Transition-Metal Phosphorus Trisulfides and its Vacancy Defects: Emergence of a New Class of Anode Material for Li-Ion Batteries.,ChemSusChem

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Transition-Metal Phosphorus Trisulfides and its Vacancy Defects: Emergence of a New Class of Anode Material for Li-Ion Batteries.
ChemSusChem ( IF 7.5 ) Pub Date : 2020-05-27 , DOI: 10.1002/cssc.202001302
Rajkumar Jana ₁ , Chandra Chowdhury ₁ , Ayan Datta ₁

Affiliation

In the search of suitable anode candidates with high specific capacity, favorable potential, and structural stability for lithium‐ion batteries (LIBs), transition‐metal phosphorus trisulfides (TMPS₃) can be considered as one of the most promising alternatives to commercial graphite. Here, it was demonstrated that the limitations of commercial anode materials (i.e., low specific capacity, large volume change, and high lithium diffusion barrier as well as nucleation) can be circumvented by using TMPS₃ monolayer surfaces. The study revealed that lithium binds strongly to TMPS₃ monolayers (−2.31 eV) without any distortion of the surface, with Li@TMPS₃ exhibiting enhanced stability compared with other 2D analogues (graphene, phosphorene, MXenes, transition‐metal sulfides and phosphides). The binding energy of lithium was overwhelmingly enhanced with vacancy defects. The vacancy‐mediated TMPS₃ surfaces showed further amplification of Li binding energy from −2.03 to −2.32 eV and theoretical specific capacity of 441.65 to 484.34 mAh g⁻¹ for MnPS₃ surface. Most importantly, minimal change in volume (less than 2 %) after lithiation makes TMPS₃ monolayers a very effective candidate for LIBs. Additionally, the ultralow lithium diffusion barrier (0.08 eV) compared with other existing commercial anode material proves the superiority of TMPS₃.

中文翻译：

过渡金属三硫化磷及其空位缺陷：新型锂离子电池负极材料的出现。

在寻找具有高比容量、良好潜力和结构稳定性的锂离子电池（LIB）合适的负极候选物时，过渡金属三硫化二磷（TMPS ₃）可以被认为是商业石墨最有前途的替代品之一。_{在此，研究证明，通过使用 TMPS 3}单层表面可以克服商业负极材料的局限性（即低比容量、大体积变化、高锂扩散势垒以及成核）。研究表明，锂与 TMPS ₃单层 (−2.31 eV) 牢固结合，表面没有任何变形，与其他 2D 类似物（石墨烯、磷烯、MXene、过渡金属硫化物和磷化物）相比， Li@TMPS ₃表现出增强的稳定性。空位缺陷极大地增强了锂的结合能。空位介导的TMPS ₃表面显示出Li结合能从-2.03进一步放大至-2.32 eV， MnPS ₃表面的理论比容量为441.65至484.34 mAh g ^-1。最重要的是，锂化后体积变化极小（小于 2%），使得 TMPS ₃单层成为 LIB 的非常有效的候选者。_{此外，与其他现有商业负极材料相比，超低的锂扩散势垒（0.08 eV）证明了TMPS 3}的优越性。

更新日期：2020-05-27

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