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首页> 外文期刊>Applied Surface Science >Boron-phosphide monolayer as a potential anchoring material for lithium-sulfur batteries: A first-principles study
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Boron-phosphide monolayer as a potential anchoring material for lithium-sulfur batteries: A first-principles study

机译：磷化硼单层作为锂硫电池的潜在锚固材料：一项第一性原理研究

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摘要

In recent years, lithium-sulfur (Li-S) batteries have attracted tremendous attention as a promising candidate for the next generation recharged battery because of the high theoretical capacity and theoretical specific energy density. However, the severe shuttle effect and poor conductivity of polysulfides greatly hinder the practical application of Li-S batteries. In this study, we have employed the first-principles calculations to propose a promising anchoring material of boron-phosphide (BP) monolayer for Li-S batteries. The anchoring behaviors and electronic properties of lithium polysulfides on the BP monolayer have been investigated. The results verify that the BP monolayer can be regarded as a moderate anchoring material because the adsorption energy of the polysulfide species on the BP monolayer is in the range of 0.57-2.85 eV. Such a moderate anchoring material is suggested to be the best choice for battery electrode. By analyzing the components of van der Waals, electrostatic and chemical interactions, the complicated anchoring mechanisms are explored. Furthermore, the adsorption of lithium polysulfides can reduce the band gap of BP monolayer, exhibiting enhanced performance of electronic conductivity. Our results of the good anchoring performance and the enhanced electronic conductivity suggest that the BP monolayer has great promise as a cathode anchoring material for Li-S batteries, which could inspire more experimental and theoretical studies to explore and develop the potential of other 2D sheets in energy storage systems.
机译：近年来，锂-硫（Li-S）电池由于其高的理论容量和理论比能量密度而成为下一代充电电池的有希望的候选者，引起了极大的关注。然而，多硫化物的严重的穿梭效应和差的电导率极大地阻碍了Li-S电池的实际应用。在这项研究中，我们采用了第一性原理计算，提出了一种很有前途的磷化硼（BP）单层Li-S电池锚固材料。已经研究了多硫化锂在BP单层上的锚固行为和电子性能。结果证明，由于多硫化物种类在BP单层上的吸附能在0.57-2.85 eV的范围内，因此BP单层可被视为中等锚固材料。这种适度的锚固材料被认为是电池电极的最佳选择。通过分析范德华的成分，静电和化学相互作用，探讨了复杂的锚固机理。此外，多硫化锂的吸附可减小BP单层的带隙，表现出增强的电子导电性能。我们的良好锚固性能和增强的电导率结果表明，BP单层膜有望成为Li-S电池的阴极锚固材料，这可能会激发更多的实验和理论研究，以探索和开发其他2D薄板的潜力。能量存储系统。

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  • 来源
    《Applied Surface Science》 |2019年第30期|281-286|共6页
  • 作者

    Yu Tian-Tian; Gao Peng-Fei; Zhang Yang; Zhang Sheng-Li;

  • 作者单位

    Xi An Jiao Tong Univ, Sch Sci, Dept Appl Phys, Minist Educ,Key Lab Nonequilibrium Synth & Modula, Xian 710049, Shaanxi, Peoples R China;

    Xi An Jiao Tong Univ, Sch Sci, Dept Appl Phys, Minist Educ,Key Lab Nonequilibrium Synth & Modula, Xian 710049, Shaanxi, Peoples R China;

    Xi An Jiao Tong Univ, Sch Sci, Dept Appl Phys, Minist Educ,Key Lab Nonequilibrium Synth & Modula, Xian 710049, Shaanxi, Peoples R China|Lawrence Berkeley Natl Lab, Mat Sci Div, Berkeley, CA 94720 USA;

    Xi An Jiao Tong Univ, Sch Sci, Dept Appl Phys, Minist Educ,Key Lab Nonequilibrium Synth & Modula, Xian 710049, Shaanxi, Peoples R China;

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  • 正文语种 eng
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  • 关键词

    Li-S battery; BP monolayer; Polysulfide; Anchoring behavior; First-principles study;

    机译：Li-S电池BP单层聚硫化物锚固行为第一性原理研究;

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