The influence of microwave electric field on the sulfur vacancy formation over MoS2 clusters and the corresponding properties: A DFT study

被引：10

作者：

Zhang, Qi ^{[1
]}

Shang, Hui ^{[1
]}

Zhang, Wenhui ^{[1
]}

Al-harahsheh, Mohammad ^{[2
]}

机构：

[1] China Univ Petr, State Key Lab Heavy Oil Proc, Beijing 102249, Peoples R China

[2] Jordan Univ Sci & Technol, Dept Chem Engn, Irbid 22110, Jordan

来源：

CHEMICAL ENGINEERING SCIENCE | 2021年 / 234卷

基金：

中国国家自然科学基金;

关键词：

Hydrodesulfurization; Microwave desulfurization; DFT; MoS2; Sulfur vacancy; SCANNING-TUNNELING-MICROSCOPY; DENSITY-FUNCTIONAL THEORY; THIOPHENE HYDRODESULFURIZATION; HYDROTREATING CATALYSTS; DEEP DESULFURIZATION; REACTION PATHWAY; EDGE; ADSORPTION; SITES; COMOS;

D O I：

10.1016/j.ces.2021.116441

中图分类号：

TQ [化学工业];

学科分类号：

0817 ;

摘要：

Deep hydrodesulfurization (HDS) is the key method for clean oil production to meet the strict environmental regulations. Density functional theory (DFT) was performed to provide theoretical insight into the influence of microwave electric field on the adsorption of H-2 molecular and sulfur vacancy formation on different edges of MoS2 nanocrystallite. The influence of the electric field on the structure and electrical properties of MoS2 nanocrystallites with sulfur vacancies was also theoretically analyzed. It was found that electric field in a specific direction enhances the adsorption of H-2 on the edge of MoS2 cluster. Its application also benefits the spontaneous formation of specific S vacancy on the S edge and increases the active site number of the cluster. The presented results would provide new insights into understanding the promotion mechanism of microwave on the HDS process. (C) 2021 Elsevier Ltd. All rights reserved.

引用

页数：15

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