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

Abstract

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‐MoS2 is explored as an appealing anode for lithium‐ion batteries/Na‐ion batteries (LIBs/SIBs). The square MoS2 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‐MoS2 probe that the diffusion process is ultrafast in nature. Moreover, at maximum Li/Na concentration, so‐MoS2 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‐MoS2 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 MoS2 can become an efficient alternative anode material for rechargeable batteries.

Lattice-distorted lithiation behavior of a square phase Janus MoSSe monolayer for electrode applications

“…5(f) ) is still lower than those of 1S-MoS 2 (ref. 31 ) and 1H-MoSSe. 35 Such a capacity difference may be due to the fact that the less symmetric structure of 1S-MoSSe causes the unstable charging process at lower Li concentration.…”

“…Different from 1H-MoS 2 and 1H-MoSe 2 , 49 1S-MoSSe behaves as a semi-metal with the valence band maximum and conduction band minimum crossing each other at the Fermilevel, which has also been observed in other square-phase TMD monolayers. 31,50 In addition, the phonon dispersion curves (see Fig. 1(d)) of 1S-MoSSe are predicted to determine its intrinsic structural stability.…”

“…A square phase allotrope of MoS 2 is also observed near the grain boundary of Hphase MoS 2 , [28][29][30] and is predicted to possess a theoretical capacity of 670 mA h g À1 . 31 Compared with regular TMDs, recent experiments have successfully fabricated a new class of TMD structures called Janus TMDs (i.e. MoSSe), with controlled sulfurization of their one-side atoms.…”

Construction of 1T@2H MoS2 heterostructures in situ from natural molybdenite with enhanced electrochemical performance for lithium-ion batteries

“…The charge transfer resistance values at different temperatures are shown in Tables S6 and S7 †. The E a is calculated by the Arrhenius eqn (4): 49,55 sT ¼ A exp(ÀE a /k B T)…”

Na ion batteries: An India centric review

“… [ 116 , 117 ] 6 Graphene-based NIBs Graphene and its counterparts (holey graphene) are being used to demonstrate their applicability due to its electrical large surface area and high conductivity. [ 105 , 118 , 119 , 120 , 121 ] …”