期刊
ADVANCED THEORY AND SIMULATIONS
卷 3, 期 11, 页码 -出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/adts.202000157
关键词
density functional theory; energy storage devices; lithium-ion batteries; sodium-ion batteries; square octagonal-MoS2; theoretical specific capacity
资金
- SERB, Govt. of India, New Delhi, India
- Council of Scientific and Industrial Research, New Delhi, India
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.
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