Realization of Switching Mechanism of CO2 by Alkaline Adatoms on g-B4N3 Surface

Abstract

The switching mechanism of carbon dioxide (CO2) molecule by alkaline earth metal (AEM) (Mg+2, Ca+2, Sr+2, and Ba+2) functionalized on graphitic boron nitride (g-B4N3) nanosheet has been analyzed by using density functional theory (DFT) approach which includes long-range correlation (DFT+D2). This method has been implemented in such a way to understand the switchable or capture/release mechanism of the CO2 molecule. The positive valance alkaline earth adatoms on the nanosheet of g-B4N3 have been provided external energy to do the capture/release process of greenhouse gas CO2. Due to the weak adsorption of CO2, it makes possible to discharge from the g-B4N3 nanosheet and shows instantaneous switching mechanism. Briefly, the negatively charged g-B4N3 nanosheets are highly sensitive for CO2.