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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...
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