Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5417315 | Journal of Molecular Structure: THEOCHEM | 2009 | 6 Pages |
Abstract
Density functional theory (DFT) calculations were performed to investigate the influence of Mo oxidation state on the olefin metathesis over heterogeneous Mo/HBeta catalyst. Three cluster models of Mo-methylidene active sites with different Mo oxidation states were developed. The olefin such as ethene metathesis on Mo-methylidene occurs via two elementary steps, i.e. the formation of the molybdacyclobutane intermediate and the opening of the four-membered ring. On the basis of the energy profiles, the energy barriers of the second step are largely dependent on the Mo oxidation states, and the reaction rate of Mo-methylidene active sites are found to decrease in the order of MoVÂ >Â MoVIÂ >Â MoIV.
Related Topics
Physical Sciences and Engineering
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Physical and Theoretical Chemistry
Authors
Xin Li, Jing Guan, Danhong Zhou, Guohui Li, Xiuwen Han, Weiping Zhang, Xinhe Bao,