Strengthened d-p Orbital-Hybridization of Single Atoms with Sulfur Species Induced Bidirectional Catalysis for Lithium–Sulfur Batteries,Advanced Functional Materials

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Strengthened d-p Orbital-Hybridization of Single Atoms with Sulfur Species Induced Bidirectional Catalysis for Lithium–Sulfur Batteries
Advanced Functional Materials ( IF 18.5 ) Pub Date : 2023-08-17 , DOI: 10.1002/adfm.202306049
Tingting Sun ₁ , Fangduo Huang ₁ , Junliang Liu ₁ , Hao Yu ₁ , Xinyan Feng ₁ , Xuefan Feng ₁ , Yu Yang ₁ , Hongbo Shu ₂ , Fuqin Zhang ₁

Affiliation

Single-atom catalysts (SACs) have been widely explored as additives to improve the performance of lithium–sulfur (Li–S) batteries, however, the design of highly catalytic and in-depth knowledge of the structure–activity relationship of SACs remains a huge challenge. Herein, electron redistribution of the Co site by introducing the S atom to replace the N atom in the first coordination shell is theoretically predicted to enhance the anchoring capability of lithium polysulfides (LiPSs) and simultaneously facilitate the redox process of Li–S batteries, due to the strengthened d-p orbital hybridization between sulfur species and SACs compared with the traditional CoN₄ architecture. Enlightened by theoretical analysis, asymmetric (N, S) coordinated Co single atoms embedded on N, S-doped hierarchically porous carbon (S-Co-SACs/NSC) is precisely designed and constructed as a high-efficiency fixity and catalyst for Li–S batteries. Therefore, the battery with S@S-Co-SACs/NSC cathode exhibits high areal capacity and cycling stability. This work highlights the vital function of the electronic structures of SACs in promoting the practical application of Li–S batteries.

中文翻译：

单原子与硫物种的强化 d-p 轨道杂化诱导锂硫电池双向催化

单原子催化剂（SAC）作为添加剂已被广泛探索，以提高锂硫（Li-S）电池的性能，然而，高催化性的设计和对SAC结构-活性关系的深入了解仍然是一个难题。巨大的挑战。理论上，通过引入S原子取代第一配位层中的N原子来实现Co位点的电子重新分布，可以增强多硫化锂（LiPS）的锚定能力，同时促进Li-S电池的氧化还原过程。与传统的 CoN ₄ 结构相比，硫物质和 SAC 之间的 d-p 轨道杂化得到了加强。在理论分析的启发下，嵌入N、S掺杂分级多孔碳（S-Co-SACs/NSC）的不对称（N，S）配位Co单原子被精确设计和构建为Li-的高效固定剂和催化剂。 S 电池。因此，采用S@S-Co-SACs/NSC正极的电池表现出高面积容量和循环稳定性。这项工作强调了SAC的电子结构在促进Li-S电池的实际应用中的重要作用。

更新日期：2023-08-17

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