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A schematic flow chart of the structural transitions of MoS2 during Li ion intercalation. After Li ion intercalation, (a) 2H-MoS2 changes to (b) 1T-LiMoS2, which goes through a follow-up CDW transition to the (c) C1T phase. The building blocks for each phase; (a) a trigonal prism for 2H-MoS2, (b) a distorted octahedron for 1T-LiMoS2, and (c) a further distorted octahedron with Mo clustering, respectively are also shown.
The binding energies (Eb ) and the chemical hardness (η) for different Li-intercalated systems. The notation I x % means x% S ions in MoS2 have been replaced by the I ions.
The optimized structural parameters of the four formula unit cells for the 1T- and C1T-LiMoS2 structures are listed in comparison with the available experimental values for C1T-LiMoS2. In C1T-LiMoS2, Mo clustering leads to a change in the original Mo-Mo distance into six different values listed in the last column.
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