Density functional study of sequential H2 dissociative chemisorption on a Pt6 cluster

被引：81

作者：

Chen, Liang ^{[1
]}

Cooper, Alan C. ^{[1
]}

Pez, Guido P. ^{[1
]}

Cheng, Hansong ^{[1
]}

机构：

[1] Air Prod & Chem Inc, Allentown, PA 18195 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2007年 / 111卷 / 14期

关键词：

D O I：

10.1021/jp070181s

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The dissociative chemisorption of dihydrogen on a Pt-6 cluster with an octahedral configuration was studied with density functional theory. The on-top site was identified to be the most favorable chemisorption site for dihydrogen followed by the bridge site and the 3-fold hollow site. It was found that the dissociative chemisorption process is dictated by the charge transfer from the Pt cluster to H-2 molecules via the overlap of 5d orbitals of Pt-6 and 1 sigma* orbital of H-2 and that the cluster achieves its full saturation with H atoms at the Pt/H ratio of 1:4. The effect of H coverage on the Pt cluster catalytic activities was discussed.

引用

页码：5514 / 5519

页数：6

共 38 条

[1]

*ACC SOFTW INC, 2005, DMOL3

[2] POTENTIAL-ENERGY SURFACES FOR THE PT2+H2 REACTION [J].