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
Online-Zugang:	Volltext
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