DFT and AIMD Evaluation of Boron‐Doped Biphenylene as an Anode Material in Lithium‐ and Sodium‐Ion Batteries

Abstract Design and proposal of high‐efficiency anode materials are crucial for the development of batteries with enhanced power and energy density, a key factor in their commercialization. This study presents a comparative theoretical study to evaluate the potential of boron‐doped biphenylene (B‐BP) as an anode electrode in lithium‐ion batteries (LIBs) and sodium‐ion batteries (SIBs). Current research investigates the impact of boron doping on the structural, electronic, and stability properties of pristine biphenylene. Computational calculations reveal strong interactions between charge carriers (Li and Na atoms) and the proposed anode with a charge transfer from Li/Na atom to the surface. According to kinetic studies, a low energy barrier for charge carrier diffusion has been obtained which makes it a promising candidate for fast‐charge battery applications. Theoretical capacity calculations show that B‐BP outperforms graphite as the commercial case of anode material, with calculated values of 560.67 mAh g −1 for Li and 934.45 mAh g −1 for Na storage.

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