Significant promotion of interlayer ion diffusion for MoS2 /MoBS heterostructure as high performance Li/Na ion batteries anode material

As a member of the new two-dimensional materials family, functionalized MoB (MBene) attracts great interest as energy storage materials due to their excellent mechanical properties and metallicity. Here, we aim to leverage the superior properties of MBene to develop new promising electron materials for Li/Na-ion batteries by designing the MoS2 /MoBS heterostructure. Our investigation focuses on the structural stability, mechanical and electrochemical properties by first-principles calculation. The high Young's modulus, robust structural stability and metallicity prevent the electrode pulverization and guarantee cycle stability of battery. Impressively, the interlayer diffusion barriers of Li and Na atoms are only 0.26 and 0.16 eV, outperforming other MoS₂-based heterostructures. With calculated open circuit voltage of 0.01–1.83 V for Li atoms and 0.02–1.28 V for Na atoms, the heterostructure is suitable for deployment as an anode material. Besides, the reversible specific capacity (376 mAh/g) of Li atoms is improved by the electron transfer caused by the formation of heterostructure compared to that of monolayer MoS₂ (335 mAh/g) and MoBS(193 mAh/g). These findings fully underline the potential of MoS₂/MoBS heterostructure as anode material of Li/Na-ion batteries.