MNDO theoretical study of ethanol decomposition process on SnO2 surfaces
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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.
How to cite this document
Antunes, SRM et al. MNDO theoretical study of ethanol decomposition process on SnO2 surfaces. Theochem-Journal of Molecular Structure. Amsterdam: Elsevier B.V., v. 357, n. 1-2, p. 153-159, 1995. Available at: <http://hdl.handle.net/11449/36675>.