Compare investigation of lithiation, sodiation, and magnesiation ion adsorptions and diffusions on monolayer MoS2 for energy storages using first-principles
Compare investigation of lithiation, sodiation, and magnesiation ion adsorptions and diffusions on monolayer MoS2 for energy storages using first-principles
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DOI：
10.1109/nano.2017.8117323
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发表时间：
2017-07
期刊：
影响因子：
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通讯作者：
Minglin Li;Jing Luo;Weidong Wang
中科院分区：
文献类型：
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作者：
Minglin Li;Jing Luo;Weidong Wang
有效的能量存储和转换技术已经引起了开发先进的可充电电池的广泛关注。介绍了近年来锂离子电池用二硫化钼（MoS2）单分子膜的高能量容量。与锂离子电池相比，基于二维纳米材料的钠离子电池和镁离子电池受到了越来越多的关注。虽然人们对基于二硫化钼纳米管的锂离子电池和镁离子电池进行了理论研究，但对基于二硫化钼单层的钠、镁离子电池的研究还很缺乏。为了深入了解能量存储的能力，本文中，我们进行了第一性原理计算，以研究Li、Na和Mg离子在MoS2单层上的吸附和扩散。测量了这些离子在不同位置的结合能，包括S原子顶部、Mo原子顶部和空穴位置（六方晶格中心）。结果表明，Mo原子顶部的结合能最大，这表明可能存在稳定的吸收构型。还计算了离子通过和扩散到MoS2单层膜上的能垒。结果表明，Mg离子通过MoS2层的能垒最大，在MoS2层上方扩散的能垒最小。计算并讨论了MoS_2离子吸收前后的能带结构和态密度。
Effective energy storage and conversion technologies have attracted extensive attention for developing advanced rechargeable batteries. The high-energy capacity of molybdenum disulfide (MoS2) monolayer for Li-ion battery was recently introduced. Compared with Li-ion battery, the growing interests have been concentrated on the Na-ion batteries and Mg-ion batteries based on two-dimensional nanomaterials. Though the Li- and Mg-ion batteries based on MoS2 nano-tubes have been theoretically studied, knowledge about the Na, Mg-ion batteries with MoS2 monolayer is lack. To look insight into the capability of energy storage, herein, we performed the first-principles calculations to investigate the Li, Na, and Mg ions adsorption on and diffusion through the MoS2 monolayer. The binding energies of these ions at different sites, including top of S atom, top of Mo atom, and hole site (centre of hexagonal lattice), were measured. It was found that the binding energy at the top of Mo atom is the largest, which indicates the possibly stable absorption configuration. Energy barriers of ions passing through and diffusing over the MoS2 monolayer were also calculated. Results show that the Mg-ion has a largest energy barrier to pass through the MoS2 layer and a smallest energy barrier to diffuse above the MoS2 layer. The band structures and density of states of MoS2 before and after ion absorption were also calculated and discussed.