Fig. 6: Theoretical calculation and analyses for the Te doped MoS2. | Nature Communications

Fig. 6: Theoretical calculation and analyses for the Te doped MoS2.

From: Carbon-coated MoS1.5Te0.5 nanocables for efficient sodium-ion storage in non-aqueous dual-ion batteries

Fig. 6: Theoretical calculation and analyses for the Te doped MoS2.

a The optimized structures of MoS2 and MoS1.5Te0.5. b Average pCOHP and the corresponding integral patterns for MoS2 and MoS1.5Te0.5. The pCOHP is the projected crystal orbital Hamilton population. The ICOHP is the integrated COHP. c The adsorption energy (ΔEa) for sodium storage in all calculated models of anodes. d, e Schematic illustration for the diffusion path of a Na atom in the MoS1.5Te0.5 and MoS2, and f corresponding diffusion energy barrier curves. g Electron density differences of intercalated Na in MoS2, MoS1.5Te0.5, MoS1.5Te0.5 with one S defect, MoS1.5Te0.5 with one Te defect, MoS1.5Te0.5 with one S defect and one Te defect structure. h Total density of states (DOS) of MoS2, MoS1.5Te0.5, MoS1.5Te0.5 with defects. i Free energy diagrams for the intercalation reaction and conversion reaction of MoS2 and MoS1.5Te0.5.

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