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 |
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| container_title | Energy exploration & exploitation |
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| creator | Du, Songjian Li, Tingting Wang, Xinwei Zhang, Liqiang Yang, Zhengda Lin, Riyi Zhu, Tanxiao |
| description | 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. |
| doi_str_mv | 10.1177/0144598721994950 |
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| source | DOAJ Directory of Open Access Journals; Sage Journals GOLD Open Access 2024; Elektronische Zeitschriftenbibliothek - Frei zugängliche E-Journals |
| subjects | Density functional theory Hydrodesulfurization Reaction mechanisms |
| title | Molecular simulation on mechanism of thiophene hydrodesulfurization on surface of Ni2P |
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