T-BN nanosheets as High-capacity anode for Li- and Na-Ion Batteries: An ab initio study.

Autor: Nazneen, Farzana, Mondal, Prianka, Ahnaf Shahed, Naafis, Khanom, Shamima, Kamal Hossain, Md., Ahmed, Farid
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Zdroj: Computational & Theoretical Chemistry; Jun2023, Vol. 1224, pN.PAG-N.PAG, 1p
Abstrakt: [Display omitted] • A stable 2D T -BN structure was found before and after the adsorption of Li + and Na +. • The pure T -BN sheet showed semiconducting nature, with a bandgap of 1.184 eV. • A high specific capacity was found for both LIBs and NIBs, suggesting an excellent ion storage property. • Lower positive values of OCV confirmed the practicability of T -BN as a promising anode material. An allotrope of graphene named T -graphene has been reported as a promising anode material for the development of the storage capacity of alkaline ion batteries (AIBs). Herein, by first-principles calculations, we have explored the anodic properties of the boron nitride analogue of T -graphene named T -BN. We demonstrate that T -BN hosts stable ion adsorption for both Li- and Na-ion with good structural features. We also found that T -BN has a small bandgap of 1.184 eV, which naturally reduces to zero as ions are adsorbed within the nanosheet. As a result, the theoretical storage capacities are as high as 959.95 mAh/g, and 719.97 mAh/g for Li and Na adsorbed T -BN, respectively, which are much higher than commercial graphite anode. We further show that T -BN has good electrical conductivity, whether it is before and after ion adsorption. Lastly, low open circuit values indicate the superiority of this material as an appealing anode for Li- and Na-ion storage batteries. [ABSTRACT FROM AUTHOR]
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