounds, metal alloys, and their composites have been explored to replace Pt. Among these alternatives, transition-metal compounds including carbides, nitrides, chalcogenides and oxides have demonstrated some desirable performances. MoS2 consists of three atom layers: one Mo layer sandwiched between two S layers via weak Vander Waals interactions. Advantageously, MoS2 has abundant exposed active sulfur edges for catalytic activity. On the other hand, graphitic carbon nitride (g-C3N4) demonstrates excellent thermal and chemical stability as well as interesting electric properties, which make it have good catalytic activity for a variety of reactions. In addition, g-C3N4 can be economically prepared in large scale. Herein, we present the fabrication and characterization of porous g-C3N4 nanosheet/MoS2 nanoparticle (g-C3N4/MoS2) composite. Such an architecture can provide short diffusion distance for excellent charge transport as well as large contact area for fast interfacial charge separation and electrochemical reactions. As a result, the nanocomposite is anticipated to exhibit good electrochemical and catalytic activities.
In this study, we first developed a solution-based coating method to prepare g-C3N4/MoS2 counter electrode. Through a facile hydrophilization process for g-C3N4 and sintering the Mo-S precursor coated g-C3N4 at 280 °C for 12 h, crystalline MoS2 nanoparticles were formed on g-C3N4 substrate, resulting in strong mechanical adhesion. In addition, low-cost solution-processed g-C3N4/MoS2 electrode had similar electrocatalytic behavior toward I3
- species to Pt. As a result, the DSSC based on g-C3N4/MoS2 demonstrates desirable photovoltaic performance.
Cadmium Refining in Chloride Melts Using a Bipolar-Electrode Electrolyzer
Authors: Kozin Valentin F. , Blyznyuk Antonina V. , Savchuk Ruslan N. 
Published: February 2020

The kinetics and mechanism of the formation of subvalent cadmium complexes in the Cdo – CdCl2 – ZnCl2 – NH4Cl system were studied spectroscopicaly. The results indicate that metallic cadmium reacts with Cd2
2+ and Cd2
3+ complex cations. The formation of Cd2
2+ and Cd2
3+ is evidenced by the absorption bands around 270 and 335 nm, respectively, in the electronic spectrum of the melt.
The variation of the intensity of absorption bands during the reaction between Cd2+ and metallic cadmium was used to evaluate the kinetics of Cd2
2+ and Cd2
3+ formation. The rate constants for the formation of Cd2
2+ and Cd2
3+ complex cations evaluated from the slop of plot of lg(Ao - A∞) versus time are 4.22∙10-3 and 3.50∙10-3 s-1 , respectively.
The effect of the electrolysis conditions on the rate of cadmium exchange between the electrodes was examined. The anode current efficiency of cadmium dissolution was found to increase with current density and temperature and to exceed the theoretically predicted value, which was attributed to the formation of subvalent cadmium compounds.
The present results may be helpful in assessing parameters of cadmium electrorefining.
A method was proposed for electrolytic Cd refining in which electrolysis is performed in molten cadmium chloride containing Cd in lower oxidation states. The technique for the preparation of the electrolyte was described. To prevent impurity transfer from the anode to cathode, bipolar Cd electrodes were used.
The distribution ratios evaluated for typical metallic impurities in Cd show that high-purity Cd can be obtained in a single electrolysis cycle.
(Invited) Lithium Recovery and Lithium-6 Enrichment Using Innovative Electrodialysis with Lithium Ionic Conductor Membrane
Authors: Hoshino Tsuyoshi 
Published: February 2020

