High-entropy MXene Ti3(B0.25C0.25N0.25O0.25)2O2 as anode materials for lithium-ion batteries: Insight from first principles

Abstract

Two-dimensional MXene materials had attracted extensive research interest due to their excellent energy storage properties. Meanwhile, high-entropy materials exhibited excellent properties due to their unique lattice structure and stability. This study investigated the potential of a high-entropy MXene, Ti3(B0.25C0.25N0.25O0.25)2O2, as an advanced anode material for lithium-ion batteries through first-principles calculations. The structural, electronic, and lithium adsorption properties were systematically examined. Notably, the material exhibited a metallic-like character with favorable adsorption energies for lithium ions at the C-site. Additionally, the diffusion energy barrier for Li-ions was found to be exceptionally low at 0.18 eV, indicating promising rate performance. The study explored the adsorption of multiple lithium layers, and the maximum theoretical specific capacity of 466.59 mAh/g and a minimum open circuit voltage of 0.48 V. The stability of the material after lithium adsorption was confirmed through analyses of formation energy and cohesive energy. Overall, this research highlighted the considerable potential of high-entropy MXene as a stable and high-performance anode material for lithium-ion batteries.