Table 1 Binding energies (in eV) of LiPSs and S₈ clusters with pristine BPN (favorable adsorption site), defective BPN sheet, DOL, DME, and graphene.

Li₂S

−1.22 (S6)

−4.11

−3.60

–

–

−0.91

Li₂S₂

−0.89 (S6)

−2.92

−2.77

–

–

−0.74

Li₂S₄

−0.43 (S4)

−1.17

−1.52

−0.87

−0.92

−0.57

Li₂S₆

−0.61 (S6)

−1.07

−1.40

−0.90

−0.95

−0.53

Li₂S₈

−0.68 (S6)

−2.29

−0.72

−0.92

−0.92

−0.48

S₈

−0.47 (S1)

−1.59

−1.28

–

–

−0.69