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

Abstract

The adsorption and desorption 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 have been analyzed by using density functional theory (DFT) approach includes long-range correlation (DFT+D). This method has been implemented in such a way to understand the switchable or capture/release mechanism of CO2 molecule by computing the electron mobility, electronic properties, 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 has been provided external energy to do the capture/release process of greenhouse gas CO2. Here, Mg positive ion work as adatom which confirms physisorption while others show chemisorption behaviors. Therefore, due to the weak absorption 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.