bluuebunny/crossref_metadata_2025_split huggingface dataset:
(Invited) Application of Machine Learning for High-Performance Multicrystalline Materials
Authors: Usami Noritaka 
Published: July 2021

Many practical materials are multicrystalline to contain complex microstructures and crystal defects. Owing to its complexity, universal guideline regarding ideal microstructures to maximize macroscopic performance has not been fully established. Therefore, we attempt to pioneer “multicrystalline informatics” through collaboration of experiments, theory, computation, and machine learning to show how we can obtain high-performance multicrystalline materials. We employ silicon as a model material, and prepare various useful machine learning tools for efficient materials development.
One example is to predict distribution of crystal orientations in a large sample (e.g. whole 6-inch wafer) from optical images. We started with surface treatment of multicrystalline silicon wafers so that the reflection become sensitive to the crystal orientations. Multiple optical images were captured from each wafer with white-light illumination from different orientations. In addition, orientations of each crystal grain for a couple of wafers were measured by X-ray Laue scanner. The obtained data sets of reflection patterns and crystal orientations were used for training, validation, and test of a long short-term memory recurrent neural network. The trained model was applied to a test wafer to contain ~1,000 crystal grains, and the median of the estimated errors was ~3 degree.
Another example is to predict probability of generation of dislocation clusters. For this purpose, a large quantity of photoluminescence (PL) images was collected from wafers obtained from a same ingot. Three-dimensional reconstruction of PL images after extracting dislocation clusters by image processing successfully visualized distribution of dislocation clusters. Therefore, we can collect many small PL images as positive samples to act as the source of dislocations as well as negative samples. The obtained data sets were used for transfer learning of pre-trained convolutional neural network for image classification. The final output layer was changed to contain two outputs if the input image acts as the source of dislocations or not, and weights for the last edges were determined using the data sets. The network was applied to test wafers so that we can visualize probability distribution of generation of dislocation clusters. A part of sources was used for multiscale structural characterizations to clarify microscopic origins.
In addition, we are working on various machine learning models and statistical analysis for multicrystalline materials. Integration of such models is believed to be beneficial to show how we can maximize macroscopic performance of multicrystalline materials.
This work was supported by JST/CREST, Grant No. JPMJCR17J1 (2017-2023).
Hybrid Nanomanufacturing for Wearable Intelligence
Authors: Wu Wenzhuo 
Published: July 2021

The seamless and adaptive interactions between functional devices and their environment (e.g., the human body) are critical for advancing emerging technologies, e.g., wearable devices, consumer electronics, and human-machine interface. The state-of-the-art technologies, however, require a complex integration of heterogeneous components to interface the environmental mechanical stimulus, which is ubiquitous and abundant in the above applications. Moreover, all existing technologies require a power source, which complicates the system design and limits operation schemes.
I will discuss our recent progress in developing self-powered human-integrated nanodevices through the hybrid nanomanufacturing of heterostructured nanodevices with hierarchical architectures. This new class of wearable devices are conformable to human skins and can sustainably perform non-invasive functions, e.g., physiological monitoring and gesture recognition, by harvesting the operation power from the human body. This research is expected to have a positive impact and immediate relevance to many societally pervasive areas, e.g., biomedical monitoring, consumer electronics, and intelligent robotics.
Controllable Modification of NiMo-Based Electrocatalysts for Water Splitting in Alkaline Solution
Authors: Guan Yayu , Liu Yuyu , Zhang Jiujun 
Published: July 2021

Pt modified NiMo-based nanomaterials with stable morphology and structure were prepared by simple and rapid operation. The introduction of small amounts of Pt can not only improve the adsorption and desorption of oxygen intermediates due to the accompanying defects, but also improve the conductivity and promote charge transfer. The synergistic effect of Pt and NiMo-based substance can make the nanomaterials give full play to the advantages of each component, and the catalyst shows good performance in alkaline solution by adjusting the amount of Pt introduced.
Under the current density of 10 mA cm-
2, the overpotential of 102 mV is required for hydrogen evolution reaction. And 399 mV is required for oxygen evolution reaction to generate 50 mA cm-
2. In addition, the effects of direct hydrothermal method and immersion method about introduction of Pt on properties of the materials were explored. It is worth noting that the immersion method is simpler and more effective. When used in a two-electrode system, it only needs a voltage of 1.58 V to achieve current densities of 10 mA cm-
2. What’s more, the nanomaterial shows excellent stability up to 45 hours without obvious decrease of current density, which makes it hopeful to be applied in practice and become a strong competitor of bifunctional electrocatalyst.
(Invited) Catalyst Assessments and Device Incorporation in Low Temperature Electrolysis
Authors: Alia Shaun M , Reeves Kimberly S. , Yu Haoran , Ha Mai-Anh , Larsen Ross E , Cullen David A. 
Published: July 2021

