Table 2 Computed binding energies (eV) between LiPSs and Ti2CF2/NG from the PBE + vdWsurf and PBE + MBD methods.

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

 

Ti2CF2

NG

PBE + vdWsurf

PBE + MBD

RMBD

RvdW

ΔEMBD

PBE + vdWsurf

PBE + MBD

RMBD

RvdW

ΔEMBD

Li2S

2.36

2.02

16.8

53.5

–

2.76

2.80

1.4

17.9

–

Li2S2

2.14

1.86

15.1

59.1

–

2.85

2.81

1.4

23.1

–

Li2S4

1.61

1.24

29.8

99.2

0.34

2.33

2.33

0.0

34.8

1.43

Li2S6

1.28

0.96

33.3

110.4

0.02

2.37

2.34

1.3

41.9

1.40

Li2S8

1.51

1.20

25.8

105.0

0.24

2.63

2.65

0.8

44.9

1.69

  1. Summary of the binding energies, ratio for the many-body effect and vdW interaction in Ti2CF2 and NG systems
  2. RMBD (%) and RvdW (%) is the ratio for the many-body effect and vdW interaction of binding energies. ΔEMBD
  3. \((\Delta E_{{\mathrm{MBD}}} = E_{{\mathrm{AM}}}^{\mathrm{b}} - E_{{\mathrm{DME}}}^{\mathrm{b}})\) is the anchoring factor of high-order LiPSs from the PBE + MBD method
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