Levell Zachary, Le Jiabo, Yu Saerom, Wang Ruoyu, Ethirajan Sudheesh, Rana Rachita, Kulkarni Ambarish, Resasco Joaquin, Lu Deyu, Cheng Jun, Liu Yuanyue
Texas Materials Institute and Department of Mechanical Engineering, The University of Texas at Austin, Austin, Texas 78712, United States.
Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences, 1219 Zhongguan West Road, Ningbo 315201, China.
Chem Rev. 2024 Jul 24;124(14):8620-8656. doi: 10.1021/acs.chemrev.3c00735. Epub 2024 Jul 11.
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.
多相电催化是各种有助于实现可持续未来的技术的核心。然而，其复杂性使得在原子水平上进行准确而高效的建模具有挑战性。在此，我们综述了新兴的原子方法，以模拟电催化界面，并特别关注那些在建模方面具有挑战性的组分/效应，如溶剂化、电解质离子、电极电势、反应动力学和pH值。此外，我们还综述了相关的计算光谱方法。然后，我们展示了几个应用这些方法来理解和设计与绿色氢能相关催化剂的例子。我们还提供了关于如何弥合理论与实验之间差距的实验观点。最后，我们对推动该领域发展的机遇提供了一些展望。
