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The adsorption and desorption of carbon dioxide (CO2) molecule by alkalineearth metal (AEM) (Mg+2, Ca+2, Sr+2 and Ba+2) functionalized on graphitic boronnitride (g-B4N3) nanosheet have been analyzed by using density functionaltheory (DFT) approach includes long-range correlation (DFT+D). This method hasbeen implemented in such a way to understand the switchable or capture/releasemechanism of CO2 molecule by computing the electron mobility, electronicproperties, charge accumulation, charge transfer (e-) and adsorption energy(Kcal/mol). The g-B4N3 nanosheet yields high carrier mobility (8020 cm2 V-1s-1)at 300 K. The positive alkaline earth adatoms on the nanosheet of g-B4N3 hasbeen provided external energy to do the capture/release process of greenhousegas CO2. Here, Mg positive ion work as adatom which confirms physisorptionwhile others show chemisorption behaviors. Therefore, due to the weakabsorption of CO2, it makes possible to discharge from the g-B4N3 nanosheet andshows instantaneous switching mechanism. Briefly, the negatively charged g-B4N3nanosheets are highly sensitive for CO2.

Switching mechanism of CO2 by alkaline earth atoms decorated on g-B4N3 nanosheet