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Density Functional Theory Calculations of the Dissociation of H[2] on (100) 2H-MoS[2] Surfaces: A Key Step in the Hydroprocessing of Crude Oil
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Todorova, Teodora; Alexiev, Valentin; Weber, Thomas – Bulletin of Science, Technology and Society, 2006
Hydrogen activation on the (100) surface of MoS[2] structures was investigated by means of density functional theory calculations. Linear and quadratic synchronous transit methods with a conjugate gradient refinement of the saddle point were used to localize transition states. The calculations include heterolytic and homolytic dissociation of…
Descriptors: Scientific Concepts, Chemistry, Geology, Computation