太原理工大学学报2018，Vol.49Issue(2)：217-223,7.DOI:10.16355/j.cnki.issn1007-9432tyut.2018.02.007
Ga-ZSM-5催化MTO生成初始烯烃反应机理研究
DFT Investigation on the Formation of Initial Olefins Catalyzed by Ga-ZSM-5
摘要
Abstract
DFT-GGA was applied to study the mechanisms of the formation of the first C—C bond and the initial olefins over Ga-ZSM-5 in the MTO process.We determined the stable config-urations of reactants,intermediates,and products as well as the corresponding activation barriers and reaction energy of the numerous reactions involved in such a process.Here,two different kinds of mechanisms were proposed for the formation of dimethyl ether,one involving an associa-tive interaction and another occurring via a dissociative pathway.A critical intermediate of the methoxymethyl cation was theoretically verified.Furthermore,1,2-dimethoxyethane is the first intermediates containing a C—C bond and ethene is the first alkene product in the MTO process.关键词
DFT/甲醇制烯烃/Ga-ZSM-5/甲氧基甲基阳离子/乙烯Key words
DFT/Methanol-to-olefins conversion/Ga-ZSM-5/Methoxymethyl cation/ethene分类
化学化工引用本文复制引用
李强,任瑞鹏..Ga-ZSM-5催化MTO生成初始烯烃反应机理研究[J].太原理工大学学报,2018,49(2):217-223,7.基金项目
国家自然科学基金资助项目(21406154) （21406154）
太原理工大学校青年基金资助项目(2013T092) （2013T092）
