Reactivity of transition metal atoms supported or not on TiO2(110) toward CO and H adsorption

Handle URI:
http://hdl.handle.net/10754/564128
Title:
Reactivity of transition metal atoms supported or not on TiO2(110) toward CO and H adsorption
Authors:
Helali, Zeineb; Jedidi, Abdesslem ( 0000-0003-4070-3299 ) ; Markovits, Alexis; Minot, Christian; Abderrabba, Manef Ben
Abstract:
Following 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.
KAUST Department:
KAUST Catalysis Center (KCC); Physical Sciences and Engineering (PSE) Division; Chemical Science Program
Publisher:
Springer Nature
Journal:
Theoretical Chemistry Accounts
Issue Date:
Apr-2015
DOI:
10.1007/s00214-015-1652-4
Type:
Article
ISSN:
1432881X
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Chemical Science Program; KAUST Catalysis Center (KCC)

Full metadata record

DC FieldValue Language
dc.contributor.authorHelali, Zeineben
dc.contributor.authorJedidi, Abdesslemen
dc.contributor.authorMarkovits, Alexisen
dc.contributor.authorMinot, Christianen
dc.contributor.authorAbderrabba, Manef Benen
dc.date.accessioned2015-08-03T12:33:21Zen
dc.date.available2015-08-03T12:33:21Zen
dc.date.issued2015-04en
dc.identifier.issn1432881Xen
dc.identifier.doi10.1007/s00214-015-1652-4en
dc.identifier.urihttp://hdl.handle.net/10754/564128en
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.en
dc.publisherSpringer Natureen
dc.subjectCharge transferen
dc.subjectDFTen
dc.subjectMetal–oxide interfaceen
dc.subjectReductionen
dc.subjectSMSIen
dc.subjectTiO2 rutileen
dc.titleReactivity of transition metal atoms supported or not on TiO2(110) toward CO and H adsorptionen
dc.typeArticleen
dc.contributor.departmentKAUST Catalysis Center (KCC)en
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentChemical Science Programen
dc.identifier.journalTheoretical Chemistry Accountsen
dc.contributor.institutionLaboratoire de Chimie Théorique, UPMC Univ Paris 06, UMR 7616, Sorbonne UniversitésParis, Franceen
dc.contributor.institutionLaboratoire Matériaux Molécules et Applications, Université de Carthage, Boîte postale BP51La Marsa, Tunisiaen
kaust.authorJedidi, Abdesslemen
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