Adsorption of Pt and Bimetallic Pt-Au clusters on the partially reduced rutile (110) TiO2 surface: a first-principles study

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dc.citation.epage5746en_US
dc.citation.issueNumber9en_US
dc.citation.spage5735en_US
dc.citation.volumeNumber116en_US
dc.contributor.authorÇakır, D.en_US
dc.contributor.authorGülseren, O.en_US
dc.date.accessioned2015-07-28T12:05:20Z
dc.date.available2015-07-28T12:05:20Z
dc.date.issued2012en_US
dc.departmentDepartment of Physicsen_US
dc.description.abstractAn extensive study of the adsorption of small Ptn (n = 1−8) and bimetallic Pt2Aum (m = 1−5) clusters on the partially reduced rutile (110) TiO2 surface has been nperformed via total energy pseudopotential calculations based on density functional theory. Structures, energetics, and electronic properties of adsorbed Ptn and Pt2Aum clusters have been determined. The surface oxygen vacancy site has been found to be the nucleation center for the growth of Pt clusters. These small Pt clusters strongly interact with the partially reduced surface and prefer to form planar structures for n = 1−6 since the cluster−substrate interaction governs the cluster growth at low Pt coverage. We found a planar-to-threedimensional structural transition at n = 7 for the formation of Ptn clusters on the reduced TiO2 surface. GGA+U calculations have also been performed to get a reasonable description of the reduced oxide surface. We observed significant band gap narrowing upon surface−Ptn cluster interaction which leads to the formation of gap localized Pt states. In the case of bimetallic Pt−Au clusters, Aum clusters have been grown on the Pt2−TiO2 surface. The previously adsorbed Pt dimer at the vacancy site of the reduced surface acts as a clustering center for Au atoms. The presence of the Pt dimer remarkably enhances the binding energy and limits the migration of Au atoms on the titania surface. The charge state of both individual atoms and clusters has been obtained from the Bader charge analysis, and it has been found that charge transfer among the Pt atoms of Ptn clusters and the metal oxide surface is stronger compared to that of Au clusters and the Pt2−TiO2 system.en_US
dc.description.provenanceMade available in DSpace on 2015-07-28T12:05:20Z (GMT). No. of bitstreams: 1 10.1021-jp2109253.pdf: 4638165 bytes, checksum: 484e5a32cb33a65c022edef1c1095033 (MD5)en
dc.identifier.doi10.1021/jp2109253en_US
dc.identifier.issn1932-7447
dc.identifier.urihttp://hdl.handle.net/11693/13233
dc.language.isoEnglishen_US
dc.publisherAmerican Chemical Societyen_US
dc.relation.isversionofhttp://dx.doi.org/10.1021/jp2109253en_US
dc.source.titleThe Journal of Physical Chemistry Cen_US
dc.titleAdsorption of Pt and Bimetallic Pt-Au clusters on the partially reduced rutile (110) TiO2 surface: a first-principles studyen_US
dc.typeArticleen_US

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