Design of transition metal carbonitrides (MCNs) as promising anchoring and high catalytic performance materials for lithium-sulfur batteries

Release Time:2025-04-30  Hits:

• Date:2025-04-30
• Title of Paper:Design of transition metal carbonitrides (MCNs) as promising anchoring and high catalytic performance materials for lithium-sulfur batteries
• Journal:Journal of Alloys and Compounds
• Summary:The challenges faced by the application of lithium-sulfur (Li-S) batteries with high specific capacity and
  high energy density include the shuttle effect, which reduces the rate of sulfur reduction reaction (SRR), the
  difficulty of decomposition of insoluble Li2S during charging, and poor conductivity during charging and
  discharging. Herein, the adsorption, catalytic and electrical properties of a new class of two-dimensional
  transition metal carbonitrides (MCNs) have been systematically investigated as candidate cathodes for Li-S
  batteries. Density functional theory (DFT) calculations combined with van der Waals (vdW) interaction
  analysis show that TiCN and VCN can effectively suppress the shuttle effect with different solvents. The
  analysis of the Gibbs free energy and Li2S decomposition energy barrier of the lithiation process show that
  TiCN and VCN can significantly accelerate the decomposition of Li2S and sulfur reduction reaction, and
  improves the battery cycle performance. Moreover, the quantum conductivity (G) and density of state (DOS)
  of the VCN cathode during the whole charge-discharge process indicate that the electrode always has good
  conductivity. Based on these advantages, VCN is considered as a potential high-performance cathode ma terial for Li-S batteries. This research has a certain guiding effect on the application of two-dimensional (2D)
  carbon and nitrogen materials in Li-S batteries.
• Co-author:C. He , Z.F. Qi , W.X. Zhang
• Volume:934 (2023) 167786
• Page Number:934 (2023) 167786
• Translation or Not:No
• Date of Publication:2023-01-01