Shape and Edge Sites Modifications of MoS2 Catalytic Nanoparticles Induced by Working Conditions: A Theoretical Study - Schweiger, Hannes; Raybaud, Pascal; Kresse, Georg; Toulhoat, Hervé (Journal of catalysis, 2002)
Keywords: Catalysis; Catalysts: preparations and properties; Chemistry; density functional theory (DFT); Exact sciences and technology; General and physical chemistry; hydrodesulfurization; molybdenum disulfide; morphology; MoS2 catalysts; scanning tunneling microscopy (STM); surface properties; Theory of reactions, general kinetics. Catalysis. Nomenclature, chemical documentation, computer chemistry; morphology; scanning tunneling microscopy (STM); MoS2 catalysts; molybdenum disulfide; density functional theory (DFT); hydrodesulfurization; surface properties; Molybdenum Sulfides; Nanoparticle; Transition metal Compounds; Theoretical study; Surface structure; Heterogeneous catalysis; Scanning tunneling microscopy; Density functional; Simulation; Morphology; Surface properties; Catalytic site; Hydrodesulfurization