Modeling of Si-B-N Sheets and Derivatives as a Potential Sorbent Material for the Adsorption of Li+ Ion and CO2 Gas Molecule.

ABSTRACT: 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 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 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 electr

SUBMITTER: Rajamani A 

PROVIDER: S-EPMC6714534 | biostudies-literature | 2019 Aug

REPOSITORIES: biostudies-literature