Electrocatalysis Beyond the Computational Hydrogen Electrode
Electrocatalysis Beyond the Computational Hydrogen Electrode
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DOI：
10.1007/978-3-319-44680-6_9
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发表时间：
2020
期刊：
影响因子：
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通讯作者：
H. Oberhofer
中科院分区：
文献类型：
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作者：
H. Oberhofer
计算氢电极的方法允许对齐的理论电化学电位从头计算方法在实验中测量的。它为开拓电化学和光电化学领域的理论研究作出了巨大贡献。然而，几乎所有计算氢电极的实际实现都依赖于许多简化和近似，这些简化和近似并不一定总是合理的。本章重点介绍了其中三种近似方法以及它们所面临的挑战，并简要回顾了克服每种近似方法的计算方法。具体而言，它解决了电解质的影响，模型反应位点的重要选择-包括表面缺陷和助催化剂-和动力学障碍的评估。
The computational hydrogen electrode approach allows the alignment of theoretical electrochemical potentials calculated with ab initio methods to those measured in experiment. It contributed greatly to opening up the fields of electrochemistry and photo-electrochemistry to theoretical treatment. Yet, virtually all practical implementations of the computational hydrogen electrode relied on a number of simplifications and approximations, which are not necessarily always justified. This chapter highlights three of these approximations as well as the challenges prompting them and gives a brief review of the computational methods available to overcome each. Specifically, it addresses the effects of the electrolyte, the important choice of the model reactive site – including surface defects and co-catalysts – and the evaluation of kinetic barriers.