Interaction of Silica-Supported Small Silver Clusters with Molecular Oxygen. A Computational Study | Sciact - CRIS-system of Boreskov Institute of Catalysis

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

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)

Президиум РАН

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.

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 WOS Scopus РИНЦ ANCAN OpenAlex

Submitted:	Apr 2, 2014
Accepted:	Aug 18, 2014
Published online:	Aug 27, 2014
Published print:	Dec 1, 2014

Web of science:	WOS:000344435900036
Scopus:	2-s2.0-84907815782
Elibrary:	23993575
Chemical Abstracts:	2014:1472406
Chemical Abstracts (print):	161:705924
OpenAlex:	W1978986001

DB	Citing
Web of science	14
Scopus	13
Elibrary	13
OpenAlex	14