Adsorption mechanism of graphene-like ZnO monolayer towards CO2 molecules: Enhanced CO2 capture

This work aims to efficiently capture CO on two-dimensional (2D) nanostructures for effective cleaning of our atmosphere and purification of exhausts coming from fuel engines. Here, we have performed extensive first principles calculations based on density functional theory (DFT) to investigate the interaction of CO on a recently synthesized ZnO monolayer (ZnO-ML) in its pure, defected and functionalized form. A series of rigorous calculations yielded the most preferential binding configurations of the CO gas molecule on a ZnO-ML. It is observed that the substitution of one oxygen atom with boron, carbon and nitrogen on the ZnO monolayer resulted into enhanced CO adsorption. Our calculations show an enriched adsorption of CO on the ZnO-ML when substituting with foreign atoms like B, C and N. The improved adsorption energy of CO on ZnO suggests the ZnO-ML could be a promising candidate for future CO capture