DFT investigation on adsorption of di-, tri- and tetra-atomic gases on Sc-doped ZnO sodalite like cage for gas sensing purpose

Structure optimizations for adsorption configurations of di-, tri- and polyatomic gases on Sc-doped ZnO sodalite like cage (Sc-ZnOSL) were carried out using the DFT/B3LYP/GEN method. Energetics, enthalpies and Gibbs free energies of gas adsorptions were obtained. Adsorption of SO2 on the Sc-ZnOSL was found to be the most energetically preferred configuration. Since, energy gaps for the Sc-ZnOSL and its adsorption-state structures were analyzed as a function of electric conductivity, it was found that the largest decrease of energy gap was taken placed after bridge-structured adsorption of N2O on the Sc-ZnOSL. The suggestion is that Sc-ZnOSL may be developed for N2O and SO(2)sensing material.