A Density Functional Theory Study of Methoxy and Atomic Hydrogen Chemisorption on Au(100) Surface

M. N’dollo, P. S. Moussounda, T. Dintzer, F. Garin

Groupe de Simulations Numériques en Magnétisme et Catalyse, Département de Physique,Faculté des Sciences, Université Marien Ngouabi, Brazzaville, Congo.
Laboratoire des Matériaux, Surfaces et Procédés pour la Catalyse (LMSPC), Université de Strasbourg, Strasbourg, France.

DOI: 10.4236/jmp.2013.43A057                

Abstract

The adsorption of CH₃O and H on the (100) facet of gold was studied using self-consistent periodic density functional theory (DFT-GGA) calculations. The best binding site, energy, and structural parameter, as well as the local density of states, of each species were determined. CH₃O is predicted to strongly adsorb on the bridge and hollow sites, with the bridge site as preferred one, with one of the hydrogen atoms pointing toward a fourfold vacancy (bridge-H hollow). The top site was found to be unstable, the CH₃O radical moving to the bridge –H top site during geometry optimization. Adsorption of H is unstable on the hollow site, the atom moving to the bridge site during geometry optimization. The 4-layer slab is predicted to be endothermic with respect to gaseous H₂ and a clean Au surface.

Keywords

Chemisorption; Density Functional Calculations; Gold; Methoxy; Hydrogen

Conflicts of Interest

The authors declare no conflicts of interest.

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