The combined DFT and microkinetics methods to investigate the favorite sulfur vacancies of Co(Ni)MoS2 catalysts for maximizing HDS/HYDO selectivity
Meng Zheng, Liang Zhao, Liyuan Cao, Jinsen Gao, Chunming Xu
Topics & Concepts
ThiopheneHydrodesulfurizationSulfurCatalysisVacancy defectAdsorptionOlefin fiberDensity functional theorySelectivityDopingChemistryInorganic chemistryFlue-gas desulfurizationHexeneMaterials scienceComputational chemistryPhotochemistryPhysical chemistryOrganic chemistryCrystallographyEthyleneOptoelectronicsCatalysis and Hydrodesulfurization StudiesNanomaterials for catalytic reactionsElectrocatalysts for Energy Conversion