Mahtab Gharibi - Process Research Group, Petrochemical Research and Technology Company, National Petrochemical Company, No. ۲۷, Sarv Alley, Shirazi-south, Mollasadra, P.O. Box ۱۴۳۵۸۸۴۷۱۱, Tehran, Iran
Maryam S. Motalebipour - Process Research Group, Petrochemical Research and Technology Company, National Petrochemical Company, No. ۲۷, Sarv Alley, Shirazi-south, Mollasadra, P.O. Box ۱۴۳۵۸۸۴۷۱۱, Tehran, Iran

The present work tries to show that the quantum mechanics and ab initio calculations can be used as a virtual chemistry lab for studying reactions at surfaces and is divided into three parts. In the first part, the ab initio geometry optimization of cubic BaTiO3 perovskite structure as a catalyst for oxidative coupling of methane (OCM) reaction by using hybrid DFT (B3PW, B3LYP) is described. The optimized properties and effective Mulliken chargesof Ba+2, Ti+4 and O-2 for bulk BaTiO3 catalyst are compared with those available from experimental or theoretical data. Then the catalytic cycle responsible for coupling of methaneover the catalyst is shown. This mechanism is more consistent with Ito-Lunsford mechanism on Li/MgO oxide catalyst proposed earlier.

Oxidative Coupling of Methane (OCM), DFT, Catalytic Reactions, Perovskite