Understanding Zeolites Catalyzed Methanol-to-Olefins Conversion from Theoretical Calculations  

作　　者：Chuanming Wang Yangdong Wang Zaiku Xie 

机构地区：[1]State Key Laboratory of Green Chemical Engineering and Industrial Catalysis, SINOPEC Shanghai Research Institute of Petrochemical Technology,Shanghai 20120B, Ch{na

出　　处：《Chinese Journal of Chemistry》2018年第5期381-386,共6页中国化学（英文版）

摘　　要：Zeolites catalyzed methanol-to-olefins （MTO） conversion provides an alternative process to produce light olefins such as ethene and propene from nonpetroleum resources. Despite of successful industrialization of the MTO process, its detailed reaction mechanism is not yet well understood. Here we summarize our work on the hydrocarbon pool reaction mechanism based on theoretical calculations. We proposed that the olefins themselves are likely to be the dominating hydrocarbon pool species, and the distribution of cracking precursors and diffusion constraints affect the selectivity. The similarities between aromatic-based and olefin-based cycles are highlighted.Zeolites catalyzed methanol-to-olefins （MTO） conversion provides an alternative process to produce light olefins such as ethene and propene from nonpetroleum resources. Despite of successful industrialization of the MTO process, its detailed reaction mechanism is not yet well understood. Here we summarize our work on the hydrocarbon pool reaction mechanism based on theoretical calculations. We proposed that the olefins themselves are likely to be the dominating hydrocarbon pool species, and the distribution of cracking precursors and diffusion constraints affect the selectivity. The similarities between aromatic-based and olefin-based cycles are highlighted.

关 键 词：zeolite catalysis methanol-to-olefins conversion hydrocarbon pool mechanism computational catalysis density functional theory 

分 类 号：TQ424.25[化学工程] O643.36[理学—物理化学]