title: The reactivity of stoichiometric tungsten oxide clusters towards carbon monoxide: the effects of cluster sizes and charge states.
abstract: Density functional theory (DFT) calculations are employed to investigate the reactivity of tungsten oxide clusters towards carbon monoxide. Extensive structural searches show that all the ground-state structures of (WO3)n(+) (n = 1-4) contain an oxygen radical center with a lengthened W-O bond which is highly active in the oxidation of carbon monoxide. Energy profiles are calculated to determine the reaction mechanisms and evaluate the effect of cluster sizes. The monomer WO3(+) has the highest reactivity among the stoichiometric clusters of different sizes (WO3)n(+) (n = 1-4). The reaction mechanisms for CO with mono-nuclear stoichiometric tungsten oxide clusters with different charges (WO3(-/0/+)) are also studied to clarify the influence of charge states. Our calculated results show that the ability to oxidize CO gets weaker from WO3(+) to WO3(-) as the negative charge accumulates progressively.
authors: College of Chemistry, Fuzhou University, Fuzhou, Fujian 350116, P. R. China. zhangyf@fzu.edu.cn xhuang@fzu.edu.cn.
authors: Shu-Juan
authors: SJ
authors: Lin
authors: Jing
authors: J
authors: Cheng
authors: Chang-Fu
authors: CF
authors: Zhang
authors: Bin
authors: B
authors: Wang
authors: Yong-Fan
authors: YF
authors: Zhang
authors: Xin
authors: X
authors: Huang