TITLE:
Conversion of ethanol to acetone & other produces using nano-sensor SnO2(110): Ab initio DFT
AUTHORS:
Leila Mahdavian
KEYWORDS:
Ethanol; Gas Sensor; SnO2 (110); Electrical Resistance; Semi-Empirical (MNDO).
JOURNAL NAME:
Natural Science,
Vol.3 No.6,
June
22,
2011
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.