Abstract
Chemisorption of pyridine on a partially hydrogenated surface of MoS 2 was modelled by the interaction of a pyridine molecule with a Mo 3S 8H 2 cluster. Calculation of total energies, bond orders, diatomic energies, charge transferences and interatomic orbital overlaps was performed by the CNDO/UHF method. Results show a net charge transfer from the pyridine molecule to the Mo adsorption center. The interaction of π-adsorbed pyridine with chemisorbed hydrogen bridged on MoMo positions leads to a partial hydrogenation of the nitrogen compound. A mechanism of pyridine hydrogenation is proposed based on the fact that Mo adsorption centers (vacancies) are pivotal for hydrogen atoms transfer. These results suggest a regioselective hydrogenation.
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