Interaction of silica-supported small silver clusters with molecular oxygen. A computational study
作者： Aleksey M Shor , Svetlana S Laletina , Elena A Ivanova Shor , Vladimir A Nasluzov , Valery I Bukhtiyarov
DOI: 10.1016/J.SUSC.2014.08.022
关键词:
摘要: Abstract The effect of nonbridging oxygen centers (NBOs) a silica surface on the interaction O2 with small Agn clusters (n = 3,4) has been studied computationally, using scalar relativistic density functional method and embedding in an elastic polarizable environment described by molecular mechanics. Two types adsorption, dissociative, were analyzed. electrostatic metal stabilizes adsorbed species, particularly those obtained via dissociative adsorption. dissociation seems feasible both silver clusters, Ag3 Ag4, but relatively high activation barriers render less probable than desorption.
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