Abstract
The formation of active sites in the molybdenum-zeolite catalyst for methane dehydroaromatization was studied by the density functional theory method. The interaction of MoO2(OH)2 particle with the Bronsted site, anionic site, and electron hole of the zeolite was studied. The mechanism governing the formation of mononuclear active sites was proposed. It was shown that the formation of the MoO2 mononuclear active site with participation of electron hole of the zeolite is thermodynamically possible and is accompanied by electron density transfer from zeolite oxygen atom to molybdenum atom.
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