Citation: TONG Yong-chun, WANG Yong-cheng, WANG Qing-yun. Theoretical study on the catalysis activity of Pt_nCu_m(n+m=4) for the first dehydrogenation of methanol[J]. Journal of Fuel Chemistry and Technology, ;2017, 45(5): 564-571. shu

Theoretical study on the catalysis activity of Pt_nCu_m(n+m=4) for the first dehydrogenation of methanol

1.
College of Chemistry and Chemical Engineering, Northwest Normal University, Lanzhou 730070, China
2.
College of Chemistry and Chemical Engineering, Key Laboratory of Hexi Corridor Resources Utilization of Gansu, Hexi University, Zhangye 734000, China

Corresponding author: WANG Yong-cheng, 598552577@qq.com; ycwang@163.com
Received Date: 26 December 2016
Revised Date: 4 April 2017

Fund Project: the National Natural Science Foundation of China 21263023Natural Science Foundation of Gansu Province 1606RJYG220General Program of Key Laboratory of Hexi Corridor Resources Utilization of Gansu XZ1606

Figures(8)

The B3PW91/LANL2DZ (ECP) method has been used to calculate the geometric parameters of adsorption and dehydrogenation of methanol on Pt_nCu_m(n+m=4). All the calculations have been used the Gaussian09 program package. Compared the adsorption energy with dehydrogenation energy barrier, it can be concluded that the path of the adsorption of methyl on the Pt site and the C-H broken is the most favorable reaction in all of the possible paths. When the catalyst of Pt_nCu_m (n+m=4) have different Pt and Cu proportions we find the catalytic activity is the best with the Pt and Cu ratio of 1:1.
- density functional theory,
- Pt_nCu_m(n+m=4),
- reaction mechanism,
- catalytic activity,
- methanol
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通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

Theoretical study on the catalysis activity of PtnCum(n+m=4) for the first dehydrogenation of methanol

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通讯作者: 陈斌, bchen63@163.com

Theoretical study on the catalysis activity of Pt_nCu_m(n+m=4) for the first dehydrogenation of methanol