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A first-principles study of NO adsorption and oxidation on Au(111) surface
KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).
KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).
KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).ORCID iD: 0000-0003-0007-0394
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
Abstract [en]

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.
Keyword [en]
DENSITY-FUNCTIONAL THEORY; INITIO MOLECULAR-DYNAMICS; CO OXIDATION; CARBON-MONOXIDE; ADSORBED OXYGEN; ATOMIC OXYGEN; NITRIC-OXIDE; GOLD; PT(111); CATALYSIS
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-10320DOI: 10.1063/1.2985668ISI: 000259876700047Scopus ID: 2-s2.0-53449087247OAI: oai:DiVA.org:kth-10320DiVA: diva2:214718
Note

QC 20100818

Available from: 2009-05-06 Created: 2009-05-06 Last updated: 2017-12-13Bibliographically approved
In thesis
1. First Principles Studies on Chemical and Electronic Structures of Adsorbates
Open this publication in new window or tab >>First Principles Studies on Chemical and Electronic Structures of Adsorbates
2009 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

In this thesis, we focus on theoretical study of adsorbates on metal and oxide surfaces that are important for surface chemistry and catalysis. Based on first principles calculations, the adsorption ofCO, NO, NO2, C4H6S2, C22H27SH and other molecules or radicals on nobel metal surfaces (gold and silver) are investigated. Also, NO oxidation on oxygen pre-covered Au(111)surface and CO oxidation on water-oxygen covered Au(111)surface aretheoretically studied. A new mechanism of water-enhanced COoxidation is proposed. As for oxide surfaces, we first investigatethe geometric, electronic and magnetic structures of FeO ultrathin film on Pt(111) surface. The experimentally observed scanning tunneling microscopy images are well reproduced for the first timewith our model. The adsorption and dissociation of water on rutileTiO2(110) surface are investigated by quantum molecular dynamics.By theoretical X-ray photoemission spectroscopy (XPS) calculations,the surface species are properly assigned. The same strategy has applied to the study of the phase transition of water covered reconstructed anatase TiO2(001) surface, from which two different phases are theoretically identified. The structure of graphene oxideis also studied by comparing experimental and theoretical XPS spectra. Based on the novel structures identified, a new cutmechanism of graphene oxide is proposed.

Place, publisher, year, edition, pages
Stockholm: KTH, 2009. xii, 57 p.
Series
Trita-BIO-Report, ISSN 1654-2312 ; 2009:8
National Category
Inorganic Chemistry Other Physics Topics Condensed Matter Physics
Identifiers
urn:nbn:se:kth:diva-10215 (URN)978-91-7415-278-4 (ISBN)
Public defence
2009-05-06, FA 32 AlbaNova, Roslagsvägen, Stockholm, 10:00 (English)
Opponent
Supervisors
Note
QC 20100819Available from: 2009-05-06 Created: 2009-04-14 Last updated: 2011-11-23Bibliographically approved

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Luo, Yi

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