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Tao Wang

About CO and H2 activation mechanisms on Fe and Mo2C catalysts on the basis of density : functional theory computation and Ab initio atomistic thermodynamics

Universität Rostock, 2015

Abstract: This thesis mainly focuses on theoretical investigations of CO and H2 activation on the surfaces of iron and molybdenum carbide (Mo2C) catalysts, which have been used in Fischer-Tropsch synthesis and alcohol synthesis. On the iron surfaces, H2 adsorption is dissociative while CO adsorption states are coverage dependent. For the Mo2C catalysts, the stabilities and compositions of the surfaces are found to be highly dependent on the carburization conditions. Such differences in surface structures result in their distinct CO and H2 activation activities.

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