MNDO theoretical study of ethanol decomposition process on SnO2 surfaces

dc.contributorUniversidade Federal de São Carlos (UFSCar)
dc.contributorUniversidade Estadual Paulista (Unesp)
dc.date.accessioned2014-05-20T15:26:31Z
dc.date.accessioned2022-10-05T16:38:28Z
dc.date.available2014-05-20T15:26:31Z
dc.date.available2022-10-05T16:38:28Z
dc.date.created2014-05-20T15:26:31Z
dc.date.issued1995-11-20
dc.identifierTheochem-Journal of Molecular Structure. Amsterdam: Elsevier B.V., v. 357, n. 1-2, p. 153-159, 1995.
dc.identifier0166-1280
dc.identifierhttp://hdl.handle.net/11449/36675
dc.identifier10.1016/0166-1280(95)04287-G
dc.identifierWOS:A1995TG35300018
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/3908363
dc.description.abstractAn 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.
dc.languageeng
dc.publisherElsevier B.V.
dc.relationTheochem-Journal of Molecular Structure
dc.rightsAcesso restrito
dc.sourceWeb of Science
dc.titleMNDO theoretical study of ethanol decomposition process on SnO2 surfaces
dc.typeArtigo


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