Тип публикации: статья из журнала
Год издания: 2014
Идентификатор DOI: 10.1016/j.susc.2014.08.022
Ключевые слова: Silver clusters, Oxygen activation, Silica support, Density functional calculations, Computational studies, Oxygen activations, Silica supports, Silver cluster, Density functional theory
Аннотация: The effect of nonbridging oxygen centers (NBOs) of a silica surface on the interaction of O-2 with small Ag-n 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 O-2 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. O-2 dissociation seems feasible on both silver clusters, Ag-3 and Ag-4, but relatively high activation barriers render O-2 dissociation less probable than O-2 desorption. (C) 2014 Elsevier B.V. All rights reserved.
Издание
Журнал: SURFACE SCIENCE
Выпуск журнала: Vol. 630
Номера страниц: 265-272
ISSN журнала: 00396028
Место издания: AMSTERDAM
Издатель: ELSEVIER SCIENCE BV
Персоны
- Shor A.M. (Institute of Chemistry and Chemical Technology, Russian Academy of Sciences)
- Laletina S.S. (Institute of Chemistry and Chemical Technology, Russian Academy of Sciences)
- Ivanova Shor E.A. (Siberian Federal University)
- Nasluzov V.A. (Institute of Chemistry and Chemical Technology, Russian Academy of Sciences)
- Bukhtiyarov V.I. (Boreskov Institute of Catalysis, Russian Academy of Sciences)
- Rosch N. (Institute of High Performance Computing)
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