Abstract:Atomistic modelling of electrified interfaces remains a major issue for detailed insights in electrocatalysis, corrosion, electrodeposition, batteries and related devices such as pseudocapacitors. In these domains, the use of grand-canonical density functional theory (GC-DFT) in combination with implicit solvation models has become popular. GC-DFT can be conveniently applied not only to metallic surfaces, but also to semi-conducting oxides and sulfides and is, furthermore, sufficiently robust to achieve a cons… Show more
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