Detection of Carbon, Sulfur, and Nitrogen Dioxide Pollutants with a 2D Ca₁₂O₁₂Nanostructured Material

In recent times, nanomaterials have been applied for the detection and sensing of toxic gases in the environment owing to their large surface-to-volume ratio and efficiency. CO2 is a toxic gas that is associated with causing global warming, while SO2 and NO2 are also characterized as nonbenign gases in the sense that when inhaled, they increase the rate of respiratory infections. Therefore, there is an explicit reason to develop efficient nanosensors for monitoring and sensing of these gases in the environment. Herein, we performed quantum chemical simulation on a Ca12O12 nanocage as an efficient nanosensor for sensing and monitoring of these gases (CO2, SO2, NO2) by employing high-level density functional theory modeling at the B3LYP-GD3(BJ)/6-311+G(d,p) level of theory. The results obtained from our studies revealed that the adsorption of CO2 and SO2 on the Ca12O12 nanocage with adsorption energies of -2.01 and -5.85 eV, respectively, is chemisorption in nature, while that of NO2 possessing an adsorption energy of -0.69 eV is related to physisorption. Moreover, frontier molecular orbital (FMO), global reactivity descriptors, and noncovalent interaction (NCI) analysis revealed that the adsorption of CO2 and SO2 on the Ca12O12 nanocage is stable adsorption, while that of NO2 is unstable adsorption. Thus, we can infer that the Ca12O12 nanocage is more efficient as a nanosensor in sensing CO2 and SO2 gases than in sensing NO2 gas.