The "d-p orbital hybridization"-guided design of novel two-dimensional MOFs with high anchoring and catalytic capacities in 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：
- The "d-p orbital hybridization"-guided design of novel two-dimensional MOFs with high anchoring and catalytic capacities in Lithium- Sulfur batteries
- 发表刊物：
- Journal of Colloid and Interface Science
- 摘要：
- The energy system of lithium-sulfur batteries is quite promising, however, lithium-sulfur batteries still suffer from considerable problems, such as the abominable shuttle effect of polysulfides (LiPSs), the low conductivity of the solid-phase products, the slow redox kinetics during charging and discharging, and the volume expansion. Herein, the hybridization pattern between the d-orbitals of various transition metal atoms and the p-orbitals of sulfides is revealed grounded in the theory of density function, which explains the high adsorption strength of two-dimensional metal-organic frameworks (MOFs) with LiPSs and accelerates the screening of highperformance anchoring and catalytic materials. The results elucidate that the coordinated transition metal- -organic frameworks (Mo-NH MOF) monolayers increase the capacity of LiPSs to anchor by forming more pi-bonds from the hybridization of the Sp orbitals and Mo d orbitals. Notably, Mo-NH MOF exhibits bifunctional catalytic activity for sulfur reduction as well as Li2S decomposition reactions during charging and discharging, which improves the conversion efficiency of redox reactions. As a result, new MOF materials featuring unique active centers and the potential mechanism by which the active centers modulate the performance of the substrate materials are revealed, and this finding may accelerate the development of high-performance Li-S batteries.
- 合写作者：
- Zhang, WX ; He, X ; He, C *
- 卷号：
- 678, 540-548
- 页面范围：
- 678, 540-548
- 是否译文：
- 否
- 发表时间：
- 2025-01-15