کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5417315 | 1506910 | 2009 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
A DFT study of olefin metathesis over heterogeneous Mo/HBeta catalyst: The influence of Mo oxidation state
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: A DFT study of olefin metathesis over heterogeneous Mo/HBeta catalyst: The influence of Mo oxidation state A DFT study of olefin metathesis over heterogeneous Mo/HBeta catalyst: The influence of Mo oxidation state](/preview/png/5417315.png)
چکیده انگلیسی
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.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 913, Issues 1â3, 15 November 2009, Pages 167-172
Journal: Journal of Molecular Structure: THEOCHEM - Volume 913, Issues 1â3, 15 November 2009, Pages 167-172
نویسندگان
Xin Li, Jing Guan, Danhong Zhou, Guohui Li, Xiuwen Han, Weiping Zhang, Xinhe Bao,