Molecular dynamics simulations of electrified interfaces including the metal polarisation

S Ntim and M Sulpizi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2023).

DOI: 10.1039/d3cp01472j

Understanding electrified interfaces requires an accurate description of the electric double layer which also takes into account the metal polarisation. Here we present a simple approach to the molecular dynamics simulation of electrified interfaces which combines fixed charges and a core-shell model for the description of the polarisable electron density on the metal electrode. The approach has been applied to the Au(111) surface in contact with a NaCl aqueous electrolyte solution in order to calculate the differential capacitance and to gain a detailed picture of the charging mechanism. Metal polarisation enhances the interfacial capacitance with a difference between the cathode and anode. In particular, we find that the influence of the metal polarisation on the electric double layer depends on the ion's solvation shell structure and, for the investigated interface, is more important at the cathode, where it modifies the sodium ion distribution.

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