Citation: LUO Yun-Qing, QIU Mei, YANG Wei, ZHU Jia, LI Yi, HUANG Xin, ZHANG Yong-Fan. Configuration and Electronic Structure of W₃O₉ Clusters Supported on Li- and Al-Doped M (001) Surfaces[J]. Acta Physico-Chimica Sinica, ;2014, 30(12): 2224-2232. doi: 10.3866/PKU.WHXB201410101 shu

Configuration and Electronic Structure of W₃O₉ Clusters Supported on Li- and Al-Doped M (001) Surfaces

LUO Yun-Qing ¹ ,
QIU Mei ¹ ,
YANG Wei ¹ ,
ZHU Jia ² ,
LI Yi ¹ ,
HUANG Xin ¹ ,
ZHANG Yong-Fan ^1,

1.
1. College of Chemistry, Fuzhou University, Fuzhou 350116, P. R. China;
2. College of Chemistry and Chemical Engineering, Jiangxi Normal University, Nanchang 330022, P. R. China

Received Date: 28 July 2014
Available Online: 10 October 2014
Fund Project: 国家自然科学基金(21373048, 21371034, 21403094) (21373048, 21371034, 21403094) 福建省杰出青年科学基金(2013J06004) (2013J06004)江西省教育厅(GJJ14261)资助项目 (GJJ14261)

The configuration, stability, and electronic structure of W₃O₉ clusters deposited on Li- and Al-doped M (001) surfaces were investigated using first- principles molecular dynamic simulations combined with quantum mechanical calculations. The results indicated that when the doping was in the top layer of the M (001) surface, the type of dopant had a great influence on the configuration of theW₃O₉ clusters. In the presence of electron-deficient Li doping, the cyclic conformation of the gas-phase W₃O₉ clusters was not stable, and it changed to a chain-like structure. While the introduction of the Al dopant made the surface electron-rich, the W₃O₉ clusters preferred parallel and vertical arrangements, respectively; the stabilities of the two configurations were similar, except that in the former case the one terminal oxygen of the clusters became a capped oxygen via bonding with three W atoms. When the doping was present in the sublayer, the W₃O₉ clusters still showed a cyclic conformation, and favored a vertical deposition model. In comparison with the Li-doping of the M (001) surface, the Al-doping significantly enhanced the interactions between theW₃O₉ and the M (001) surface, and more electrons were transferred from the substrate to certain W atoms, which would have significant effects on the catalytic performance of the W₃O₉ clusters.
- Tungsten oxide cluster,
- Doping,
- M surface,
- Density functional theory,
- Electronic structure
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Configuration and Electronic Structure of W₃O₉ Clusters Supported on Li- and Al-Doped M (001) Surfaces