The Electronic Structure and Catalytic Properties of Molybdenum Sulfides in the Coal Hydrogenation Process
Comparative analysis of the electronic structure of molybdenum sulfides and their catalytic activity in hydrogenation reactions was performed from the results of Hartree--Fock ab initio quantum-chemical calculations using the STO 3-21G* and 6-311G basis sets with geometry optimization. The model reactions of hydrogenation of aromatic and saturated hydrocarbons with hydrogen and hydrogen sulfide were studied. It was shown that the hydrogenation reactions of aromatic hydrocarbons with hydrogen sulfide must occur at a higher rate (with lower activation energy) as compared to those with molecular hydrogen