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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.

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