A First-Principles Study on the Multilayer Graphene Nanosheets Anode Performance for Boron-Ion Battery.

ABSTRACT: Advanced battery materials are urgently desirable to meet the rapidly growing demand for portable electronics and power. The development of a high-energy-density anode is essential for the practical application of B³⁺ batteries as an alternative to Li-ion batteries. Herein, we have investigated the performance of B³⁺ on monolayer (MG), bilayer (BG), trilayer (TG), and tetralayer (TTG) graphene sheets using first-principles calculations. The findings reveal significant stabilization of the HOMO and the LUMO frontier orbitals of the graphene sheets upon adsorption of B³⁺ by shifting the energies from -5.085 and -2.242 eV in MG to -20.08 and -19.84 eV in 2B³⁺@TTG. Similarly, increasing the layers to tetralayer graphitic carbon B³⁺@TTG_asy

SUBMITTER: Umar M 

PROVIDER: S-EPMC9030437 | biostudies-literature | 2022 Apr

REPOSITORIES: biostudies-literature