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

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_asym and B³⁺ @TTG_sym produced the most favorable and deeper van der Waals interactions. The cell voltages obtained were considerably enhanced, and B³⁺/B@TTG showed the highest cell voltage of 16.5 V. Our results suggest a novel avenue to engineer graphene anode performance by increasing the number of graphene layers.