Adsorption and diffusion of O atoms on metallic (1 0 0) surfaces. Cluster and periodic slab approaches

GÓMEZ, ELIZABETH DEL V.; BURGOS PACI, MAXI A.; AMAYA-RONCANCIO, SEBASTIÁN; AVALLE, LUCÍA B.; CECILIA GIMENEZ, M.

Computational and Theoretical Chemistry

ELSEVIER

Año: 2022 vol. 1208

2210-271X

computational study of adsorption and diffusion of oxygen atoms on (1 0 0) surfaces of Au, Cu, Ag, and Pt wasperformed by means of density functional theory (DFT) calculations. Two different methodologies wereemployed, namely the cluster model and the periodic slab model. The adsorption distances and energies of theatoms on top, hollow, and bridge sites of the (1 0 0) surfaces were calculated in order to elucidate preferentialadsorption sites for oxygen on each metal. Diffusion of the O atom from the most stable adsorption site to thenearest neighbouring one was studied to obtain activation energy and diffusion velocity values. Adsorptionenergies in the presence of nearest neighbors were also calculated. In most cases the structural results obtainedfrom the cluster model and periodic slab qualitatively show the same trends, but the energies differ. In general,adsorption energies (in terms of their absolute values) and diffusion rates ar