Density-Potential Functional Theory of Electrochemical Double Layers: Calibration on the Ag(111)-KPF6 System and Parametric Analysis
Author:
Affiliation:
1. Institute of Energy and Climate Research, IEK-13: Theory and Computation of Energy Materials, Forschungszentrum Jülich GmbH, 52425Jülich, Germany
Funder
Helmholtz Association
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.2c00799
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4. Electronic structure calculations of liquid-solid interfaces: Combination of density functional theory and modified Poisson-Boltzmann theory
5. Joint density functional theory of the electrode-electrolyte interface: Application to fixed electrode potentials, interfacial capacitances, and potentials of zero charge
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