Molecular simulation on mechanism of thiophene hydrodesulfurization on surface of Ni2P

Songjian Du,Zhengda Yang,Riyi Lin,Tingting Li,Tanxiao Zhu,Liqiang Zhang,Xinwei Wang

doi:10.1177/0144598721994950

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.

Highlights

With the increasing demand for oil resources, thin oil field exploitation of China has entered the late stage of development, and the production of thin oil is becoming increasingly scarce
The hydrothermal cracking reaction that occurs in the process of steam injection recovery of heavy oil can crack a part of the polymer components to produce light oil and improve the quality and reduce the viscosity, which has attracted the attention of researchers
In order to achieve the effect of deep desulfurization of heavy oil (Angelici, 2006), it is necessary to reduce the steric hindrance effect of some sulfur-containing compounds by hydrogenation reaction, but the traditional catalyst has poor catalytic effect and weak hydrogenation ability, so it is difficult to achieve the effect of deep desulfurization (Sun and Prins, 2008)

Summary

Introduction

With the increasing demand for oil resources, thin oil field exploitation of China has entered the late stage of development, and the production of thin oil is becoming increasingly scarce. The elementary reaction of heavy oil model molecules on catalyst surface HDS was studied theoretically at the atomic by combining the quantum chemistry method in computer simulation technology. The most likely reaction path for thiophene hydrodesulfurization on the Ni2P (001) surface was determined by calculating the structural parameters, adsorption energy and activation energy of the adsorption system.

Results

Conclusion