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Ti2PTe2 monolayer: a promising two-dimensional anode material for sodium-ion batteries

机译：Ti2pte2单层：用于钠离子电池的有希望的二维阳极材料

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摘要

Developing efficient anode materials with a good electrochemical performance has been a key scientific issue in the development of sodium ion batteries (SIBs). In this work, by means of density functional theory (DFT) computations, we demonstrate that two-dimensional (2D) Ti2PTe2 monolayer is a promising candidate for this application. The exfoliation of Ti2PTe2 monolayer from its experimentally known layered bulk phase is feasible due to the moderate cohesive energy. Different from many binary 2D transitions metal chalcogenides (TMCs) that are semiconducting, Ti2PTe2 monolayer is metallic with considerable electronic states at the Fermi level. Remarkably, Ti2PTe2 monolayer has a considerably high theoretical capacity of 280.72mA h g(-1), a rather small Na diffusion barrier of 0.22 eV, and a low average open circuit voltage of 0.31 eV. These results suggest that Ti2PTe2 monolayer can be utilized as a promising anode material for SIBs with high power density and fast charge/discharge rates.
机译：开发具有良好电化学性能的高效阳极材料是开发钠离子电池（SIBS）的关键科学问题。在这项工作中，通过密度泛函理论（DFT）计算，我们证明了二维（2D）Ti2PT2单层是该应用的有希望的候选者。由于适度的粘性能量，Ti2PTE2单层从其实验已知的分层体相的剥离是可行的。不同于许多二元2D过渡金属硫属元素化物（TMC），其半导体是半导体，Ti2PTE2单层是金属，在费米水平处具有相当大的电子状态。值得注意的是，Ti2PTE2单层具有相当高的理论能力为280.72mA H G（-1），相当小的NA扩散屏障0.22eV，平均开路电压为0.31eV。这些结果表明Ti2PTE2单层可以用作具有高功率密度和快速充电/放电速率的SIB的有前途的阳极材料。

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  • 来源
    《RSC Advances》 |2019年第27期|共6页
  • 作者

    Liu Jie; Qiao Man; Zhu Xiaorong; Jing Yu; Li Yafei;

  • 作者单位

    Nanjing Normal Univ Sch Chem &

    Mat Sci Jiangsu Collaborat Innovat Ctr Biomed Funct Mat Jiangsu Key Lab New Power Batteries Nanjing 210023 Jiangsu Peoples R China;

    Nanjing Normal Univ Sch Chem &

    Mat Sci Jiangsu Collaborat Innovat Ctr Biomed Funct Mat Jiangsu Key Lab New Power Batteries Nanjing 210023 Jiangsu Peoples R China;

    Nanjing Normal Univ Sch Chem &

    Mat Sci Jiangsu Collaborat Innovat Ctr Biomed Funct Mat Jiangsu Key Lab New Power Batteries Nanjing 210023 Jiangsu Peoples R China;

    Nanjing Forestry Univ Coll Chem Engn Nanjing 210037 Jiangsu Peoples R China;

    Nanjing Normal Univ Sch Chem &

    Mat Sci Jiangsu Collaborat Innovat Ctr Biomed Funct Mat Jiangsu Key Lab New Power Batteries Nanjing 210023 Jiangsu Peoples R China;

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  • 正文语种 eng
  • 中图分类 化学;
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