Molecular simulation on mechanism of thiophene hydrodesulfurization on surface of Ni2P | Zendy

Songjian Du | Zendy; Tingting Li | Zendy; Xinwei Wang | Zendy; Liqiang Zhang | Zendy; Zhengda Yang | Zendy; Riyi Lin | Zendy; Tanxiao Zhu | Zendy

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Molecular simulation on mechanism of thiophene hydrodesulfurization on surface of Ni₂P

Author(s) -

Songjian Du,

Tingting Li,

Xinwei Wang,

Liqiang Zhang,

Zhengda Yang,

Riyi Lin,

Tanxiao Zhu

Publication year - 2021

Publication title -

energy exploration and exploitation

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.435

H-Index - 30

eISSN - 2048-4054

pISSN - 0144-5987

DOI - 10.1177/0144598721994950

Subject(s) - hydrodesulfurization , thiophene , dibenzothiophene , flue gas desulfurization , chemistry , reaction mechanism , chemical engineering , inorganic chemistry , materials science , catalysis , organic chemistry , engineering

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 Ni 2 P (001) surface, and discussed the hydrodesulfurization reaction mechanism of thiophene on Ni 2 P (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: C 4 H 4 S+H 2 →C 4 H 6 .

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