MNDO theoretical study of ethanol decomposition process on SnO2 surfaces
Contribuinte(s) |
Universidade Estadual Paulista (UNESP) |
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Data(s) |
20/05/2014
20/05/2014
20/11/1995
|
Resumo |
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. |
Formato |
153-159 |
Identificador |
http://dx.doi.org/10.1016/0166-1280(95)04287-G Theochem-Journal of Molecular Structure. Amsterdam: Elsevier B.V., v. 357, n. 1-2, p. 153-159, 1995. 0166-1280 http://hdl.handle.net/11449/36675 10.1016/0166-1280(95)04287-G WOS:A1995TG35300018 |
Idioma(s) |
eng |
Publicador |
Elsevier B.V. |
Relação |
Theochem-Journal of Molecular Structure |
Direitos |
closedAccess |
Tipo |
info:eu-repo/semantics/article |