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 B batteries as an alternative to Li-ion batteries. Herein, we have investigated the performance of B 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 B by shifting the energies from -5.085 and -2.242 eV in MG to -20.08 and -19.84 eV in 2B@TTG. Similarly, increasing the layers to tetralayer graphitic carbon B@TTG_asym and B@TTG_sym produced the most favorable and deeper van der Waals interactions. The cell voltages obtained were considerably enhanced, and B/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.