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گواهی نمایه سازی مقاله First Principle Investigations of Bulk Properties and Catalytic Reactions for Cubic Perovskite Catalyst on OCM High Temperature Process

عنوان مقاله: First Principle Investigations of Bulk Properties and Catalytic Reactions for Cubic Perovskite Catalyst on OCM High Temperature Process
شناسه (COI) مقاله: ICHEC07_304
منتشر شده در هفتمین کنگره ملی مهندسی شیمی در سال ۱۳۹۰
مشخصات نویسندگان مقاله:

Mahtab Gharibi - Process Research Group, Petrochemical Research and Technology Company, National Petrochemical Company, No. 27, Sarv Alley, Shirazi-south, Mollasadra, P.O. Box 1435884711, Tehran, Iran
Maryam S. Motalebipour - Process Research Group, Petrochemical Research and Technology Company, National Petrochemical Company, No. 27, Sarv Alley, Shirazi-south, Mollasadra, P.O. Box 1435884711, Tehran, Iran

خلاصه مقاله:
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.

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

صفحه اختصاصی مقاله و دریافت فایل کامل: https://www.civilica.com/Paper-ICHEC07-ICHEC07_304.html