α1-BNP2 layered materials as auspicious anodes for Lithium batteries

• Published in: Materials chemistry and physics 2023-02, Vol.295, Article 127146
• Main Authors: Cardoso, Günther Luft, Piquini, Paulo Cesar, Vargas, Douglas Duarte, Baierle, Rogério José, Ahuja, Rajeev
• Format: Article
• Language: English
• Subjects: Ionic conductivity; Lithium batteries; Open circuit voltage
• ISSN: 0254-0584; 1879-3312
• DOI: 10.1016/j.matchemphys.2022.127146

The thermal stability as well as the structural and electronic properties of α1 allotrope of the BNP2 layered material is described using first-principles density functional theory calculations. The possibility of application of this material as an anode in Li batteries is thoroughly explored. The Li binds at different adsorption sites of a BNP2 monolayer, with a maximum binding energy of 3.01 eV. Li diffuses along two distinct pathways on the BNP2 surface with activation energies of only 0.043 eV and 0.012 eV, leading to enhanced ionic conductivity. Structures with Li coverages of 12.5%, 25%, 37.5%, 50%, 62.5%, and 75% are shown to have an average open circuit voltage of 0.58 eV vs Li/Li+, with a maximum specific capacity of 463.34 mAh/g. For the BNP2 bilayer, an increase in the stability of Li adsorption is verified, which results in an increase in the OCV for a given Li coverage. These results show that the BNP2 layered systems have suitable features to be applied as anodes in Li batteries. [Display omitted] •High binding energies for Li adsorption and intercalation.•Metallic behavior after Li incorporation (adsorption and intercalation).•Very low activation barrier for Li diffusion, and fast charge/discharge rates.•Gravimetric capacities of the order of 460 mAh/g revealing their potential as anodes in Li batteries.