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优化聚硫化物和单原子催化剂之间的s-p轨道重叠,以实现高效的硫还氧反应

Guangxuan Wu¹, Tongfeng Liu¹, Zhoujie Lao²

¹School of Materials Science and Engineering, Tianjin University, Tianjin, 300350, People's Republic of China.

Angewandte Chemie (International ed. in English)

|December 15, 2024

概括

一个新的描述符,s-p轨道重叠度 (OOD),准确地预测室温硫电池中的催化剂性能. 这一发现使得设计先进的催化剂,用于高容量的储能,成为可能.

科学领域:

材料科学材料科学材料科学
电化学电化学电化学
催化剂是一种催化剂.

背景情况:

支持P块金属碳的单原子催化剂 (C-SACs) 对室温硫电池 (RT Na-S) 是有前途的.
了解聚硫化物 (NaPS) 和p-块C-SAC之间的电子相互作用对于优化电池性能至关重要.
目前对电子层面相互作用的理解限制了对催化剂设计和电催化活性的精确控制.

研究的目的:

提出并验证s-p轨道重叠度 (OOD) 作为评估RT Na-S电池中的p块C-SAC的描述符.
研究s-p OOD与减少硫 (SRR) 和氧化硫 (SOR) 反应的催化活性之间的关系.
为了证明使用OOD描述符设计的催化剂在实现高性能RT Na-S电池方面的有效性.

主要方法:

在NaPS中的Na与p块C-SAC中的p轨道之间的s-p轨道重叠度 (OOD) 的理论计算.
对不同C-SACs的OOD,穿效应和反应能量障碍的比较,包括补充石墨烯 (NG) 和NG支持的InN4 (NG-InN4) 和InN5 (NG-InN5) SACs.
使用设计的NG-InN5 SAC,对RT Na-S袋式电池进行电化学测试.

主要成果:

用添加的石墨烯支持的InN5 (NG-InN5) SACs表现出最大的s-p OOD.
与其他催化剂相比,NG-InN5 SAC表现出最弱的穿效应和SRR和SOR的最低能量障碍.
带有NG-InN5催化剂的Na-S袋式电池实现了490.7mAhg-1的高容量,在2Ag-1时达到96%的库伦比效率,电解质/硫比低4.5μlmg-1.1,在2Ag-1时达到高容量490.7mAhg-1.

结论:

s-p轨道重叠度 (OOD) 作为RT Na-S电池中NaPS和p轨道主导催化剂之间的相互作用的有效描述器.
拟议的描述器有助于合理设计高级C-SAC用于高性能硫电池.
这项工作为精确控制催化剂协调环境和用于下一代能源存储的电催化活动提供了新的途径.

关键词:

它们的轨道重叠.单个原子催化剂的p-块 s-p杂交方式的混合化.- 硫电池的使用情况

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