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Interaction of Silica-Supported Small Silver Clusters with Molecular Oxygen. A Computational Study Full article

Общее Language: Английский, Genre: Full article,
Status: Published, Source type: Original
Journal Surface Science
ISSN: 0039-6028
Output data Year: 2014, Volume: 630, Pages: 265-272 Pages count : 8 DOI: 10.1016/j.susc.2014.08.022
Tags Density functional calculations, Oxygen activation, Silica support, Silver clusters
Authors Shor Aleksey M. 1 , Laletina Svetlana S. 1 , Ivanova Shor Elena A. 1,2 , Nasluzov Vladimir A. 1 , Bukhtiyarov Valery I. 3 , Rösch Notker 4,5
Affiliations
1 Institute of Chemistry and Chemical Technology, Russian Academy of Sciences, 660036 Krasnoyarsk, Russian Federation
2 Siberian Federal University, 660041 Krasnoyarsk, Russian Federation
3 Boreskov Institute of Catalysis, Russian Academy of Sciences, 630090 Novosibirsk, Russian Federation
4 Department Chemie and Catalysis Research Center, Technische Universität München, 85747 Garching, Germany
5 Institute of High Performance Computing, 1 Fusionopolis Way, #16-16 Connexis, Singapore 138632, Singapore

Funding (1)

1 Президиум РАН 45

Abstract: The effect of nonbridging oxygen centers (NBOs) of a silica surface on the interaction of O2 with small Agn clusters (n = 3,4) has been studied computationally, using a scalar relativistic density functional method and embedding in an elastic polarizable environment described by molecular mechanics. Two types of O2 adsorption, molecular and dissociative, were analyzed. The electrostatic interaction of the metal clusters with the silica surface stabilizes adsorbed oxygen species, particularly those obtained via dissociative adsorption. O2 dissociation seems feasible on both silver clusters, Ag3 and Ag4, but relatively high activation barriers render O2 dissociation less probable than O2 desorption.
Cite: Shor A.M. , Laletina S.S. , Ivanova Shor E.A. , Nasluzov V.A. , Bukhtiyarov V.I. , Rösch N.
Interaction of Silica-Supported Small Silver Clusters with Molecular Oxygen. A Computational Study
Surface Science. 2014. V.630. P.265-272. DOI: 10.1016/j.susc.2014.08.022 publication_identifier_short.wos_identifier_type publication_identifier_short.scopus_identifier_type publication_identifier_short.rinz_identifier_type
Dates:
Submitted: Apr 2, 2014
Accepted: Aug 18, 2014
Published online: Aug 27, 2014
Published print: Dec 1, 2014
Identifiers:
publication_identifier.wos_identifier_type WOS:000344435900036
publication_identifier.scopus_identifier_type 2-s2.0-84907815782
publication_identifier.rinz_identifier_type 23993575
publication_identifier.accession_number_identifier_type 2014:1472406
publication_identifier.chemical_accession_number_identifier_type 161:705924
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