2D Square Octagonal Molybdenum Disulfide: An Effective Anode Material for LIB/SIB Applications

The development of high-performance energy storage devices is of great interest to both the scientific fraternity and has an appalling effect in day to day life. In this regard, square octagonal-MoS2, a reported structural analog of MoS2, has become very interesting after the successful discovery of graphene. By using plane wave-based density functional theory, 2D haeckelite structured so-MoS(2)is explored as an appealing anode for lithium-ion batteries/Na-ion batteries (LIBs/SIBs). The square MoS(2)provides multiple numbers of Li/Na binding sites with high adsorption energies. The computed diffusion pathways and ion migration barriers on the surfaces of the so-MoS(2)probe that the diffusion process is ultrafast in nature. Moreover, at maximum Li/Na concentration, so-MoS(2)gives rise to an electrode that manifests a larger theoretical specific capacity of 670 mAh g(-1)both for Li and Na storage, equivalent to that of h-MoS2. The lithiation/sodiation-induced voltage range of the so-MoS(2)is quite feasible to be utilized as the anode, which is another vital factor influencing the performance of the LIBs/SIBs. All the above unique features unambiguously suggest that square octagonal MoS(2)can become an efficient alternative anode material for rechargeable batteries.