MNDO theoretical study of ethanol decomposition process on SnO2 surfaces
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Elsevier B.V.
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An MNDO study has been carried out to analyze the decomposition process of the ethanol molecule on a SnO2 surface. A (SnO2)(7) (110) model has been selected to represent the surface. The decomposition process has been monitored by selection of a hydrogen-alpha-carbon distance of the ethanol molecule as reaction coordinate, This minimum energy pro file shows a maximum of 186 kJ mol(-1), and in the transition state there is a transfer of hydrogen-alpha-carbon to the SnO2 surface. There is also the interaction between the alcohol hydroxyls and the two oxygens of the oxide.
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Theochem-Journal of Molecular Structure. Amsterdam: Elsevier B.V., v. 357, n. 1-2, p. 153-159, 1995.
