Molecular simulation on mechanism of thiophene hydrodesulfurization on surface of Ni2P

Molecular simulation on mechanism of thiophene hydrodesulfurization on surface of Ni2P

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 hydro...

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Veröffentlicht in:Energy exploration & exploitation 2021-05, Vol.39 (3), p.975-992
Hauptverfasser: Du, Songjian, Li, Tingting, Wang, Xinwei, Zhang, Liqiang, Yang, Zhengda, Lin, Riyi, Zhu, Tanxiao
Format: Artikel
Sprache:eng
Schlagworte:
Density functional theory
Hydrodesulfurization
Reaction mechanisms
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Zusammenfassung: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.
ISSN:0144-5987
2048-4054
DOI:10.1177/0144598721994950