Superoxide Complex [W4O12（O2-）]:A Theoretical Study

被引：0
|
作者：
王彬
张贤慧
黄昕
章永凡
机构：
[1] State Key Laboratory of Structural Chemistry, Fuzhou, Fujian 350002, China
[2] Department of Chemistry, Fuzhou University,Fuzhou, Fujian 350002, China
来源：
结构化学 | 2008年 / 08期
基金：
中国国家自然科学基金;
关键词：
tungsten oxide; superoxide; density functional theory; O2; activation;
D O I：
10.14102/j.cnki.0254-5861.2008.08.008
中图分类号：
O614.613 [];
学科分类号：
摘要：
Extensive DFT calculations are performed to optimize the geometric structures of O-rich tungsten oxide clusters, to simulate the PES spectra, and to analyze the chemical bonding. The ground-state structure of W4O14-is best considered as W4O12(O2-), containing a side-on bound superoxide ligand. The current study indicates that the extra electron in W4O12-is capable of activating dioxygen by non-dissociative electron transfer (W 5d → O2 π*), and the anionic clusters can be viewed as models for reduced defect sites on tungsten oxide surfaces for the chemisorption of O2.
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页码：990 / 994
页数：5
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