Ethanol oxidation reactions catalyzed by water molecules: CH3CH2H + nH2O → CH3CHO + H2 + nH2O (n = 0,1,2)

H. Takahashi, S. Hisaoka, T. Nitta

Research output: Contribution to journalArticle

50 Citations (Scopus)

Abstract

Ab initio density functional theory calculations have been performed to investigate the catalytic role of water molecules in the oxidation reaction of ethanol: CH3CH2OH + nH2O → CH3CHO + H2 + nH2O (n = 0, 1, 2). The results show that the potential energy barrier for the reaction is 88.0 kcal/mol in case of n = 0, while it is reduced by ∼34 kcal/mol when two water molecules are involved (n = 2) in the reaction. As a result, the rate constant increases to 3.31 × 10-4 s-1, which shows a significant catalytic role of water molecules in the ethanol oxidation reactions.

Original languageEnglish
Pages (from-to)80-86
Number of pages7
JournalChemical Physics Letters
Volume363
Issue number1-2
DOIs
Publication statusPublished - 2002 Sep 2

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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