Understanding the charge transfer effects of single atoms for boosting the performance of Na-S batteries

• Published in: Nature communications 2024-04, Vol.15 (1), p.3325-3325, Article 3325
• Main Authors: Lei, Yao-Jie, Lu, Xinxin, Yoshikawa, Hirofumi, Matsumura, Daiju, Fan, Yameng, Zhao, Lingfei, Li, Jiayang, Wang, Shijian, Gu, Qinfen, Liu, Hua-Kun, Dou, Shi-Xue, Devaraj, Shanmukaraj, Rojo, Teofilo, Lai, Wei-Hong, Armand, Michel, Wang, Yun-Xiao, Wang, Guoxiu
• Format: Article
• Language: English
• Subjects: 147/135; 147/137; 639/301/299/886; 639/301/299/891; 639/4077/4079/891; Catalysts; Charge transfer; Charging; Electrochemical analysis; Electrochemistry; Electrodes; Electron transport; Electrostatic properties; Humanities and Social Sciences; Ions; Machine learning; Manganese; multidisciplinary; Polysulfides; Room temperature; Science; Science (multidisciplinary); Single atom catalysts; Sodium; Sodium sulfur batteries; Sulfur
• ISSN: 2041-1723; 2041-1723
• DOI: 10.1038/s41467-024-47628-3

The effective flow of electrons through bulk electrodes is crucial for achieving high-performance batteries, although the poor conductivity of homocyclic sulfur molecules results in high barriers against the passage of electrons through electrode structures. This phenomenon causes incomplete reactions and the formation of metastable products. To enhance the performance of the electrode, it is important to place substitutable electrification units to accelerate the cleavage of sulfur molecules and increase the selectivity of stable products during charging and discharging. Herein, we develop a single-atom-charging strategy to address the electron transport issues in bulk sulfur electrodes. The establishment of the synergistic interaction between the adsorption model and electronic transfer helps us achieve a high level of selectivity towards the desirable short-chain sodium polysulfides during the practical battery test. These finding indicates that the atomic manganese sites have an enhanced ability to capture and donate electrons. Additionally, the charge transfer process facilitates the rearrangement of sodium ions, thereby accelerating the kinetics of the sodium ions through the electrostatic force. These combined effects improve pathway selectivity and conversion to stable products during the redox process, leading to superior electrochemical performance for room temperature sodium-sulfur batteries. Efficient charge transfer in sulfur electrodes is a crucial challenge for sodium-sulfur batteries. Here, the authors developed a machine-learning-assisted approach to quickly identify effective single-atom catalysts that enhance selectivity for short-chain sodium polysulfides, leading to improved battery performance.