Share This Article:

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

HTML XML Download Download as PDF (Size:645KB) PP. 409-417
DOI: 10.4236/jmp.2013.43A057    4,358 Downloads   7,098 Views Citations

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.

Cite this paper

M. N’dollo, P. Moussounda, T. Dintzer and F. Garin, "A Density Functional Theory Study of Methoxy and Atomic Hydrogen Chemisorption on Au(100) Surface," Journal of Modern Physics, Vol. 4 No. 3A, 2013, pp. 409-417. doi: 10.4236/jmp.2013.43A057.

Copyright © 2020 by authors and Scientific Research Publishing Inc.

Creative Commons License

This work and the related PDF file are licensed under a Creative Commons Attribution 4.0 International License.