The structure of active sites in a molybdenum/zeolite catalyst for methane dehydroaromatization: a DFT study

Abstract

Mononuclear active sites in molybdenum-zeolite catalysts for methane dehydroaromatization were studied within the framework of the density functional theory (DFT). The optimized structures of mononuclear sites in molybdenum oxide, molybdenum oxycarbide, and molybdenum carbide were obtained. A mechanism of carbidization i.e., formation of molybdenum oxycarbide and molybdenum carbide from molybdenum oxide was proposed. Carbidization using three (radical, cationic, and anionic) structures of mononuclear active sites was studied. It was found that the anionic structure provides the best conditions for methane activation on the mononuclear active site.