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Transition‐Metal Phosphorus Trisulfides and its Vacancy Defects: Emergence of a New Class of Anode Material for Li‐Ion Batteries
Author(s) -
Jana Rajkumar,
Chowdhury Chandra,
Datta Ayan
Publication year - 2020
Publication title -
chemsuschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 2.412
H-Index - 157
eISSN - 1864-564X
pISSN - 1864-5631
DOI - 10.1002/cssc.202001302
Subject(s) - vacancy defect , transition metal , anode , phosphorus , ion , class (philosophy) , materials science , inorganic chemistry , chemistry , catalysis , metallurgy , organic chemistry , electrode , crystallography , artificial intelligence , computer science
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 (TMPS 3 ) 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 TMPS 3 monolayer surfaces. The study revealed that lithium binds strongly to TMPS 3 monolayers (−2.31 eV) without any distortion of the surface, with Li@TMPS 3 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 TMPS 3 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 MnPS 3 surface. Most importantly, minimal change in volume (less than 2 %) after lithiation makes TMPS 3 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 TMPS 3 .