As a means of addressing global warming, the world is increasingly turning to the use of Li-ion batteries in electric vehicles and as storage batteries in the home; therefore, there is a growing need for Li. Furthermore, as a fuel for fusion reactors, tritium is produced by the reaction of lithium with neutrons in a tritium-breeding material.
Li is primarily recovered from salt lakes in South America but is also present in seawater. Thus, I propose a method for recovering Li from seawater by using innovative dialysis, wherein Li only permeates from the negative electrode side to the positive electrode side through a Li ionic superconductor functioning as a Li separation membrane (LISM) (Fig.1). Measurements of the Li ion concentration at the positive electrode side as a function of dialysis duration showed that the Li recovery ratio increased to approximately 7% after 72 h with no applied electric voltage, and an electrical power of 0.04 V and 0.1 mA was generated. Moreover, other ions in the seawater did not permeate the LISM. With both ends of the LISM bound with a negative and positive electrode, hydrated Li ion was transformed to Li ion only because Li ion can permeate through the LISM [1].
Furthermore, tritium needed as a fuel for fusion reactors is produced via neutron capture by lithium-6 (6Li). However, natural Li contains only about 7.8% 6Li, and enrichment of 6Li up to 90% is required for adequate tritium breeding in fusion reactors.
Therefore, new Li isotope separation technique using a Li ionic rconductor functioning as a LISM have been developed. Because the mobility of 6Li ions is higher than that of 7Li ions, 6Li can be enriched on the cathode side of a cell. Using Li0.29La0.57TiO3 (LLTO) as the Li ionic superconductor was prepared, and the relationship between the 6Li separation coefficient and the electrodialysis time was investigated. After electrodialysis, we obtained a maximum of 1.05 for the 6Li isotope separation coefficient. This result showed that the 6Li isotope separation coefficient of this method is the same as that of the amalgamation process using mercury (1.06). Thus, this method has the potential to be a superior 6Li enrichment method to produce 90% enriched tritium breeder for fusion reactors.
[1] T. Hoshino, Desalination, 359, 59-63 (2015).

Figure 1
Electrochemical Processes for Improved Efficiency of the Environmental Control and Life Support System
Authors: Vijapur Santosh H. , Wang Dan , Hall Timothy D , Pena Armando , Taylor E. J. , Cabrera Carlos R 
Published: February 2020

In order to facilitate extended human space travel, solutions and innovations are required to enable efficient long life operation of life support systems with limited earth availability. The existing supply of air and water on the International Space Station (ISS) is managed by Environmental Control and Life Support System (ECLSS) which recovers and recycles water and oxygen from human waste. The best estimates available show that this system works at efficiencies between 75% to 85% water recovery which requires relatively frequent refueling to sustain life upon the ISS. As human missions travel further into the solar system the available of earth to resupply will be diminish due to cost. Therefore, next-generation systems to recycle water, oxygen, and improve system sanitization are required to sustain life and improve efficiency. When evaluating the existing ECLSS system we find that this system has lifetime/durability limitations due inefficiencies within existing process like vapor compression distillation (VCD), reverse and forward osmosis (RO/FO), and disinfection. Requiring complex hazardous chemicals to treat and sterilize to each system in order to maintain their performance.
Within this context, Faraday Technology Inc. and the University of Puerto Rico (UPR) are working on developing a technology to neutralize or eliminate many of the contaminants that commonly foul the VCD and RO/FO systems while improving system maintenance and disinfection. Specifically, Faraday and UPR are developing a custom bioelectrochemical system to remove urea and a peroxide generation system to disinfect systems and surfaces. The initial goal of this development is to produce systems that will be compatible within the existing ECLSS while also identifying new pathways for improve recovery efficiencies and sustainability far earth life.

Acknowledgements: The financial support of NASA Contracts No. NNX17CA30P, NNX16CA43P, and NNX17CJ12C is acknowledged.
Interfacial Stability, Impact on Surface Stabilization and Charge Transfer
Authors: Pawar Gorakh , Liaw Boryann , Dufek Eric J. 
Published: February 2020

The science behind the nucleation growth and stability of deposited metal is crucial for a wide range of commercially relevant electrochemical applications including: energy/hybrid energy storage systems, semiconductors, and catalysis. The combined impact of thermal, mechanical, chemical and electrochemical factors create a complex and convoluted set of possible thermodynamic pathways related to the overall stability and growth of deposited metal. This convolution of pathways has long-ranging impacts on the durability, reliability and safety of the devices and can ultimately lead or inhibit the successful development of advanced technologies.
Routes to better understand the stability and initial structure of nucleation events and the subsequent reactivity of the metals are necessary to determine more efficient and dynamic routes to optimize performance for systems which require the electrodeposition of reactive metals. This presentation will focus on a modelling approach that looks at the combined stability and variation in stability of Li metal.
Included in the discussion will be results showing that deviation from classical theories are expected as the size of the initial Li cluster is varied. The work will also discuss how interfacial structures impact surface stability, the formation of surface interphases and ultimately how charge transfer is impacted.