Design of transition metal carbonitrides (MCNs) as promising anchoring and high catalytic performance materials for lithium-sulfur batteries
发布时间：2025-04-30
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- 发布时间：
- 2025-04-30
- 论文名称：
- Design of transition metal carbonitrides (MCNs) as promising anchoring and high catalytic performance materials for lithium-sulfur batteries
- 发表刊物：
- Journal of Alloys and Compounds
- 摘要：
- 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.
- 合写作者：
- C. He , Z.F. Qi , W.X. Zhang
- 卷号：
- 934 (2023) 167786
- 页面范围：
- 934 (2023) 167786
- 是否译文：
- 否
- 发表时间：
- 2023-01-01