Newns-Anderson model of chemicurrents in H/Cu and H/Ag

TL;DR

This paper models electronic excitations caused by hydrogen adsorption on copper and silver surfaces using a time-dependent Newns-Anderson approach, successfully matching experimental chemicurrent data.

Contribution

It introduces a parameterized, time-dependent Newns-Anderson model to predict chemicurrents from hydrogen adsorption on metal surfaces, validated against experiments.

Findings

Good agreement with experimental chemicurrent magnitudes

Accurate prediction of H/D current ratios

Model captures charge and energy transfer dynamics

Abstract

The excitation of the electronic system induced by the adsorption of a hydrogen atom on the (111) surfaces of copper and silver is investigated using the time-dependent, mean-field Newns-Anderson model. Parameters for the model are obtained by fitting to density functional theory calculations, allowing the charge and energy transfer between adsorbate and surface to be calculated, together with the spectrum of electronic excitations. These results are used to make direct comparisons with experimental measurements of chemicurrents, yielding good agreement for both the magnitude of the current and the ratio of the currents for H and D adsorption.