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摘要
Based on density functional theory calculation with periodic boundary conditions, the possibility of the direct coupling of methanol into ethene by oxonium ylide mechanism was investigated. The calculated results indicate that the energy barriers for the formation of dimethyl ether and trimethyl oxonium ion inside HSAPO-34 zeolite are 1.68 and 0.93 eV, respectively. The suggested intermediate oxonium ylide is very unstable and the energy barriers for the formation of C-C bond are over 3.0 eV by concerted pathway. It is thus concluded that the methanol to olefin reaction cannot follow the oxonium ylide mechanism.
- 出版日期2010-1
- 单位中国石油化工股份有限公司上海石油化工研究院
