Accounting for the Quantum Capacitance of Graphite in Constant Potential Molecular Dynamics Simulations
Kateryna Goloviznina,
Johann Fleischhaker,
Tobias Binninger
et al.
Abstract:Molecular dynamics (MD) simulations at a constant electric potential are an essential tool to study electrochemical processes, providing microscopic information on the structural, thermodynamic, and dynamical properties. Despite the numerous advances in the simulation of electrodes, they fail to accurately represent the electronic structure of materials such as graphite. In this work, a simple parameterization method that allows to tune the metallicity of the electrode based on a quantum chemistry calculation … Show more
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