Abstract: How to realize high catalytic desulfurization of thiophene cracking of transition metals is the major problem of petroleum processing. On the basis of the existing experiment, we combine Gaussian03 progress with the density functional theory (DFT) and B3LYP method to study the thiophene 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; ...
