Confinement effects in methanol to olefins catalysed by zeolites： A computational review

作     者：German Sastre 

作者机构：Instituto de Tecnologia Quimica U.P.V.-C.S.I.C Universidad Politecnica de Valencia Avenida Los Naranjos s/n 46022 Valencia Spain 

出 版 物：《Frontiers of Chemical Science and Engineering》 (化学科学与工程前沿（英文版）)

年 卷 期：2016年第10卷第1期

页      面：76-89页

核心收录：

学科分类：081702[工学-化学工艺] 08[工学] 0817[工学-化学工程与技术] 

基　　金：the framework of a collaboration with professors Michel Waroquier, Veronique Van Speybroeck and Karen Hemelsoet the provision of funding through the excellence programme 'Severo Ochoa' 

主　　题：small pore zeolites SAPOs methanol-to-olefins hydrocarbon pool mechanism alkylation of poly-methylbenzenes 

摘      要：Small pore zeolites, containing 8-rings as the largest, are widely employed as catalysts in the process of methanol-to-olefins （MTO）. Reactants and products dif- fuse with constraints through 8-rings and this is one of the reaction bottlenecks related to zeolite micropore topology. Small pore zeolites and silicon-aluminophosphates （SAPOs） containing cavities, where olefins are mainly formed through the hydrocarbon pool （HP） mechanism, are frequently tested for MTO. Shape selectivity of transition states within the side-chain methylation will be reviewed as this is one of the controlling steps of the MTO process, with particular attention to the role of hexam- ethylbenzene （HMB） and heptamethylbenzenium cation （HeptaMB~）, which are the most tipically detected reaction intermediates, common to the paring and side-chain routes within the HP mechanism. The relative stability of these and other species will be reviewed in terms of confinement effects in different cage-based zeolites. The role of the different alkylating agents, methanol, dimethyl ether （DME）, and surface methoxy species （SMS） will also be reviewed from the computational viewpoint.