Emerging Atomistic Modeling Methods for Heterogeneous Electrocatalysis

作者：Zachary Levell, Jiabo Le, Saerom Yu, Ruoyu Wang, Sudheesh Kumar Ethirajan, Rachita Rana, Ambarish Kulkarni, Joaquin Resasco, Deyu Lu, Jun Cheng, Yuanyue Liu · 发表于：Chemical Reviews · 年份：2024 · DOI：10.1021/acs.chemrev.3c00735 · 被引用次数：93 · 研究领域：Electrocatalysts for Energy Conversion、Electrochemical Analysis and Applications、Machine Learning in Materials Science

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. Here, 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.