Ethanol oxidation reactions catalyzed by water molecules: CH3CH2OH+nH2O→CH3CHO+H2+nH2O (n=0,1,2)

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.