Affiliation:
1. College of New Energy, China University of Petroleum (East China), Qingdao, P. R. China
Abstract
Hydrodesulfurization reaction, as the last step of hydrothermal cracking reaction, is of great significance for the reduction of viscosity and desulfurization of heavy oil. Based on Density Functional Theory and using Dmol3 module of Materials Studio, this research simulated the adsorption and hydrodesulfurization of thiophene on Ni2P (001) surface, and discussed the hydrodesulfurization reaction mechanism of thiophene on Ni2P (001) surface. It was found that the direct hydrodesulfurization of thiophene had more advantages than the indirect hydrodesulfurization of thiophene. Finally, the optimal reaction path was determined: C4H4S+H2→C4H6.
Subject
Energy Engineering and Power Technology,Fuel Technology,Nuclear Energy and Engineering,Renewable Energy, Sustainability and the Environment
Cited by
5 articles.
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