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

被引：5

作者：

Pipornpong, Waranyu ^{[1
]}

Phunnarungsi, Supho ^{[1
]}

Ruangpornvisuti, Vithaya ^{[1
]}

机构：

[1] Chulalongkom Univ, Fac Sci, Dept Chem, Bangkok 10330, Thailand

来源：

MATERIALS CHEMISTRY AND PHYSICS | 2018年 / 217卷

关键词：

Sc-and non-doped ZnO sodalite like cage; Small gases adsorption; DFT; NBO charge; EFFECTIVE CORE POTENTIALS; MOLECULAR CALCULATIONS; TEMPERATURE; CLUSTERS; SENSORS; METAL;

D O I：

10.1016/j.matchemphys.2018.06.051

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

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.

引用

页码：63 / 73

页数：11