Although hydrogen has a significant role in transportation and agriculture, its use in energy consumption overall has been limited, particularly when produced through electrochemical water splitting. With decreasing electricity prices, electrolysis cost reductions can be achieved and allow for an opportunity for greater use.(1) While load following renewable power sources can reduce feedstock cost, further cost reductions rely on minimizing the capital cost by reducing the platinum group metal (PGM) content.(2) Efforts are needed to understand and mitigate electrolyzer degradation, particularly when accounting for lower PGM loadings and intermittent operation.
Previous efforts have developed accelerated stress tests focused on catalyst layer and interfacial loss with standard material sets. (3) Expanded studies have incorporated advanced materials, including higher surface areas, different oxide compositions, supports, and multicomponents. Kinetic improvements were found to lessen load requirements and can mitigate catalyst loss. Cell performance loss during extended operation, however, tended to qualitatively correspond to ex-situ dissolution rates and less stable materials accelerated catalyst layer thinning, migration into the membrane, and interfacial tearing.
While individual components dictate cell-level performance and durability, how components are integrated into membrane electrode assemblies was found to have an impact on catalyst layer properties and electrolyzer performance/durability. (4) Catalyst layers were modified using an ultrasonic spray approach due to the number of variables that could be tuned. While changes to these variables affect several properties and loss mechanisms, trends were found with regards to how catalyst-ionomer integration and catalyst layer uniformity affected performance nonidealities and how losses grew during extended operation. These approaches are useful in diagnostics, to identify and mitigate lower performance and durability. Understanding catalyst layer formation and the relationship between catalyst layer properties and electrolyzer performance/durability is critical to establishing baselines and better informing catalyst development and fabrication efforts.
[1] B. Pivovar, N. Rustagi and S. Satyapal, The Electrochemical Society Interface, 27, 47 (2018).
[2] K. Ayers, N. Danilovic, R. Ouimet, M. Carmo, B. Pivovar and M. Bornstein, Annual Review of Chemical and Biomolecular Engineering, 10, 219 (2019).
[3] S. M. Alia, S. Stariha and R. L. Borup, J. Electrochem. Soc., 166, F1164 (2019).
[4] S.M. Alia, K.S. Reeves, J.S. Baxter, D.A. Cullen, J. Electrochem. Soc., 167, 144512 (2020).
(Energy Technology Division Supramaniam Srinivasan Young Investigator Award) Rethinking Catalyst Layer Design: Interplay between Activity and Durability for Polymer Electrolyte Fuel Cells
Authors: Zenyuk Iryna V. 
Published: July 2021

Polymer electrolyte fuel cell (PEFCs) technology has advanced to reach the commercialization stage with more automotive manufacturers announcing new PEFC-based light and heavy-duty vehicles. However, the life span and cost of such systems still remain challenges. Using the Department of Energy (DOE) cost-breakdown for the 80-kWnet stack for light-duty vehicles, the cost of precious metal electrocatalysts remains almost unchanged as production rate increases to 0.5 M PEFC stacks per year. The cost of the electrocatalysts amounts to 31% of stack cost, for 0.5 M systems per year production rate. Platinum (Pt) or Pt-alloys are used as electrocatalysts for the oxygen reduction reaction (ORR) on the cathode side and the hydrogen oxidation reaction (HOR) on the anode side of PEFCs. Pt or Pt-alloy electrocatalysts are dispersed as nanoparticles onto a carbon-black support. DOE set a target of reducing Pt loading to 0.125 mg cm-2 to achieve the goal of $12.6 kWnet
-1 for a stack with power density target of 1.8 W cm-2. MEAs with lower catalyst loading are less durable [1], thus, the cost issue cannot be resolved without focusing on the catalyst durability issue of the PEFC stack. To reach the activity and durability targets, overall understanding of the interfaces within the MEAs are needed and their evolution during ageing.
This presentation will summarize my group’s recent efforts within the three main directions for the MEA design: 1) catalyst layer durability studies, via advanced characterization [2], 2) Pt-ionomer interface understanding during the PEFC lifetime and its impact on activity and durability and, 3) ionic liquids and small molecule additives to tailor Pt-ionomer interface for activity. Using methodology of electrochemical characterization, including CO-displacement/stripping, double layer capacity studies, oxygen transport resistance measurements, and others, along with the computational modeling and advanced material characterization (synchrotron and lab-scale), we aim to build comprehensive understanding of transport properties, water management and interfacial properties during the PEFCs’ lifetime.
References:

