Catalytic conversion of ethanol to 1,3-butadiene on MgO: A comprehensive mechanism elucidation using DFT calculations

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• 作者：William E. Taifan^a ; Tomá ; &scaron ; Bučko^b ; ^c ; Jonas Baltrusaitis^a ; ^{job314@lehigh.edu}
• 关键词：Ethanol ; 1 ; 3-Butadiene ; DFT ; MgO catalyst
• 刊名：Journal of Catalysis
• 出版年：2017
• 出版时间：February 2017
• 年：2017
• 卷：346
• 期：Complete
• 页码：78-91
• 全文大小：3432 K
• 卷排序：346

文摘

Density Functional Theory calculations of ethanol to form 1,3-butadiene were performed. Undoped MgO was used as a model catalyst with Mg3c active site. Aldol condensation, Prins condensation and 1-ethoxyethanol pathways explored. Aldol condensation was found a viable route from free energy calculations at 723 K.