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Quantum molecular dynamics study of water onTiO2(110) surface
KTH, School of Biotechnology (BIO), Theoretical Chemistry.
KTH, School of Biotechnology (BIO), Theoretical Chemistry.ORCID iD: 0000-0003-0007-0394
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2009 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 129, no 064703Article in journal (Refereed) Published
Abstract [en]

The adsorption of water on perfect TiO2(110) surface is studied by quantum molecular dynamics simulation adopting a periodic model formed by five water molecules on a (5 x 1) surface unit cell of a five layer slab of TiO2. The total simulation time is 3.2 ps. At about 1.3 ps, one water molecule dissociates with the help of other adsorbed waters and surface bridging oxygens. During the remaining 1.9 ps, the waters and OH groups vibrate, but no more dissociation or recombination is observed. By comparing recent experimental O1s photoemission (x-ray photoelectron spectroscopy) spectra of H2O/TiO2(110) to the computed spectrum of the adsorbate in the configurations supplied by the molecular dynamics simulation, the observed peaks can be attributed to different oxygen species. The proposed assignment of the main spectral features supports the occurrence of partial water dissociation (similar to 20%) also on a perfect TiO2 surface.

Place, publisher, year, edition, pages
2009. Vol. 129, no 064703
Keyword [en]
adsorption; rutile; h2o; dissociation; tio2; pseudopotentials; 1st-principles; transition; simulation; metals
National Category
Chemical Sciences
URN: urn:nbn:se:kth:diva-10325DOI: 10.1063/1.2955452ISI: 000258490600055ScopusID: 2-s2.0-49749121868OAI: diva2:214758
QC 20100819Available from: 2009-05-06 Created: 2009-05-06 Last updated: 2010-12-07Bibliographically 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.
Trita-BIO-Report, ISSN 1654-2312 ; 2009:8
National Category
Inorganic Chemistry Other Physics Topics Condensed Matter Physics
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)
QC 20100819Available from: 2009-05-06 Created: 2009-04-14 Last updated: 2011-11-23Bibliographically approved

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