%0 Journal Article
%T Role of the Support Effects on the Catalytic Activity of Gold Clusters: A Density Functional Theory Study
%A Min Gao
%A Andrey Lyalin
%A Tetsuya Taketsugu
%J Catalysts
%D 2011
%I MDPI AG
%R 10.3390/catal1010018
%X It is demonstrated that the support effects play a crucial role in the gold nanocatalysis. Two types of support are considered¡ªthe ¡°inert¡± support of hexagonal boron nitride (h-BN) with the N and B vacancy defects and the ¡°active¡± support of rutile TiO 2(110). It is demonstrated that Au and Au 2 can be trapped effectively by the vacancy defects in h-BN. In that case, the strong adsorption on the surface defects is accompanied by the charge transfer to/from the adsorbate. The excess of the positive or negative charge on the supported gold clusters can considerably promote their catalytic activity. Therefore gold clusters supported on the defected h-BN surface can not be considered as pseudo-free clusters. We also demonstrate that the rutile TiO 2(110) support energetically promotes H 2 dissociation on gold clusters. We show that the formation of the OH group near the supported gold cluster is an important condition for H 2 dissociation. We demonstrate that the active sites towards H 2 dissociation on the supported Au n are located at corners and edges of the gold cluster in the vicinity of the low coordinated oxygen atoms on TiO 2(110). Thus catalytic activity of a gold nanoparticle supported on the rutile TiO 2(110) surface is proportional to the length of the perimeter interface between the nanoparticle and the support.
%K nanocatalysis
%K gold clusters
%K support effect
%K interface effect
%K oxygen activation
%K hydrogen dissociation
%U http://www.mdpi.com/2073-4344/1/1/18