Table 1 The binding energies (eV) between Li2S6 and anchoring materials (FeS and SnS2) as well as electrolyte molecules (DME and DOL) from several DFT methods, the anchoring factor ΔE are also listed.

From: Revisiting the anchoring behavior in lithium-sulfur batteries: many-body effect on the suppression of shuttle effect

Li2S6

PBE + MBD

PBE + vdWsurf

PBE + D2

PBE + D3

vdW-DF2

optB86b-vdW

FeS

0.84

1.31

0.88

1.02

1.37

1.02

SnS2

0.87

1.06

0.79

0.96

1.27

0.94

DME

0.94

0.83

0.94

0.84

0.94

0.83

DOL

0.82

0.77

0.84

0.78

0.91

0.74

ΔE (FeS-DME)

−0.10

0.48

−0.06

0.18

0.43

0.19

ΔE (FeS-DOL)

0.02

0.54

0.04

0.24

0.46

0.28

ΔE (SnS2-DME)

−0.07

0.23

−0.15

0.12

0.33

0.11

ΔE (SnS2-DOL)

0.05

0.29

−0.05

0.18

0.36

0.20

  1. Summary of the binding energies and anchoring factor from several DFT methods
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