Modeling of Si–B–N Sheets and Derivativesas a Potential Sorbent Material for the Adsorption of Li + Ion and CO 2 Gas Molecule

In the present exploration, a few Si–B–N derivatives are derived to adsorb Li ions and CO2 gas molecules for the potential application of metal–air batteries. The newly derived structure’s bond lengths are as follows: Si═Si, 2.2 A; Si–B, 1.9 A; Si–N, 1.7 A; and B–N, 1.4 A, consistent with the experimental results of relevant structures. The stability of the newly derived structures is examined by the atom-centered density propagation study by varying the temperature from 270 to 400 K, and no structural variations are observed throughout the dynamics. Li adsorption on the Si4B2 ring has the maximum binding energy of −3.9 eV, and the result is consistent with the previous results. The rings with the 2:1 silicon–boron ratio provide strong adsorption for Li atoms. The calculated maximum electromotive force of the newly derived sheets is 0.56 V with the maximum theoretical density of 783 Wh/kg. Similarly, the maximum adsorption of CO2 on the sheet is −0.106 eV, which is considerably higher than that on graphen...