Shivam Kansara
The adsorption and desorption of carbon dioxide (CO2) molecule based on switching process along with graphite boron nitride (g-B4N3) nanosheet with additional group II elements have been analyzed in support of density functional theory (DFT) calculations with long-range correlation (DFT+D2). The Graphite boron nitride (g-B4N3) nanosheet with additional group II elements is like sorbent materials, which have been implemented to understand the switchable process of CO2 molecule. The electron mobility, electronic properties, charge accumulation, charge transfer (e- ) and adsorption energy (Kcal/mol) have also been computed to understand the switching process. The gB4N3 nanosheet yields a high carrier mobility (»8020 cm2 V-1s -1) at 300 K and formation energy (-6.67 eV/atom). The switching of CO2 can be easily controlled by positive adatoms on the nanosheet of gB4N3 and the greenhouse gas CO2 capture/release gets spontaneously without any external energy. Therefore, due to the weak absorption of CO2, it makes possible to uncharged the g-B4N3 nanosheet and show switching process. In contrast, these negatively charged g-B4N3 nanosheets are highly selective for switching CO2.