| Superoxide Complex [W4O12（O2^-）]： A Theoretical Study |
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| 引用本文： | WANG Bin,;ZHANG Xian-Hui,;HUANG Xin,;ZHANG Yong-Fan. Superoxide Complex [W4O12（O2^-）]： A Theoretical Study[J]. 结构化学, 2008, 27(8): 990-994 |
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| 作者姓名： | WANG Bin, ZHANG Xian-Hui, HUANG Xin, ZHANG Yong-Fan |
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| 作者单位： | Department of Chemistry，Fuzhou University，Fuzhou，Fujian 350002，China，State Key Laboratory of Structural Chemistry，Fuzhou，Fujian 350002，China，Department of Chemistry，Fuzhou University，Fuzhou，Fujian 350002，China，State Key Laboratory of Structural Chemistry，Fuzhou，Fujian 350002，China |
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| 基金项目： | 国家自然科学基金，福建省自然科学基金 |
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| 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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| 关 键 词： | 氧化钨 过氧化合物 配合物 密度泛函理论 活化 |
Superoxide Complex [W4O12(O2')]:A Theoretical Study |
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| WANG Bin,ZHANG Xian-Hui,HUANG Xin,ZHANG Yong-Fan. Superoxide Complex [W4O12(O2')]:A Theoretical Study[J]. Chinese Journal of Structural Chemistry, 2008, 27(8): 990-994 |
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| Authors: | WANG Bin ZHANG Xian-Hui HUANG Xin ZHANG Yong-Fan |
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| Affiliation: | State Key Laboratory Of Structural Chemistry, Fuzhou, Fujian 350002, China |
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| Abstract: | 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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| Keywords: | tungsten oxide superoxide density functional theory O2 activation |
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