Catalysts 2011, 1(1), 18-39; doi:10.3390/catal1010018
Article

Role of the Support Effects on the Catalytic Activity of Gold Clusters: A Density Functional Theory Study

1 Division of Chemistry, Graduate School of Science, Hokkaido University, Sapporo 060-0810, Japan 2 V. A. Fock Institute of Physics, St Petersburg State University, Petrodvorez 198504, Russia
* Author to whom correspondence should be addressed.
Received: 6 October 2011; in revised form: 31 October 2011 / Accepted: 16 November 2011 / Published: 17 November 2011
(This article belongs to the Special Issue Gold Catalysts)
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Abstract: It is demonstrated that the support effects play a crucial role in the gold nanocatalysis. Two types of support are considered—the “inert” support of hexagonal boron nitride (h-BN) with the N and B vacancy defects and the “active” support of rutile TiO2(110). It is demonstrated that Au and Au2 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 TiO2(110) support energetically promotes H2 dissociation on gold clusters. We show that the formation of the OH group near the supported gold cluster is an important condition for H2 dissociation. We demonstrate that the active sites towards H2 dissociation on the supported Aun are located at corners and edges of the gold cluster in the vicinity of the low coordinated oxygen atoms on TiO2(110). Thus catalytic activity of a gold nanoparticle supported on the rutile TiO2(110) surface is proportional to the length of the perimeter interface between the nanoparticle and the support.
Keywords: nanocatalysis; gold clusters; support effect; interface effect; oxygen activation; hydrogen dissociation

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MDPI and ACS Style

Gao, M.; Lyalin, A.; Taketsugu, T. Role of the Support Effects on the Catalytic Activity of Gold Clusters: A Density Functional Theory Study. Catalysts 2011, 1, 18-39.

AMA Style

Gao M, Lyalin A, Taketsugu T. Role of the Support Effects on the Catalytic Activity of Gold Clusters: A Density Functional Theory Study. Catalysts. 2011; 1(1):18-39.

Chicago/Turabian Style

Gao, Min; Lyalin, Andrey; Taketsugu, Tetsuya. 2011. "Role of the Support Effects on the Catalytic Activity of Gold Clusters: A Density Functional Theory Study." Catalysts 1, no. 1: 18-39.

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