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

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.

Automated summary

The study utilized Density Functional Theory to investigate the impact of microwave electric field on the adsorption of H-2 molecules and the formation of sulfur vacancies on MoS2 nanocrystallites. The results indicated that the electric field can enhance the adsorption of H-2 on the edge of MoS2 clusters, promoting the formation of sulfur vacancies.