Descriptor of catalytic activity nanoparticles surface: Atomic and molecular hydrogen on gold

Abstract

A simple descriptor based on electron density within the modified embedded atom model (MEAM) is proposed to describe the adsorption and dissociation of hydrogen on gold. The correlations of the electron density calculated in the MEAM model are shown at various active centers of the gold cluster on the atomic and molecular hydrogen adsorption energies and H2 dissociation barrier. The algorithm for the MEAM electron density calculation is taken in the form of a program code. The change in the surface activity of gold nanoparticles of various diameters was studied with a descriptor. A sharp increase in the nanoparticles activity was observed at diameters <4.2 nm. A temperature rise is shown to increase the surface activity because of surface morphology changes.