Show simple item record

dc.contributor.authorJedidi, Abdesslem
dc.contributor.authorAziz, Saadullah G.
dc.contributor.authorCavallo, Luigi
dc.contributor.authorMinot, Christian
dc.date.accessioned2017-06-22T13:08:36Z
dc.date.available2017-06-22T13:08:36Z
dc.date.issued2017-06-17
dc.identifier.citationJedidi A, Aziz SG, Cavallo L, Minot C (2017) Toward better understanding of the support effect: test cases for CO dissociation on Fe n /TiO 2 (110), n=4,5. Chemical Physics Letters. Available: http://dx.doi.org/10.1016/j.cplett.2017.06.031.
dc.identifier.issn0009-2614
dc.identifier.doi10.1016/j.cplett.2017.06.031
dc.identifier.urihttp://hdl.handle.net/10754/625137
dc.description.abstractThe Fischer-Tropsch reaction is initiated by direct CO dissociation for Iron catalyst even though a H-assisted mechanism may be easier on other metals. In the gas phase, the CO dissociation is only favorable for Fe-clusters composed by more than 11 atoms. We show here the remarkable effect of the support TiO2(110), making this dissociation exothermic for Fe4 and Fe5 clusters. The main factor for the CO activation is the electron transfer to the reducible support. The role of the TiO2(110) support is to transform the neutral cluster into a positively charged one for which CO dissociation is easier.
dc.description.sponsorshipThe research reported herein was supported by King Abdulaziz University (KAU). L.C. and A. J. are grateful to the KAUST Supercomputing Laboratory for the resources provided under project k1087.
dc.publisherElsevier BV
dc.relation.urlhttp://www.sciencedirect.com/science/article/pii/S0009261417305729
dc.rightsNOTICE: this is the author’s version of a work that was accepted for publication in Chemical Physics Letters. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Chemical Physics Letters, 16 June 2017. DOI: 10.1016/j.cplett.2017.06.031. © 2017. This manuscript version is made available under the CC-BY-NC-ND 4.0 license http://creativecommons.org/licenses/by-nc-nd/4.0/.
dc.subjectMetallic clusters
dc.subjectphase transition
dc.subjectspin magnetic moment
dc.subjectiron
dc.titleToward better understanding of the support effect: test cases for CO dissociation on Fe n /TiO 2 (110), n=4,5
dc.typeArticle
dc.contributor.departmentKAUST Catalysis Center (KCC)
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Division
dc.identifier.journalChemical Physics Letters
dc.eprint.versionPost-print
dc.contributor.institutionKing AbdulAziz University (KAU), Department of Chemistry, Faculty of Science, Jeddah 21589, Saudi Arabia
dc.contributor.institutionSorbonne Universités, UPMC Univ. Paris 06, UMR 7616, Laboratoire de Chimie Théorique, F-75005, Paris, France
kaust.personCavallo, Luigi


Files in this item

Thumbnail
Name:
1-s2.0-S0009261417305729-main.pdf
Size:
3.661Mb
Format:
PDF
Description:
Accepted Manuscript
Thumbnail
Name:
1-s2.0-S0009261417305729-fx1.jpg
Size:
21.63Kb
Format:
JPEG image
Description:
Graphical abstract

This item appears in the following Collection(s)

Show simple item record