2D Square Octagonal Molybdenum Disulfide: An Effective Anode Material for LIB/SIB Applications,Advanced Theory and Simulations

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2D Square Octagonal Molybdenum Disulfide: An Effective Anode Material for LIB/SIB Applications
Advanced Theory and Simulations ( IF 2.9 ) Pub Date : 2020-10-04 , DOI: 10.1002/adts.202000157
Gayatree Barik ₁ , Sourav Pal _{1,

2}

Affiliation

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.

中文翻译：

二维方形八角形二硫化钼：一种用于LIB / SIB应用的有效阳极材料

高性能储能设备的开发引起了科学界的极大兴趣，并在日常生活中产生了惊人的影响。在这方面，成功发现石墨烯后，据报道的MoS ₂结构类似物八角形MoS ₂正方形变得非常有趣。通过使用基于平面波的密度泛函理论，探索了二维方铁矿结构的so-MoS ₂作为锂离子电池/ Na离子电池（LIB / SIB）的有吸引力的阳极。方形MoS ₂提供了多个具有高吸附能的Li / Na结合位点。so-MoS ₂表面上的计算扩散路径和离子迁移势垒探究扩散过程本质上是超快的。此外，在最大Li / Na浓度下，so-MoS ₂产生了一个电极，该电极对Li和Na的存储都具有670 mAh g ^-1的更大的理论比容量，与h-MoS ₂相当。so-MoS ₂的锂化/绝缘诱导电压范围完全可以用作阳极，这是影响LIB / SIB性能的另一个重要因素。以上所有独特特征明确表明，方形八边形MoS ₂可以成为可充电电池的有效替代阳极材料。

更新日期：2020-11-06

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