Catalysts | |
Role of the Support Effects on the Catalytic Activity of Gold Clusters: A Density Functional Theory Study | |
Min Gao1  Andrey Lyalin1  | |
[1] Division of Chemistry, Graduate School of Science, Hokkaido University, Sapporo 060-0810, Japan; E-Mails: | |
关键词: nanocatalysis; gold clusters; support effect; interface effect; oxygen activation; hydrogen dissociation; | |
DOI : 10.3390/catal1010018 | |
来源: mdpi | |
【 摘 要 】
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 Au
【 授权许可】
CC BY
© 2011 by the authors; licensee MDPI, Basel, Switzerland.
【 预 览 】
Files | Size | Format | View |
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RO202003190047240ZK.pdf | 4230KB | download |