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Catalytic Role of H2O Molecules in Oxidation of CH3OH in Water

School of International Liberal Studies, Waseda University, 1-6-1 Nishiwaseda, Shinjuku-ku, Tokyo 169-8050, Japan
Catalysts 2018, 8(4), 157; https://doi.org/10.3390/catal8040157
Received: 22 March 2018 / Revised: 7 April 2018 / Accepted: 10 April 2018 / Published: 12 April 2018
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Abstract

We have examined the catalytic role of H2O molecules in the oxidation of CH3OH in water by quantum chemical simulations. A CH3OH is decomposed into molecules, a formaldehyde and an H2, in water, while it is converted into radicals in a gas phase reaction at a high temperature. H2O molecules located near a CH3OH form a first hydration shell and act as catalyst for the oxidation of CH3OH in water. The oxidation process of a CH3OH in water begins when a proton is delivered to a neighbor H2O molecule from a hydroxyl of a CH3OH. The H2O molecule transfers an extra proton to a second H2O molecule, a proton of which is combined with a proton detached from the methyl of the CH3OH, forming an H2. The energy barrier to decompose a CH3OH is significantly reduced by the catalyst of H2O molecules in water. A cluster of H2O molecules arise in water as an enclosed chain of hydrogen bonds between H2O molecules. A proton is transferred with less energy between H2O molecules within a cluster of H2O molecules. A cluster of five H2O molecules further reduces the energy barrier. The calculated oxidation rate of CH3OH with the transition state theory agrees well with that determined by experiments. View Full-Text
Keywords: methanol; oxidation; reaction rate; water; quantum chemical simulation methanol; oxidation; reaction rate; water; quantum chemical simulation
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Inaba, S. Catalytic Role of H2O Molecules in Oxidation of CH3OH in Water. Catalysts 2018, 8, 157.

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