Adsorption of gaseous analytes on the surface of metal doped X12 Y12 (X=B, Al, Be, Mg & Y=N,P,O)

Abstract

Gas sensing materials are widely explored recently owing to their versatile environmental and agriculture monitoring applications. Herein, efforts are being made to design such systems that are efficiently used for monitoring of toxic gases. In this line, X12Y12 (X=B, Mg and Y=N, P, O) nanocages are designed with late transition metals like Cu and Zn for monitoring of CO2, COCl2, NO2 and SO2 gases. Initially, decoration of X12Y12 nanocages is carried out with late transition metals (Cu and Zn). These systems exhibit good adsorption energy values. Then, adsorption of CO2, COCl2, NO2 and SO2 is carried out on bare and metal decorated systems. In all system, it is found that metals decorated systems offer favorable adsorption of analytes as compared to bare nanocages. Various electronic parameters like dipole moment, molecular electrostatic potential analysis, frontier molecular orbitals analysis, QNBO, global descriptor of reactivity and density of states are also performed in order to understand the unique interaction mechanism. Results of these analysis suggested that Zn and Cu decoration on B12P12, B12N12 and Mg12O12 significantly favors CO2, SO2, COCl2 and NO2 gases adsorption. In addition, maximum charge separation is also noted when CO2, COCl2, SO2 and NO2 are adsorbed on Zn-B12P12, Cu B12N12, Cu-Mg12O12 and Zn-Mg12O12 nanocages. Therefore, Zn, Cu decorated B12P12, Cu B12N12, Mg12O12 nanocages are considered as potential candidates for application in CO2, SO2, COCl2 and NO2 sensors.