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<p>Lithium-sulfur batteries, which have attracted widespread research due to multiple advantages, have slow industrial development due to the existence of polysulfide shuttles, poor conductivity of the cathode and final cathode product. The first-principles calculation was used to study the interaction mechanism between NiSe<sub>2</sub> and Li<sub>2</sub>S, and analyze the diffusion behavior of lithium ion on NiSe<sub>2</sub> surface. Theoretical studies showed that, the strong chemical adsorption energy between NiSe<sub>2</sub> and Li<sub>2</sub>S is up to -2.80&#xa0;eV through S-Ni and Li-Se, and the diffusion barrier of lithium ion on NiSe<sub>2</sub> surface is 0.144&#xa0;eV, which is convenient for the orderly deposition of Li<sub>2</sub>S and improvement of reaction speed. This is of great benefit to improving the utilization rate of battery active materials and increasing the theoretical specific capacity. The theoretical study suggests that NiSe<sub>2</sub> is a suitable anchoring materials for lithium-sulfur batteries.</p>

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First-principles study: NiSe2 as a cathode composite material for lithium-sulfur batteries

  • 期刊论文

  • 发表日期：

    2026年5月9日

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  • Lihong Song,
  • Jin Guo

摘要

Lithium-sulfur batteries, which have attracted widespread research due to multiple advantages, have slow industrial development due to the existence of polysulfide shuttles, poor conductivity of the cathode and final cathode product. The first-principles calculation was used to study the interaction mechanism between NiSe2 and Li2S, and analyze the diffusion behavior of lithium ion on NiSe2 surface. Theoretical studies showed that, the strong chemical adsorption energy between NiSe2 and Li2S is up to -2.80 eV through S-Ni and Li-Se, and the diffusion barrier of lithium ion on NiSe2 surface is 0.144 eV, which is convenient for the orderly deposition of Li2S and improvement of reaction speed. This is of great benefit to improving the utilization rate of battery active materials and increasing the theoretical specific capacity. The theoretical study suggests that NiSe2 is a suitable anchoring materials for lithium-sulfur batteries.