First-principles, electronic-structure simulations provide direct access to ground-state, global system properties. In the context of computational electrochemistry these are, e.g., bias-dependent energies, free energies, work functions, and capacitances. However, a comparably systematic local description of how these...
N. Hörmann, Nicolas Bergmann, Karsten Reuter· 0 citations
Common models of the electrochemical interface suggest that the potential response of electron transfer energetics scales linearly with the interfacial capacitance. However, grand-canonical simulations of electrocatalytic adsorption energies, and their dependence on the applied potential, remain remarkably similar wh...
H. Oschinski, Karsten Reuter, N. Hörmann et al.· ACS Electrochemistry· 0 citations
The structure of interfacial water at electrified metal electrodes is known to affect electrocatalysis, and experiments highlight its sensitivity to electrolyte ion identity and applied bias. To disentangle generic charge-controlled structural changes from ion-specific effects, we compare ab initio molecular dynamics w...
Thorben Eggert, Lang Li, Y. Litman et al.· 0 citations
A benchmark suite of focused test cases designed to evaluate MLIPs on electrochemically relevant physical phenomena and establish a qualitative diagnostic routine complementary to aggregate energy-force metrics is introduced.
Barbara Sumić, Ria Vasdev, S. Ethirajan et al.· 0 citations
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