Li和Al掺杂的MgO(001)表面负载W3O9团簇的构型与电子结构

doi:10.3866/PKU.WHXB201410101

Abstract

Abstract:

The configuration, stability, and electronic structure of W₃O₉ clusters deposited on Li- and Al-doped MgO(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 MgO (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 MgO(001) surface, the Al-doping significantly enhanced the interactions between theW₃O₉ and the MgO(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.

Key words: Tungsten oxide cluster, Doping, MgO surface, Density functional theory, Electronic structure

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 MgO(001) Surfaces[J].Acta Phys. -Chim. Sin., 2014, 30(12): 2224-2232.

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

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