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)
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.