Why DFT‐Based Tight Binding Gives a Better Representation of the Potential at Metal‐Solution Interfaces than DFT Does

Why DFT‐Based Tight Binding Gives a Better Representation of the Potential at Metal‐Solution Interfaces than DFT Does

Abstract In modelling electrochemical interfaces it is important to treat electrode and electrolyte at the same level of theory. Density functional theory, which is usually the method of choice, suffers from a distinct disadvantage: The inner potential is calculated as the average of the total elect...

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Bibliographic Details
Main Authors: Prof. Dr. Paola Quaino, José Luis Nuñez, Prof. Dr. Bálint Aradi, Tammo van derHeide, Prof. Dr. Elizabeth Santos, Prof. Dr. Wolfgang Schmickler
Format: Article
Language:English
Published: Wiley-VCH 2023-10-01
Series:ChemElectroChem
Subjects:
DFT
inner potential
potential of zero charge
tight binding
work function
Online Access:https://doi.org/10.1002/celc.202300230

Internet

https://doi.org/10.1002/celc.202300230

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