Study with density functional theory method on methane C–H bond activation on the MoO2/HZSM-5 active center

Density functional theory is used to describe the reaction profile for methane activation on the MoO2/HZSM-5 active center. The physisorbed state of methane on the Mo center and the transition state structure of C–H bond dissociation were obtained, and the barrier energy was calculated. The local and nonlocal density functional activation barriers were 91 and 158 kJ/mol, respectively. In the dissociative state the methyl moiety was connected to molybdenum, and the dissociated hydrogen combined with the extraframework oxygen to form a hydroxyl group. The mechanism of methane activation on the MoO2/HZSM-5 active center is discussed.