作者
Nawras Abidi, Stephan N Steinmann
发表日期
2022/6/1
来源
Current Opinion in Electrochemistry
卷号
33
页码范围
100940
出版商
Elsevier
简介
Electrocatalysis is a promising technology for clean energy conversion. The prediction of activation energies is essential for reliably modeling electrocatalytic processes. Currently, a compromise is necessary between model complexity (electrochemical potential, electrode/electrolyte interface) and the accuracy of the resulting activation energies. We provide an overview on the approaches and recent advances in methods and models to identify transition states and activation energies in heterogeneous electrocatalysis, covering a large range of methods from model Hamiltonians to fully atomistic descriptions. We also discuss specific examples and highlight the strengths and weaknesses of each approach.
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