Potential application of Ti2B MBenes/hexagonal boron nitride double-layered heterostructures as anode materials for Li-ion batteries

Abstract

The increasing need for effective energy storage resources like lithium-ion batteries (LIBs) has driven research into improving the performance of LIBs by innovating efficient electrode materials. In this context, this study investigates the potential of 2D Ti2B-based MBenes, and their heterostructures with hexagonal boron nitride (BN) as anode materials for LIBs. Using density functional theory (DFT) calculations, we explore the structural, electronic, and electrochemical properties of Ti2B and Ti2B/BN heterostructures. Our findings reveal significant enhancements in the intercalation capacity of these materials, attributed to favorable adsorption energies for lithium atoms. The open circuit voltage (OCV) profiles indicate a high rate of lithium-ion mobility that is essential for rapid charge/discharge capabilities in electronic device applications. More importantly, the Li atom exhibits fast diffusion on the surface of Ti2B/BN heterostructures with the low energy barrier of 0.39 eV. The energy profiles obtained from molecular dynamics (MD) simulations also indicate the stability of both the Ti2B and Ti2B/BN systems at ambient temperature. Overall, this research highlights the efficacy of MBenes and their heterostructures in advancing the next generation of LIBs, paving the way for more sustainable and efficient energy storage technologies. © 2025 Elsevier Ltd