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2D Square Octagonal Molybdenum Disulfide: An Effective Anode Material for LIB/SIB Applications
Author(s) -
Barik Gayatree,
Pal Sourav
Publication year - 2020
Publication title -
advanced theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.068
H-Index - 17
ISSN - 2513-0390
DOI - 10.1002/adts.202000157
Subject(s) - anode , materials science , molybdenum disulfide , lithium (medication) , diffusion , ion , graphene , nanotechnology , electrochemistry , molybdenum , square (algebra) , electrode , optoelectronics , chemistry , composite material , metallurgy , physics , thermodynamics , geometry , mathematics , medicine , organic chemistry , endocrinology
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‐MoS 2 , a reported structural analog of MoS 2 , 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‐MoS 2 . 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.