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As the performance requirements for lithium-ion batteries (LIBs) increase, it is particularly important to research and develop new electrodes for lithium-ion batteries. In this work, a 3×3×1 supercell of VS2 are constructed by means of the first-principles method based on density functional theory to study the possibility of using it as an anode material for lithium-ion batteries. Through the analysis of the energy band diagram, it is found that VS2 has metallic properties. Combined with the density of states diagram, it can be analyzed that the energy band near the Fermi level of VS2 is contributed by the 3d state of V and the 3p state electrons of S. This means that the conductive properties of VS2 are largely affected by the 3d state of V and the 3p state electrons of S. Among the vacancies, bridge sites, and top sites, the top site of lithium adsorbing vanadium (V) has the lowest adsorption energy, indicating that lithium will preferentially adsorb the top site of vanadium (V). Through first-principles molecular dynamics simulations of the top position of adsorbed vanadium (V), it was found that at a temperature of 300k, the total energy of the system and the magnitude of the total temperature fluctuation can reach a steady state, indicating that lithium can exist stablyadsorbed vanadium (V) top position. Moreover, the interlayer spacing of the double-layer VS2 reaches 3.67Å, which is larger than the interlayer spacing of graphene. From the top position to the vacancy, its diffusion barrier is only 0.20eV. The interlayer spacing is larger than double-layer graphene, and the diffusion barrier is lower than graphene, indicating that lithium has very good diffusivity on the VS2 surface, and lithium can migrate quickly on the VS2 surface, which is conducive to the rapid charge-discharge process of LIB. In addition to excellent electrical conductivity, VS2 also has good mechanical properties. The calculated Young's modulus is 96.82 N/m, and the Young's modulus and Poisson's ratio do not decrease after adsorbing lithium, indicating that the rigidity of VS2 will not be reduced during the diffusion and migration process of lithium. On the other hand, it has excellent deformation resistance. In order to be more accurate and close to the actual situation, a double-layer VS2 model was constructed, and the maximum number of lithium adsorbed between layers was 18. The calculated theoretical capacity of VS2(466 mAh/g) is higher than the theoretical capacity of graphene (372 mAh/g). Our results suggest that VS2 can be used as a promising anode material for lithium-ion batteries with excellent electrical conductivity and mechanical rigidity.
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Keywords:
- Lithium-ion battery /
- energy of adsorption /
- first-principle
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