TY - JOUR
T1 - Ethanol oxidation reactions catalyzed by water molecules
T2 - CH3CH2H + nH2O → CH3CHO + H2 + nH2O (n = 0,1,2)
AU - Takahashi, H.
AU - Hisaoka, S.
AU - Nitta, T.
PY - 2002/9/2
Y1 - 2002/9/2
N2 - 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.
AB - 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.
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U2 - 10.1016/S0009-2614(02)01142-9
DO - 10.1016/S0009-2614(02)01142-9
M3 - Article
AN - SCOPUS:0037008901
SN - 0009-2614
VL - 363
SP - 80
EP - 86
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-2
ER -