S. Harzer, J. N. Schwämmlein, A. M. Damjanović, S. Ghosh, H. A. Gasteiger, J. Electrochem. Soc.
2018, 165, F3118–F3131.

Cheng, K. Khedekar, M. Rezaei Talarposhti, A. Perego, M. Metzger, S. Kuppan, S. Stewart, P. Atanassov, N. Tamura, N. Craig, et al., Adv. Energy Mater.
2020, 2000623, 1–7.

Avid and I.V. Zenyuk, Current Opinion in Electrochemistry, 2020, 25, 100634
Alloys of Cobalt Grafted with CNT Supported on N-Doped Carbon Heterostructure As Bifunctional Electrocatalysts
Authors: Sarkar Bidushi , Das Debanjan , Nanda Karuna Kar 
Published: July 2021

Development of eco-friendly, stable, and affordable electrocatalysts is crucial for the sustainable energy production and storage units such as fuel cells, water electrolysis, and metal–air batteries. Metal organic frameworks (MOFs) are class of compounds in which metal ions are coordinated to an organic ligand. They have emerged as a great precursor for the synthesis of various electrocatalysts for Hydrogen Evolution Reaction (HER) and Oxygen Evolution Reaction (OER).
Carbon motifs derived from zeolitic imidazole frameworks (ZIFs), a subfamily of MOFs, have exceptional mechanical and chemical stability due to the presence of metal-nitrogen bonds. Amongst various synthesized ZIFs, ZIF-67 has cobalt ions (Co2+) coordinated to imidazolate-type linkers. The ZIF-67 derived carbon precursors are generally mesoporous, possess high degree of graphitization and large surface area.
Herein, we have tried to immobilize noble metals like Pd, Pt and Ru with short CNTs grafted on C matrix named as PdCo@NC, PtCo@NC and RuCo@NC, respectively. [1] We have synthesized a series of electrocatalysts by a novel H2-free method using simple one-step pyrolysis. The as-synthesized catalysts show excellent bifunctional catalytic activity towards HER as well as OER in alkaline medium. The catalysts show long cycle stability and compete with the state-of-the-art electrocatalysts like RuO2 and Pt/C. PtCo@NC and RuCo@NC shows the best HER and OER, respectively. Further, the excellent electrocatalytic activity is explained based on a synergistic effect between the noble metal and ZIF-67 derived N-doped carbon support.
References:
[1] Construction of noble-metal alloys of cobalt confined N-doped carbon polyhedra toward efficient water splitting, Green Chem, 2020, 22, 7884-7895.
Understanding and Enhancing Catalyst Performance in AEM Electrolyzers Using a Statistical Approach
Authors: Ul Hassan Noor , Mercado Hector-Colon , Soucie Hanna , Kohl Paul , Mustain William 
Published: July 2021

The behavior of the anode electrode in the Anion Exchange Membrane Water Electrolyzer (AEMWE) – where the oxygen evolution reaction (OER) occurs – is complex and influenced by several factors. Very few studies have been performed to understand OER electrode performance by optimizing contributing individual factors that influence the performance. This study highlights the individual effects of: catalyst loading, catalyst selection, gas diffusion layer (GDL) type and conductive additive content. The influence of each factor is elucidated through a Design of Experiments (DoE) approach with a full statistical analysis. Electrochemical data, alongside Pareto charts, parametric trends and their mutual interactions will be presented. Such a DoE approach is also helpful in making useful predictions, allowing new combinations to be discovered and tested. The end result is very high performance with a current density of 1 A/cm2 at 1.64 V in 0.1 M KOH being achieved. Furthermore, we extend our understanding from this electrolyzer work, coupled with our previous electrode engineering for AEM fuel cells [1-3] to design electrodes for an AEM-based Unitized Regenerative Fuel Cell (URFC). Good baseline performance was achieved, including a round trip efficiency of 40.7 % at 500 mA/cm2. This study will serve as a guide for optimal electrode design with insights into design-performance compromises, which can be especially helpful when making design choices and performing techno-economic analyses.

