期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 14, 期 48, 页码 16588-16594出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c2cp42066j
关键词
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资金
- National Science and Technology Development Agency (NSTDA Chair Professor)
- National Science and Technology Development Agency (NANOTEC Center of Excellence)
- Thailand Research Fund (TRF)
- Kasetsart University Research and Development Institute (KURDI)
- Commission on Higher Education, Ministry of Education [the National Research University Project of Thailand (NRU)]
- Commission on Higher Education, Ministry of Education [National Center of Excellence for Petroleum, Petrochemical and Advanced Materials (NCE-PPAM)]
The direct conversion of methane and carbon dioxide to acetic acid is one of the most challenging research topics. Using the density functional theory (M06-L) the study reveals the catalytic activity of the Au(I)-ZSM-5 zeolite in this reaction. The Au(I)-ZSM-5 is represented by a 34T quantum cluster model. The activation of the C-H bond over the Au-ZSM-5 zeolite would readily take place via the homolytic sigma-bond activation with an energy barrier of 10.5 kcal mol(-1), and subsequent proton transfer from the Au cation to the zeolitic oxygen, yielding the stable methyl-gold complex adsorbed on the zeolite Bronsted acid. The conversion of CO2 on this bi-functional catalyst involves the Bronsted acid site playing a role in the protonation of CO2 and the methyl-gold complex acting as a methylating agent. The activation energy of 52.9 kcal mol(-1) is predicted.
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