Emerging Atomistic Modeling Methods for Heterogeneous Electrocatalysis

Levell, Zachary; Le, Jiabo; Yu, Saerom; Wang, Ruoyu; Ethirajan, Sudheesh; Rana, Rachita; Kulkarni, Ambarish; Resasco, Joaquin; Lu, Deyu; Cheng, Jun; Liu, Yuanyue

doi:10.1021/acs.chemrev.3c00735

Emerging Atomistic Modeling Methods for Heterogeneous Electrocatalysis

Journal Article · Thu Jul 11 00:00:00 EDT 2024 · Chemical Reviews

DOI:https://doi.org/10.1021/acs.chemrev.3c00735· OSTI ID:2403449

Levell, Zachary ^[1]; ^[2]; Yu, Saerom ^[1]; Wang, Ruoyu ^[1]; ^[3]; ^[3]; ^[3]; ^[1]; ^[4]; ^[5]; ^[1]

Univ. of Texas, Austin, TX (United States)
Chinese Academy of Sciences (CAS), Ningbo (China). Ningbo Institute of Materials Technology and Engineering
Univ. of California, Davis, CA (United States)
Brookhaven National Laboratory (BNL), Upton, NY (United States). Center for Functional Nanomaterials (CFN)
Xiamen University (China); Tan Kah Kee Innovation Laboratory, Xiamen (China)

Heterogeneous electrocatalysis lies at the center of various technologies that could help enable a sustainable future. However, its complexity makes it challenging to accurately and efficiently model at an atomic level. Herein, we review emerging atomistic methods to simulate the electrocatalytic interface with special attention devoted to the components/effects that have been challenging to model, such as solvation, electrolyte ions, electrode potential, reaction kinetics, and pH. Additionally, we review relevant computational spectroscopy methods. Then, we showcase several examples of applying these methods to understand and design catalysts relevant to green hydrogen. We also offer experimental views on how to bridge the gap between theory and experiments. Finally, we provide some perspectives on opportunities to advance the field.

View Accepted Manuscript (DOE)

Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: SC0012704

OSTI ID:: 2403449

Report Number(s):: BNL--225827-2024-JAAM

Journal Information:: Chemical Reviews, Journal Name: Chemical Reviews Journal Issue: 14 Vol. 124; ISSN 0009-2665

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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