Rational design of zeolite catalysts for methanol conversion from descriptor-based first principles

• 作 者: Chuanming Wang Rasmus Y. Brogaard Felix Studt Jens K. Norskov Yangdong Wang Zaiku Xie
• 机 构: Shanghai Research Institute of Petrochemical Technology,SINOPEC,Shanghai,201208,China;SUNCAT Center
• 出 处: 第十七届全国催化学术会议
• 发表日期: 2014年1期
• 关键词: Methanol-to-olefins conversion density functional theory rational design zeolite

Methanol-to-olefins (MTO) conversion is one of the important processes in coal chemical industry.By extensive density functional theory calculations,we have proved that the MTO conversion proceeds through a dual-cycle mechanism,in which alkyl chains are produced via methylation from hydrocarbon pool species and then eliminated/cracked into light olefins [1,2].