Probing Water-Electrified Electrode interfaces: Insights from Au and Pd
arXiv:2410.24150 · doi:10.1063/5.0246995
Abstract
The water/electrode interface under an applied bias potential is a challenging out-of-equilibrium phenomenon, which is difficult to accurately model at the atomic scale. In this study, we employ a combined approach of Density Functional Theory (DFT) and non-equilibrium Green's function (NEGF) methods to analyze the influence of an external bias on the properties of water adsorbed on Au(111) and Pd(111) metallic electrodes. Our results demonstrate that while both Au and Pd-electrodes induce qualitatively similar structural responses in adsorbed water molecules, the quantitative differences are substantial, driven by the distinct nature of water-metal bonding. Our findings underscore the necessity of quantum-mechanical modeling for accurately describing electrochemical interfaces.
References in corpus (7)
- A molecular perspective of water at metal interfaces
- The role of van der Waals forces in water adsorption on metals
- Dielectric properties of nano-confined water: a canonical thermopotentiostat approach
- The nonlocal dielectric response of water in nanoconfinement
- Enabling Ab-Initio Molecular Dynamics under Bias: The CP2K+SMEAGOL Interface for Integrating Density Functional Theory and Non-Equilibrium Green Functions
- Size and Quality of Quantum Mechanical Data Sets for Training Neural Network Force Fields for Liquid Water
- Ab initio study of water dissociation on a charged Pd(111) surface