DFT insights into the hydrodesulfurization mechanisms of different sulfur-containing compounds over CoMoS active phase: Effect of the brim and CUS sites
Peng Zheng, Chengkun Xiao, Zhengkai Cao, Yu Shi, Gang Wang, Aijun Duan, Chunming Xu
Topics & Concepts
DibenzothiopheneBenzothiopheneThiopheneHydrodesulfurizationChemistrySulfurDensity functional theoryActive siteFlue-gas desulfurizationReaction mechanismCatalysisComputational chemistryOrganic chemistryCatalysis and Hydrodesulfurization StudiesNanomaterials for catalytic reactionsAsymmetric Hydrogenation and Catalysis