First-principles database driven computational neural network approach to the discovery of active ternary nanocatalysts for oxygen reduction reaction

Literature Information

Publication Date 2018-07-30
DOI 10.1039/C8CP03801E
Impact Factor 3.676
Authors

Joonhee Kang, Seung Hyo Noh, Jeemin Hwang, Hoje Chun, Hansung Kim, Byungchan Han


View Original

Abstract

An elegant machine-learning-based algorithm was applied to study the thermo-electrochemical properties of ternary nanocatalysts for oxygen reduction reaction (ORR). High-dimensional neural network potentials (NNPs) for the interactions among the components were parameterized from big dataset established by first-principles density functional theory calculations. The NNPs were then incorporated with Monte Carlo (MC) and molecular dynamics (MD) simulations to identify not only active, but also electrochemically stable nanocatalysts for ORR in acidic solution. The effects of surface strain caused by selective segregation of certain components on the catalytic performance were accurately characterized. The computationally efficient and precise approach proposes a promising ORR candidate: 2.6 nm icosahedron comprising 60% of Pt and 40% Ni/Cu. Our methodology can be applied for high-throughput screening and designing of key functional nanomaterials to drastically enhance the performance of various electrochemical systems.

Related Literature

Bias-stress effects in organic field-effect transistors based on self-assembled monolayer nanodielectrics

Florian Colléaux, James M. Ball, Paul H. Wöbkenberg, Peter J. Hotchkiss, Seth R. Marder, Thomas D. Anthopoulos

2011-06-20 Paper

DOI: 10.1039/C1CP20769E

Electron-beam evaporated silicon as a top contact for molecular electronic device fabrication

Rajesh Kumar, Haijun Yan, Adam Johan Bergren

2011-06-23 Paper

DOI: 10.1039/C1CP20755E

Effects of cross-links, pressure and temperature on the thermal properties and glass transition behaviour of polybutadiene

Bounphanh Tonpheng, Junchun Yu, Ove Andersson

2011-07-21 Paper

DOI: 10.1039/C1CP20785G

Interaction between NO and Na, O, S, Cl on Au and Pd(111) surfaces

Ren-Yu Tian, Xiao-Bao Yang, Song-Lin Peng

2011-07-07 Paper

DOI: 10.1039/C1CP20974D

Aromaticity in all-metal annular systems: the counter-ion effect

Arindam Chakraborty, Santanab Giri, Soma Duley, Anakuthil Anoop, Patrick Bultinck, Pratim K. Chattaraj

2011-07-26 Perspective

DOI: 10.1039/C1CP21430F

Graphical prediction of quantum interference-induced transmission nodes in functionalized organic molecules

Troels Markussen, Robert Stadler, Kristian S. Thygesen

2011-06-28 Paper

DOI: 10.1039/C1CP20924H

QM/MM calculation of protein magnetic shielding tensors with generalized hybrid-orbital method: A GIAO approach

Yoshinobu Akinaga, Jaewoon Jung, Seiichiro Ten-no

2011-07-15 Paper

DOI: 10.1039/C1CP21001G

Thermodynamic and kinetic properties of hydrogen defect pairs in SrTiO3 from density functional theory

Nikolaos Bonanos, Jan Rossmeisl, Tejs Vegge

2011-07-18 Paper

DOI: 10.1039/C1CP20406H

You might also like

155412-88-71-(3-Aminophenyl)-3-...
Compound Q&A

How should waste containing 1-(D-Ribofuranosyl)-1,4-dihydro-3-pyridinecarboxamide (CAS: 19132-12-8) be handled?

Waste containing 1-(D-Ribofuranosyl)-1,4-dihydro-3-pyridinecarboxamide (CAS: 191...

19132-12-81-(D-Ribofuranosyl)-...
Compound Q&A

What regulatory guidelines apply to 2-Methyl-2-propanyl 3-bromo-3-(hydroxymethyl)-1-azetidinecarboxylate (CAS: 2007919-81-3)?

2-Methyl-2-propanyl 3-bromo-3-(hydroxymethyl)-1-azetidinecarboxylate (CAS: 20079...

2007919-81-32-Methyl-2-propanyl ...
Compound Q&A

What is N-(4-Chloro-2-pyridinyl)acetamide (CAS: 245056-66-0)?

N-(4-Chloro-2-pyridinyl)acetamide (CAS: 245056-66-0) is a chemical compound with...

245056-66-0N-(4-Chloro-2-pyridi...
Compound Q&A

What is 5-Chloro-2-hydroxybenzoic acid (CAS: 321-14-2)?

5-Chloro-2-hydroxybenzoic acid, also known as 5-chlorosalicylic acid, is an arom...

321-14-25-Chloro-2-hydroxybe...
Compound Q&A

What precautions should be taken when handling 1,1-Dichloro-1-fluoroethane (CAS: 1717-00-6)?

When handling 1,1-Dichloro-1-fluoroethane (CAS: 1717-00-6), it is important to u...

1717-00-61,1-Dichloro-1-fluor...
Compound Q&A

What are the physical and chemical properties of Fmoc-(2S,3R)-3-phenylpyrrolidine-2-carboxylic acid (CAS: 281655-32-1)?

Fmoc-(2S,3R)-3-phenylpyrrolidine-2-carboxylic acid is a white crystalline solid ...

281655-32-1Fmoc-(2S,3R)-3-pheny...
Compound Q&A

What are the main uses of 4-Amino-5-bromo-2-pyridinecarboxylic acid (CAS: 1363381-01-4)?

4-Amino-5-bromo-2-pyridinecarboxylic acid is primarily used as a precursor in th...

1363381-01-44-Amino-5-bromo-2-py...
1007881-98-2(S)-tert-butyl 2-((2...
Compound Q&A

What precautions should be taken when handling 8-bromo-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one (CAS: 688363-73-7)?

When handling 8-bromo-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one, use prop...

688363-73-78-bromo-2,2-dimethyl...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.