Exploring the potential of ZnSe nanocage as a promising tool for CO2 and SO2 sensing: A computational study

Abstract

This research delves into the potential of ZnSe nanocages in the detection of CO2and SO2gases, exhibiting high sensitivity and selectivity. The study involves an investigation of interaction energy, non-covalent interaction (NCI), natural bond orbital (NBO), frontier molecular orbital (FMO), and quantum theory of atoms in molecules (QTAIM) to gain a better understanding of the interaction between CO2and SO2gases and the ZnSe nanocage. The research results demonstrate that the interaction energies support the feasibility of using ZnSe nanocage for sensing CO2and SO2gases with high sensitivity and selectivity. Furthermore, % sensitivity and %EaH-L(average energy gap change) were computed quantitatively. The interaction energy value of −149.8 kcal/mol indicates that the adsorption energy of ZnSe nanocage towards CO2gas is stronger. This theoretical work is expected to aid experimentalists in the Development of new sensors based on ZnSe nanocage for detecting harmful gases.