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.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry