Transition State interaction between Tin-Dioxide and Water using the Density Functional Theory (DFT)

Abstract

     Tin dioxide Sn10O16 clusters reaction with water H2O is examined utilizing the transition state method and Density Functional Theory (DFT) with (B3LYP) level and two basis set SDD for heavy atoms such as (Sn) and 6-311G** for light atoms, such as (O, H). Gaussian 09W program is used to calculate electronic properties like (HOMO, LUMO) levels, energy gap, density of state. Spectroscopic properties, such as IR and Raman in addition, the thermodynamic features, such as Gibbs free energy, enthalpy, and entropy. In order to study reaction and activation, Gaussian View 05 is used for geometrical structure optimization. It was found that an increase in conductivity results from a decrease in the energy gap of tin dioxide in water. The Gibbs free energy of the interaction of tin dioxide with water is positive which indicates that the reaction is endergonic, and the process of reaction could be photocatalysis with a photon energy of 3.7 eV.