Origin of Solvent Dependency of the Potential of Zero Charge.

ABSTRACT: Fundamental properties of the Au(111)-KPF₆ interface, particularly the potential of zero charge (PZC), exhibit pronounced variations among solvents, yet the origin remains largely elusive. In this study, we aim to link the solvent dependency to the microscopic phenomenon of electron spillover occurring at the metal-solution interface in heterogeneous dielectric media. Addressing the challenge of describing the solvent-modulated electron spillover under constant potential conditions, we adopt a semiclassical functional approach and parametrize it with first-principles calculations and experimental data. We unveil that the key variable governing this phenomenon is the local permittivity within the region approximately 2.5 Å above the metal edge. A higher local permittivity facilit

SUBMITTER: Tang W 

PROVIDER: S-EPMC10751779 | biostudies-literature | 2023 Dec

REPOSITORIES: biostudies-literature