A Theoretical Study of Catalytic Hydration Reactions of Ethylene

Yoshinao Nakagawa, Nobuo Tajima, Kimihiko Hirao

Research output: Contribution to journalArticlepeer-review

11 Citations (Scopus)

Abstract

The hydration reaction of ethylene, C2H4 + H2O → C2H5OH, catalyzed by oxoacids (H3PO4, H2SO4, and HClO4) and metal cations (B3+, Al3+, Sc3+, Ga3+, La3+, Be2+, Mg2+, Ca2+, Zn2+, and Sr2+) 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.

Original languageEnglish
Pages (from-to)1292-1304
Number of pages13
JournalJournal of Computational Chemistry
Volume21
Issue number14
DOIs
Publication statusPublished - 2000 Nov 25
Externally publishedYes

Keywords

  • Acidic and basic effect
  • Dehydrogenation
  • Dimerization
  • Hydration of ethylene
  • Metal cation catalyst
  • Oxoacid catalyst

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

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