Carbon Dioxide Adsorption by a Zinc-Doped Nanocage: DFT-Based Computational Assessment of Gas Pollution Detection and Removal

The high level of carbon dioxide (CO2) greenhouse gas exhaustion to nature could make it a serious pollutant with negative impacts on human and environmental health safety. In this regard, the current work was performed to run computational assessments on employing zinc (Zn)-doped nanocage (C19Zn) for adsorbing the CO2 gaseous substance to approach the detection and removal goals. Accordingly, geometries of the model systems were optimized using density functional theory (DFT) calculations to obtain the minimized energy structures besides evaluating their energy features. The obtained features approved the formation of interacting bimolecular CO2@C19Zn complex of quantum theory of atoms in molecules (QTAIM) analysis, and the evaluated strength indicated the existence of a physical O…Zn interaction for the formation of such a complex system. Moreover, the evaluated electronic molecular orbital features indicated the possibility of detection function for the investigated system. The obtained results of this work revealed that the formation of the CO2@C19Zn complex model could be supposed to conduct two functions of detection and removal of CO2 by the investigated C19Zn nanocage for approaching the issues of dealing with greenhouse pollutants.