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dc.contributor.authorHelali, Zeineb
dc.contributor.authorJedidi, Abdesslem
dc.contributor.authorMarkovits, Alexis
dc.contributor.authorMinot, Christian
dc.contributor.authorAbderrabba, Manef Ben
dc.date.accessioned2015-08-03T12:33:21Z
dc.date.available2015-08-03T12:33:21Z
dc.date.issued2015-04
dc.identifier.issn1432881X
dc.identifier.doi10.1007/s00214-015-1652-4
dc.identifier.urihttp://hdl.handle.net/10754/564128
dc.description.abstractFollowing our strategy to analyze the metal–support interaction, we present periodic DFT calculations for adsorption of metal atoms on a perfect rutile TiO2(110) surface (at low coverage, θ = 1/3) to investigate the interaction of an individual metal atom, M, with TiO2 and its consequence on the coadsorption of H and CO over M/TiO2. M under investigation varies in a systematic way from K to Zn. It is found that the presence of the support decreases or increases the strength of M–H or M–CO interaction according to the nature of M. The site of the adsorption for H and the formation of HCO/M also depend on M. From the left- to the right-hand side of the period, C and O both interact while O progressively detaches from M. On the contrary, for M = Fe–Cu, CO dissociation is more likely to happen. For CO and H coadsorption, two extreme cases emerge: For Ni, the hydrogen adsorbed should easily move on the support and CO dissociation is more likely. For Ti or Sc, H is easily coadsorbed with CO on the metal and CO hydrogenation could be the initial step. © 2015, Springer-Verlag Berlin Heidelberg.
dc.publisherSpringer Nature
dc.subjectCharge transfer
dc.subjectDFT
dc.subjectMetal–oxide interface
dc.subjectReduction
dc.subjectSMSI
dc.subjectTiO2 rutile
dc.titleReactivity of transition metal atoms supported or not on TiO2(110) toward CO and H adsorption
dc.typeArticle
dc.contributor.departmentKAUST Catalysis Center (KCC)
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Division
dc.contributor.departmentChemical Science Program
dc.identifier.journalTheoretical Chemistry Accounts
dc.contributor.institutionLaboratoire de Chimie Théorique, UPMC Univ Paris 06, UMR 7616, Sorbonne UniversitésParis, France
dc.contributor.institutionLaboratoire Matériaux Molécules et Applications, Université de Carthage, Boîte postale BP51La Marsa, Tunisia
kaust.personJedidi, Abdesslem


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