LAUSR

Abstract The adsorption behavior of sulfide over catalyst is the key to determine the desulfurization efficiency and its proceeding route. Molecular dynamics and density functional theory calculations were performed to provide theoretical insight into the effect of microwave electric field on the adsorption of thiophene over different MoS2 nanocrystallites, and investigate the electronic distribution. The adsorption position and configuration were significantly affected by microwave field, and the polarities of thiophene molecule and MoS2 were strengthened, which is beneficial to the cleavage of the thiophene C–S bond. Mo atoms lose charge in a large area and have a strong electrophilic effect after the generation of S vacancy, inducing S component adsorption on active sites. The hydrodesulfurization (HDS) selectivity is modified by affecting the priority of potential adsorption. Thiophene favors to η5 adsorption over multilayer dispersed MoS2 clusters under microwave field, inducing the HDS reactions to proceed along the hydrogenation route.