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physics.chem-ph2023
Converging Divergent Paths: Constant Charge vs. Constant Potential Energetics in Computational Electrochemistry
Nicolas G. Hörmann, Simeon D. Beinlich, Karsten Reuter
Using the example of a proton adsorption process, we analyze and compare two prominent modelling approaches in computational electrochemistry at metallic electrodes - electronicall…
physics.chem-ph2023
Ab-Initio-Based Modeling of Thermodynamic Cyclic Voltammograms: A Benchmark Study on Ag(100) in Bromide Solutions
Nicolas Bergmann, Nicolas G Hörmann, Karsten Reuter
Experimental cyclic voltammograms (CVs) measured in the slow scan rate limit can be entirely described in terms of thermodynamic equilibrium quantities of the electrified solid-liq…