Conversion of ethanol to acetone & other produces using nano-sensor SnO₂(110): Ab initio DFT

Leila Mahdavian

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DOI: 10.4236/ns.2011.36065                

Abstract

The material considered in this study, SnO₂ (110), has a widespread use as gas sensor and oxygen vacancies are known to act as active catalytic sites for the adsorption of small mo-lecules. In the following calculations crystal line SnO₂ nano-crystal have been considered. The grains lattice, which has the rutile structure of the bulk material, includes oxygen vacancies and depositing a gaseous molecule, either ethanol, above an atom on the grain surface, generates the adsorbed system. The conduc-tance has a functional relationship with the structure and the distance molecule of the na-no- crystal and its dependence on these quanti-ties parallels the one of the binding energy. The calculations have quantum mechanical detail and are based on a semi-empirical (MNDO me-thod), which is applied to the evaluation of both the electronic structure and of the conductance. We study the structural, total energy, thermo-dynamic and conductive properties of absorp-tion C₂H₅OH on nano-crystal, which convert to acetaldehyde and acetone.

Keywords

Ethanol; Gas Sensor; SnO₂ (110); Electrical Resistance; Semi-Empirical (MNDO).

Conflicts of Interest

The authors declare no conflicts of interest.

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