Toward better understanding of the support effect: test cases for CO dissociation on Fe n /TiO 2 (110), n=4,5

Handle URI:
http://hdl.handle.net/10754/625137
Title:
Toward better understanding of the support effect: test cases for CO dissociation on Fe n /TiO 2 (110), n=4,5
Authors:
Jedidi, Abdesslem; Aziz, Saadullah G.; Cavallo, Luigi ( 0000-0002-1398-338X ) ; Minot, Christian
Abstract:
The 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.
KAUST Department:
KAUST Catalysis Center (KCC); Physical Sciences and Engineering (PSE) Division
Citation:
Jedidi 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.
Publisher:
Elsevier BV
Journal:
Chemical Physics Letters
Issue Date:
17-Jun-2017
DOI:
10.1016/j.cplett.2017.06.031
Type:
Article
ISSN:
0009-2614
Sponsors:
The 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.
Additional Links:
http://www.sciencedirect.com/science/article/pii/S0009261417305729
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; KAUST Catalysis Center (KCC)

Full metadata record

DC FieldValue Language
dc.contributor.authorJedidi, Abdesslemen
dc.contributor.authorAziz, Saadullah G.en
dc.contributor.authorCavallo, Luigien
dc.contributor.authorMinot, Christianen
dc.date.accessioned2017-06-22T13:08:36Z-
dc.date.available2017-06-22T13:08:36Z-
dc.date.issued2017-06-17en
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.en
dc.identifier.issn0009-2614en
dc.identifier.doi10.1016/j.cplett.2017.06.031en
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.en
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.en
dc.publisherElsevier BVen
dc.relation.urlhttp://www.sciencedirect.com/science/article/pii/S0009261417305729en
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/.en
dc.subjectMetallic clustersen
dc.subjectphase transitionen
dc.subjectspin magnetic momenten
dc.subjectironen
dc.titleToward better understanding of the support effect: test cases for CO dissociation on Fe n /TiO 2 (110), n=4,5en
dc.typeArticleen
dc.contributor.departmentKAUST Catalysis Center (KCC)en
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.identifier.journalChemical Physics Lettersen
dc.eprint.versionPost-printen
dc.contributor.institutionKing AbdulAziz University (KAU), Department of Chemistry, Faculty of Science, Jeddah 21589, Saudi Arabiaen
dc.contributor.institutionSorbonne Universités, UPMC Univ. Paris 06, UMR 7616, Laboratoire de Chimie Théorique, F-75005, Paris, Franceen
kaust.authorCavallo, Luigien
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