References

[1]. Xiong Peng, Devashish Kulkarni, Ying Huang, Travis J Omasta, Benjamin Ng, Yiwei Zheng, Lianqin Wang, Jacob M LaManna, Daniel S Hussey, John R Varcoe, Iryna V Zenyuk, William E Mustain, “Using operando techniques to understand and design high performance and stable alkaline membrane fuel cells”, Nature Communications, Volume 1, Pages 1-10 2020.
[2]. Noor Ul Hassan Mrinmay Mandal Garrett Huang Horie Adabi Firouzjaie Paul A. Kohl and William E. Mustain, “Achieving High‐Performance and 2000 h Stability in Anion Exchange Membrane Fuel Cells by Manipulating Ionomer Properties and Electrode Optimization”, Advanced Energy Materials, Volume 10, Issue 40 (2020).
[3]. Garrett Huang, Mrinmay Mandal, Xiong Peng, Ami C Yang-Neyerlin, Bryan S Pivovar, William E Mustain, Paul A Kohl, “Composite poly (norbornene) anion conducting membranes for achieving durability, water management and high power (3.4 W/cm2) in hydrogen/oxygen alkaline fuel cells, Journal of the Electrochemical Society, Volume 166, Pages F637, 2020.
(Invited) Oxide-Encapsulated (Photo)Electrocatalysts for Solar Fuels Production
Authors: Esposito Daniel V. , Beatty Marissa , Stinson Robert 
Published: July 2021

Encapsulating active electrocatalysts with permeable oxide overlayers offers additional “control knobs” for tuning electrocatalyst selectivity and/or activity in ways that are not possible with conventional electrocatalysts.[1] In particular, nanoscopic oxide overlayers can possess selective transport characteristics that allow them to behave as ultrathin membranes that can block impurities and undesirable reactants while still permitting desired reactants and products to pass between the bulk electrolyte and active sites at the overlayer/catalyst buried interface.[1,2] In this presentation, I will describe recent investigations of silicon and titanium oxide-encapsulated thin film electrodes that allow for quantification of species permeabilities and to establish general design principles that govern the structure-property-performance relationships for nanoscopic oxide overlayers. First, I will show how the porosity and chemical composition of silicon oxide overlayers can be systematically tuned to control the relative permeabilities of protons and molecular oxygen, both of which are of great importance for water splitting.[3] Next, the selective transport properties of these coatings are reported in the presence of redox mediator species that are of interest for photocatalytic H2 production from Z-scheme water splitting.[4] Both silicon and titanium oxide overlayers are shown to be capable of selectively facilitating the desirable oxygen and hydrogen evolution reactions with selectivities of > 80% in the presence of a reversible redox mediator. Importantly, this work highlights the ability of ultrathin oxide overlayers to dramatically alter reaction selectivities, and presents design rules for overlayers that can be extended to many other (photo)electrocatalytic materials and reactions of interest to the solar fuels community.

References

[1] D.V. Esposito, ACS Catalysis, 2018, vol. 8, 457–465.
[2] N. Y. Labrador, et al.
,
ACS Catalysis, 2018, vol. 8, 1767–1778.

[3] M.E. Beatty, et al., ACS Applied Energy Materials, (Articles ASAP), doi.org/10.1021/acsaem.0c02359
[4] Bala Chadran, et al., Energy & Environmental Science, 2018. vol. 1, 115-135
Revealing the Critical Challenges in State-of-the-Art Electrochemical Nitrogen Fixation Research
Authors: Chen Yifu , Liu Hengzhou , Gu Shuang , Li Wenzhen 
Published: July 2021

