A Density Functional Theory Study of Methoxy and Atomic Hydrogen Chemisorption on Au(100) Surface — Oak Academic Publishing
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A Density Functional Theory Study of Methoxy and Atomic Hydrogen Chemisorption on Au(100) Surface
Groupe de Simulations Numériques en Magnétisme et Catalyse, Département de Physique,Faculté des Sciences, Université Marien Ngouabi, Brazzaville, Congo
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Groupe de Simulations Numériques en Magnétisme et Catalyse, Département de Physique,Faculté des Sciences, Université Marien Ngouabi, Brazzaville, Congo
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Laboratoire des Matériaux, Surfaces et Procédés pour la Catalyse (LMSPC), Université de Strasbourg, Strasbourg, France
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Laboratoire des Matériaux, Surfaces et Procédés pour la Catalyse (LMSPC), Université de Strasbourg, Strasbourg, France
1 Groupe de Simulations Numériques en Magnétisme et Catalyse, Département de Physique,Faculté des Sciences, Université Marien Ngouabi, Brazzaville, Congo
2 Groupe de Simulations Numériques en Magnétisme et Catalyse, Département de Physique,Faculté des Sciences, Université Marien Ngouabi, Brazzaville, Congo
3 Laboratoire des Matériaux, Surfaces et Procédés pour la Catalyse (LMSPC), Université de Strasbourg, Strasbourg, France
4 Laboratoire des Matériaux, Surfaces et Procédés pour la Catalyse (LMSPC), Université de Strasbourg, Strasbourg, France
The adsorption of CH 3 O 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. CH 3 O 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 CH 3 O 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 H 2 and a clean Au surface.
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