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BIBTEX RIS

MNDO theoretical study of ethanol decomposition process on SnO2 surfaces

1995; Elsevier BV; Volume: 357; Issue: 1-2 Linguagem: Inglês

10.1016/0166-1280(95)04287-g

ISSN

1872-7999

Autores

S.R.M. Antunes, José Santos, Augusto Celso Antunes, E. Longo, J.A. Varela,

Tópico(s)

Analytical Chemistry and Sensors

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-α-carbon distance of the ethanol molecule as reaction coordinate. This minimum energy profile shows a maximum of 186 kJ mol-1, and in the transition state there is a transfer of hydrogen-α-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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