Global h-BN Defects as Critical Enablers for Inhibiting Lithium Dendrite Growth and Enhancing Anode Stability

The increasing demand for high-energy-density storage systems has highlighted the limitations of conventional Li-ion batteries. In response, next-generation technologies such as Li-sulfur and Li-air are being developed, leveraging the superior energy density of Li metal anodes. However, these advanced systems are confronted with significant challenges, most notably the formation of lithium dendrites, which compromise both performance and safety. Hexagonal boron nitride (h-BN), renowned for its mechanical strength, has demonstrated potential as an additive to inhibit dendrite growth and enhance battery stability. Despite its promise, the influence of global structural defects in h-BN on its interaction with lithium remains underexplored, representing a significant gap in the current research. This study employs density functional theory (DFT) to assess the impact of various defects in 2D h-BN on lithium adsorption, adhesion, and diffusion. The results demonstrate that global defects play a key role in enhancing the stability of the Li/h-BN interface during cycling. To corroborate these findings, experimental characterization of exfoliated h-BN on metallic lithium was performed. This work provides critical insights into the use of defective h-BN for enhancing the performance and stability of Li metal anodes, thereby contributing to the advancement of safer and more efficient energy storage technologies.