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

[Image: see text] In the present exploration, a few Si–B–N derivatives are derived to adsorb Li ions and CO(2) gas molecules for the potential application of metal–air batteries. The newly derived structure’s bond lengths are as follows: Si=Si, 2.2 Å; Si–B, 1.9 Å; Si–N, 1.7 Å; and B–N, 1.4 Å, 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 Si(4)B(2) 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 CO(2) on the sheet is −0.106 eV, which is considerably higher than that on graphene and its derivatives. CO(2) adsorption has been carried out in the presence of water molecules to investigate the change in CO(2) adsorption with the moisture (water) content, and the results show no significant change in the adsorption of CO(2) with moisture. However, water has a strong interaction with the maximum interaction energy of −0.72 eV. Further, to explore the potential ability of the sheets, each sheet’s edges are examined as hydrogen storage expedient and the surface as an artificial photosynthesis platform. The Si(4)B(2) ring is more favorable for the adsorption of H atom with the chemisorption of −7.138 eV. Similarly, all of the major UV-absorption spectral peaks fall between 450 and 800 nm, which shows that the sheet can be used as an artificial photosynthesis platform.