The energy-intensive Haber-Bosch process fixes around 140 million metric tons of molecular nitrogen (N2) annually worldwide into ammonia (NH3) despite its harsh conditions1. The electrochemical nitrogen reduction reaction (NRR) has been regarded as a promising alternative to the Haber-Bosch process, allowing for distributed and onsite NH3 production, and potentially can accelerate the decoupling of the ammonia industry with the use of fossil fuels2. The prosperity of NRR research under environmentally benign conditions in the past few years, however, has been challenged by the recent questioning on the source of produced NH3 in many systems3,4, due to the wide existence of active nitrogen species and the absence of direct evidence on the conversion of N2 (that is, quantitative analysis of 15NH3 production in the electrolytic experiments with 15N2).
In search of effective strategies as solutions to these critical challenges, here we propose a reliable protocol for impurities screening in NRR systems. In particular, suggested procedures to examine and eliminate the N-containing species in the electrolyte salts, catalyst materials, and feeding gases will be presented based on our experimental results. We also recommend a gas circulation system for cost-effective 15N2 experiments with improved accuracy in the determination of 15NH3 production as the true N2 fixation performance. Gas permeation and co-generation of hydrogen (H2) are taken into account to ensure that 15N2 can be well confined in the system for stable long-term operation. Such a system is adaptable to different types of electrochemical reactors, making it possible for measuring and reporting 15NH3 production as a routine activity in future NRR research.

References:

Apodaca, L. E. Nitrogen (fixed)—Ammonia. U.S. Geological Survey, Mineral Commodity Summaries (2020).

Soloveichik, G. Electrochemical synthesis of ammonia as a potential alternative to the Haber-Bosch process. Nat. Catal.
2, 377–380 (2019).

Andersen, S. Z. et al. A rigorous electrochemical ammonia synthesis protocol with quantitative isotope measurements. Nature
570, 504–508 (2019).

Chen, Y. et al. Revealing nitrogen-containing species in commercial catalysts used for ammonia electrosynthesis. Nat. Catal.
3, 1055–1061 (2020).
Electrochemical Detection of Drug Uptake and Retention in Bacteria and Cancer
Authors: Kuss Sabine , Luu Huy Tran Le , Islam Md Rafiqul , Salazar Vivien , Singh Vikram , Nachtigal Mark W. 
Published: July 2021

Drug resistance in bacteria and cancer is a growing problem that severely increases the number of deaths worldwide.[1,2] According to the World Health Organization, drug resistance is present in every country, and various national and international health organizations have called for the urgent development of new treatment and diagnostic strategies.[3] This presentation outlines innovative and interdisciplinary approaches to recognize and quantify drug resistance in bacteria and cancer cells by electrochemistry. Electroanalytical techniques are cost efficient, sensitive and the transparency of a liquid sample is irrelevant, allowing direct in vitro analysis of blood, urine, and saliva samples. This presentation covers the characterization of some of the most important commercial drugs, and new investigational antibiotic hybrids by electrochemistry.[4] Building on this exploration of drug electrochemistry, the quantification of drug uptake and retention in biological cells is presented. This research forms the basis for the development of a point-of-care biosensors to identify drug resistance in patient samples. This technology will advance clinical treatment from the current trial-and-error approach to the prescription of evidence-based personalized drug regimens.
[1] J. Sun, A. R. Warden, J. Huang, W. Wang, and X. Ding, Anal. Chem., 91, 7524–7530 (2019).
[2] R. Article, J. Pathol., 205, 275–292 (2005).
[3] World Health Organization (WHO). Global action plan on antimicrobial resistance; (2015).
[4] R. Islam, H.T. Le Luu, S. Kuss, J. Electrochem. Soc., 167, 045501 (2020).
Development of Visible Light Sensitive Photocatalyst Composed of Vitamin B12 and Metal Ions Modified TiO2
Authors: Shichijo Keita , Hisaeda Yoshio , Shimakoshi Hisashi 
Published: July 2021

TiO2 is one of the most promising photocatalyst with excellent efficiency and stability in photocatalytic reaction. However, TiO2 can only be activated under UV light irradiation because of the wide band gap. Recently, several metal ions surface modified TiO2 (M–TiO2) has been developed as a visible light sensitive photocatalysis1. Visible light irradiation initiates effective charge transfer between metal ions and TiO2.Here, we report novel visible light driven photocatalyst (B12−M−TiO2) composed of the vitamin B12 derivatives which is unique cobalt complex and several M–TiO2 and introduce visible light-induced green molecular transformations mediated by B12-M-TiO2
2.
Reference
[1] M. Okazaki, Y. Wang, T. Yokoi, K. Maeda, J. Phys. Chem. C, 2019, 123, 10429.
[2] K. Shichijo, M. Fujitsuka, Y. Hisaeda, H. Shimakoshi, J. Organomet. Chem., 2020, 907, 121058.

Figure 1