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    噻吩和过渡金属M = (Co, Ni, Cu, Zn)吸附行为的量化研究.pdf 7页

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    Journal of Advances in Physical Chemistry 物理化学进展, 2015, 4, 31-37 Published Online May 2015 in Hans. /journal/japc /10.12677/japc.2015.42005 Density Functional Theory Study of Thiophene Molecular Adsorb Behavior on the Metal as M = (Co,Ni,Cu,Zn) Wei Long School of Chemistry and Chemical Engineering, University of South China, Hengyang Hunan Email: usclw2013@163.com th th st Received: Apr. 28 , 2015; accepted: May 19 , 2015; published: May 21 , 2015 Copyright ? 2015 by author and Hans Publishers Inc. This work is licensed under the Creative Commons Attribution International License (CC BY). /licenses/by/4.0/ Abstract How to realize high catalytic desulfurization of thiophene cracking of transition metals is the ma- jor problem of petroleum processing. On the basis of the existing experiment, we combine Gaus- sian03 progress with the density functional theory (DFT) and B3LYP method to study the thio- phene molecular adsorb microscopic behavior on the four kinds of transition metal as M = (Co,Ni,Cu,Zn) on Genecp basis set level. Calculation results show that: different transition metal atoms of thiophene molecular adsorption, adsorption exists different; transition metal Co and Cu adsorption is given priority to with alpha, the energy of which after the adsorption decreased 479.621 and 369.203 kJ/mol respectively; transition metal Ni adsorption is given priority to with beta, the energy of which after the adsorption decreased as high as 671.241 kJ/mol; transition metal zinc adsorption to the delta is given priority to, the energy of which after the adsorption de- creased after 165.094 kJ/mol

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