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Despite the intense research efforts directed toward understanding the microscopic mechanism of hydrodesulfurization reactions on transition-metal–sulfide catalysts, the nature of active sites remains an open question. Industrial catalysts are mostly based on supported highly dispersed MoS 2 . There is a general agreement that the active centers are coordinatively unsaturated sites at the...
Ab-initio investigations of the structural and electronic properties of the clean MoS 2 (010) edge-surface are presented. It is shown that the bulk-terminated surface remains stable in vacuum up to temperatures of T ~ 700 K, with only modest relaxations of the surface atoms. In contrast to the semiconducting bulk, the (010) surface shows a finite density of states at the Fermi level. On the...
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