Open Access
Molecular simulation on mechanism of thiophene hydrodesulfurization on surface of Ni2P
Songjian Du
1
,
Tingting Li
1
,
Xinwei Wang
1
,
Liqiang Zhang
1
,
Zhengda Yang
1
,
Riyi Lin
1
,
Tanxiao Zhu
1
Publication type: Journal Article
Publication date: 2021-02-20
scimago Q2
wos Q4
SJR: 0.470
CiteScore: 4.9
Impact factor: 1.6
ISSN: 01445987, 20484054
Energy Engineering and Power Technology
Fuel Technology
Nuclear Energy and Engineering
Renewable Energy, Sustainability and the Environment
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.
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6
Total citations:
6
Citations from 2024:
3
(50%)
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GOST
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Du S. et al. Molecular simulation on mechanism of thiophene hydrodesulfurization on surface of Ni2P // Energy Exploration and Exploitation. 2021. Vol. 39. No. 3. pp. 975-992.
GOST all authors (up to 50)
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Du S., Li T., Wang X., Zhang L., Yang Z., Lin R., Zhu T. Molecular simulation on mechanism of thiophene hydrodesulfurization on surface of Ni2P // Energy Exploration and Exploitation. 2021. Vol. 39. No. 3. pp. 975-992.
Cite this
RIS
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TY - JOUR
DO - 10.1177/0144598721994950
UR - https://doi.org/10.1177/0144598721994950
TI - Molecular simulation on mechanism of thiophene hydrodesulfurization on surface of Ni2P
T2 - Energy Exploration and Exploitation
AU - Du, Songjian
AU - Li, Tingting
AU - Wang, Xinwei
AU - Zhang, Liqiang
AU - Yang, Zhengda
AU - Lin, Riyi
AU - Zhu, Tanxiao
PY - 2021
DA - 2021/02/20
PB - SAGE
SP - 975-992
IS - 3
VL - 39
SN - 0144-5987
SN - 2048-4054
ER -
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BibTex (up to 50 authors)
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@article{2021_Du,
author = {Songjian Du and Tingting Li and Xinwei Wang and Liqiang Zhang and Zhengda Yang and Riyi Lin and Tanxiao Zhu},
title = {Molecular simulation on mechanism of thiophene hydrodesulfurization on surface of Ni2P},
journal = {Energy Exploration and Exploitation},
year = {2021},
volume = {39},
publisher = {SAGE},
month = {feb},
url = {https://doi.org/10.1177/0144598721994950},
number = {3},
pages = {975--992},
doi = {10.1177/0144598721994950}
}
Cite this
MLA
Copy
Du, Songjian, et al. “Molecular simulation on mechanism of thiophene hydrodesulfurization on surface of Ni2P.” Energy Exploration and Exploitation, vol. 39, no. 3, Feb. 2021, pp. 975-992. https://doi.org/10.1177/0144598721994950.