Abstract
Suppressing the shuttle effect by enhancing the sulfur electrode structure is an effective method to achieve long-term cycle stability of lithium-sulfur batteries. In which, two-dimensional materials are widely used to improve the performance of lithium-sulfur batteries because of their high specific surface area and high electrical conductivity. In this paper, the anchoring effect of NbX2 (X= S,Se,Te) on polysulfides, and the conductivity, stability and diffusion behavior of the adsorption system are studied by using density functional theory calculation. The results show that NbX2 (X= S,Se,Te) has good electrical conductivity and stability, where NbS2 has moderate adsorption strength (0.84–3.28 eV) for lithium polysulfides, and the interaction of S atoms on the surface of Li2S and Nb atoms on the substrate surface is the main source of adsorption energy. In addition, the diffusion potential barrier is low (0.12 eV). The calculated results show that NbS2 may be a potential choice as an anchoring material for Li-sulfur batteries.
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