Conversion of ethanol to acetone & other produces using nano-sensor SnO<sub>2</sub>(110): Ab initio DFT

Abstract

The material considered in this study, SnO 2 (110), has a widespread use as gas sensor and oxygen vacancies are known to act as active catalytic sites for the adsorption of small molecules. In the following calculations crystal line SnO 2 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 conductance has a functional relationship with the structure and the distance molecule of the nano-crystal and its dependence on these quantities parallels the one of the binding energy. The calculations have quantum mechanical detail and are based on a semi-empirical (MNDO method), which is applied to the evaluation of both the electronic structure and of the conductance. We study the structural, total energy, thermodynamic and conductive properties of absorption C 2 H 5 OH on nano-crystal, which convert to acetaldehyde and acetone.