A first-principles study of NO adsorption and oxidation on Au(111) surface
2008 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 129, no 13, 134708- p.Article in journal (Refereed) Published
Density functional theory and slab models are employed to study NO molecule adsorption and reaction on clean and atomic oxygen precovered Au(111) surfaces. While clean Au(111) surface is catalytically inert and can only weakly adsorb NO, an atomic oxygen precovered Au(111) surface is found to be very active to NO. On the clean surface, NO prefers to bond at the onefold on-top surface site with a tilted geometry. On 0.33 ML (monolayer) oxygen precovered surface NO reacts with chemisorbed oxygen to form chemisorbed NO2 by conquering a small energy barrier about 0.18 eV, and the desorption energy of NO 2 is 0.64 eV. On 1.0 ML oxygen coverage surface, no barrier is found while NO reacts with precovered oxygen. The desorption energy of NO2 is 0.03 eV. The desorption of NO2 is the rate determining step on both surfaces and the overall reaction barriers are 0.64 and 0.03 eV, respectively. The activation energies depend on the initial coverage of oxygen, which compare favorably with experiments on Au surface with different oxygen coverages.
Place, publisher, year, edition, pages
2008. Vol. 129, no 13, 134708- p.
DENSITY-FUNCTIONAL THEORY; INITIO MOLECULAR-DYNAMICS; CO OXIDATION; CARBON-MONOXIDE; ADSORBED OXYGEN; ATOMIC OXYGEN; NITRIC-OXIDE; GOLD; PT(111); CATALYSIS
IdentifiersURN: urn:nbn:se:kth:diva-10320DOI: 10.1063/1.2985668ISI: 000259876700047ScopusID: 2-s2.0-53449087247OAI: oai:DiVA.org:kth-10320DiVA: diva2:214718
QC 201008182009-05-062009-05-062010-08-19Bibliographically approved