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An ab initio study of TiS3: a promising electrode material for rechargeable Li and Na ion batteries

机译：TIS3的AB Initio研究：可充电Li和Na离子电池的有希望的电极材料

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摘要

Titanium trisulfide (TiS3) was recently reported to be highly promising as an electrode material for Li-ion batteries, due to its multielectron processes with high theoretical capacity. However, theoretical work on the performance and mechanism of Li adsorption in bulk and monolayer TiS3 is still lacking. The constraint of lithium resource also requires replacement by an abundant material such as Na. Using first principles calculations based on density functional theory, this study extensively investigates the electronic structure, adsorption and diffusion properties, capacity and plateaus of Li and Na atoms in bulk and monolayer TiS3. The results reveal that as the thickness of the TiS3 material decreased to a monolayer, a transition from an indirect band gap to a direct band gap was induced. Both the difference in charge density and the Bader charge analysis show that a significant charge transfer occurs from a Li or Na adatom to its neighboring sulfur atoms. Additionally, in bulk and monolayer TiS3, both Li and Na show two diffusion pathways with a low diffusion barrier, and one pathway can be further enhanced as the TiS3 changes from bulk to monolayer. Moreover, monolayer TiS3 shows a lower energy barrier for Na atoms, and there is also no problem associated with volume expansion in bulk TiS3. At high Li/Na concentrations, the Li/Na atoms can also diffuse easily, and one diffusion pathway is viable in bulk TiS3, which is effective for direct diffusion. All these properties are promising for the development of Li and Na batteries based on bulk and monolayer TiS3.
机译：最近据报道，钛三硫醚（TIS3）是由于其具有高理论能力的多电元件的锂离子电池的电极材料。然而，缺乏批量和单层TIS3中LI吸附性能和机制的理论工作仍然缺乏。锂资源的约束还需要通过诸如Na的丰富的材料来替代。使用基于密度函数理论的第一原理计算，本研究广泛地研究了块状和单层TIS3中Li和Na原子的电子结构，吸附和扩散性能，容量和强韧性。结果表明，随着TIS3材料的厚度降低到单层，诱导从间接带隙到直接带隙的过渡。充电密度和较差的电荷分析的差异都显示出显着的电荷转移从Li或Na Adatom发生在其相邻的硫原子中。另外，在块状和单层TIS3中，Li和Na均显示出具有低扩散屏障的两个扩散途径，并且可以进一步增强一种途径，因为TIS3从散装到单层变化。此外，单层TIS3显示了Na原子的较低能量屏障，并且也没有与散装TIS3中的体积膨胀相关的问题。在高li / Na浓度下，Li / Na原子也可以容易地扩散，并且在体积3中可以是可行的一种扩散途径，这对于直接扩散是有效的。所有这些属性都是基于散装和单层TIS3的Li和Na电池的开发前景。

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  • 来源
    《RSC Advances》 |2015年第28期|共9页
  • 作者

    Wu Jian; Wang Da; Liu Hao; Lau Woon-Ming; Liu Li-Min;

  • 作者单位

    Beijing Computat Sci Res Ctr Beijing 100084 Peoples R China;

    Beijing Computat Sci Res Ctr Beijing 100084 Peoples R China;

    CAEP Chengdu Dev Ctr Sci &

    Technol Chengdu Green Energy &

    Green Mfg Technol R&

    Ctr Chengdu 610207 Sichuan Peoples R China;

    CAEP Chengdu Dev Ctr Sci &

    Technol Chengdu Green Energy &

    Green Mfg Technol R&

    Ctr Chengdu 610207 Sichuan Peoples R China;

    Beijing Computat Sci Res Ctr Beijing 100084 Peoples R China;

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  • 正文语种 eng
  • 中图分类 化学;
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