Modeling of Ca12O12, Mg12O12, and Al12N12 nanostructured materials as sensors for phosgene (Cl2CO)

Abstract

The utilization of 3D nano-materials as sensors and detectors for several systems is continuously being exploited, moreover, the detection limit by already existing devices is still below the hallmark of 100% efficiency. Hence the efficacy of Al12N12, Ca12O12, and Mg12O12-nanostructured materials is exploited in this study for the efficient detection of phosgene. Density functional theory (DFT) approach has been utilized to arrive at the various conclusions and to ascertain the adsorption and sensing attributes of the studied nano-materials. The PBE0, ωB97XD, and M06–2X functionals at the 6–311 + +G(d,p) basis set were utilized for the computations of various molecular properties. In all cases, the Ca12O12 nanostructured material emerged as the most suitable surface for the efficient detection of phosgene, this was confirmed by its molecular electronic properties (energy gap), adsorption energy and other topological investigation. This conclusive scientific report was due to stronger adsorptions observed in C2 complex with adsorption energies − 4.7937 and − 4.5378 kcal/mol in PBE0 and ωB97X-D respectively. Also, relatively least energy gap, chemical hardness and electron potential values of 2.0104, 1.0052 and 6.4978 eV in C2 complex, indicating lowest stability and greatest reactivity and conductivity. This result indicates that the adsorption energy values were lesser using ωB97X-D than using PBE0 functional. Therefore, Ca12O12 surface is a better sensor than Al12N12 and Mg12O12 surfaces for phosgene gas adsorption.