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

JMP > Vol.4 No.3, March 2013

Journal of Modern Physics

Volume 4, Issue 3 (March 2013)

ISSN Print: 2153-1196 ISSN Online: 2153-120X

Google-based Impact Factor: 0.86 Citations h5-index & Ranking

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

HTML XML

Download as PDF (Size: 645KB) PP. 409-417

DOI: 10.4236/jmp.2013.43A057 5,601 Downloads 9,303 Views Citations

Author(s)

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

Affiliation(s)

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.

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

Share and Cite:

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.

Cited by

[1]	Adsorption and coadsorption of H and Li on Ag (100) surface: DFT studies including dispersion correction
	Pivoteau… - Computational …, 2021

[2]	Bimodal Oxidation: Coupling of Heterogeneous and Homogeneous Reactions
	2019

[3]	DFT STUDY OF METHYL (CH3) AND HYDROXYL (OH) ADSORPTION ON A GOLD (001) SURFACE
	2018

[4]	DFT study of adsorption and diffusion of atomic hydrogen on metal surfaces
	Applied Surface Science, 2017

[5]	H2 在 Pt (111) 表面吸附及电催化的密度泛函理论
	2016

[6]	HCOOH 在电极 Pd (110) 表面电吸附的密度泛函研究
	2016

[7]	H 2 在 Pt (111) 表面吸附及电催化的密度泛函理论
	北京工业大学学报, 2016

[8]	Density functional theory study of O–H and C–H bond scission of methanol catalyzed by a chemisorbed oxygen layer on Cu (111)
	Surface Science, 2015

[9]	MMENT> Computational study of complete methanol dehydrogenation on Au (100) and Au (310) surfaces: Dominant role of atomic oxygen
	Surface Science, 2014

[10]	Density functional theory (DFT) investigation of the adsorption of the CH3OH/Au (100) system
	Surface and …, 2013

[11]	Density functional theory (DFT) investigation of the adsorption of the CH3OH/Au(100) system
	Surface and Interface Analysis, 2013

	+1 323-425-8868
	customer@scirp.org
	+86 18163351462(WhatsApp)
	1655362766

	Paper Publishing WeChat

Journals Menu

Home

About SCIRP

Service

Policies