A theoretical study of catalytic hydration reactions of ethylene

✍ Scribed by Yoshinao Nakagawa; Nobuo Tajima; Kimihiko Hirao

• Publisher: John Wiley and Sons
• Year: 2000
• Tongue: English
• Weight: 233 KB
• Volume: 21
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/1096-987x(20001115)21:14<1292::aid-jcc8>3.0.co;2-5

✦ Synopsis

The hydration reaction of ethylene, C 2 H 4 + H 2 O → C 2 H 5 OH, catalyzed by oxoacids (H 3 PO 4 , H 2 SO 4 , and HClO 4 ) and metal cations (B 3+ , Al 3+ , Sc 3+ , Ga 3+ , La 3+ , Be 2+ , Mg 2+ , Ca 2+ , Zn 2+ , and Sr 2+ ) are studied systematically by density functional theory with a BLYP functional. The reaction profiles of the main reaction and some side reactions, such as ester formation, dimerization of ethylene, and dehydrogenation of ethanol, have been determined with a variety of catalysts. In each case, the intermediate states, the transition states, and their energetics are calculated. Metal cations react more efficiently for the main reaction than oxoacids, but they also make the dehydrogenation reaction active. While the dimerization reaction is strongly affected by the acidity of the catalyst, both the acidity and basicity of the catalyst are important for the dehydrogenation reaction. Efficient formation of ethanol from ethylene over a catalyst is suggested.