电催化水分裂的富勒支持的单原子催化剂:进展,挑战和机器学习前景
Chun-Xiang Li1,2, Shu-Ling Tong2, De-Sheng Ma2
1College of Food Science and Technology, Henan University of Technology, Zhengzhou 450001, China.
Molecules (Basel, Switzerland)
|December 11, 2025
概括
富勒烯支持的单原子催化剂 (SAC) 为水分解提供了可持续的替代方案,减少了对贵金属的依赖. 机器学习有助于设计高效和稳定的生产SAC.
科学领域:
- 材料科学 材料科学 材料科学
- 催化剂是一种催化剂.
- 电化学 电化学 电化学
背景情况:
- 富勒支持的单原子催化剂 (SAC) 正在成为用于电催化水分裂的贵金属催化剂的替代品.
- 富勒烯具有独特的稳定性,导电性和表面化学性,可增强金属原子分散和催化活性.
研究的目的:
- 系统地审查基于富勒的SAC用于电催化整体水分解的最新进展.
- 突出这些催化剂的设计,合成,性能和应用.
- 探索机器学习在加速催化剂发现方面的潜力.
主要方法:
- 关于基于富勒的SACs的最新文献的审查.
- 分析结构,电子和催化性能.
- 集成密度函数理论,过渡状态建模和数据驱动技术.
- 关于用于催化剂预测和选的机器学习辅助框架的建议.
主要成果:
- 与过渡金属 (Pt,Ru,V) 结合的富勒 (C60,C24) 显示出优越的演变反应 (HER) 和氧演变反应 (OER) 活性.
- 这些基于富勒的SAC表现出双功能性和独特的自旋选择性催化途径.
- 机器学习和高通量模拟可以有效地探索富勒金属组合的庞大结构空间.
结论:
- 基于富勒烯的SAC为开发高效,稳定和可扩展的电催化剂提供了一个有希望的途径,用于可持续的生产.
- 一种机器学习辅助的方法可以加速高性能烯基SAC的合理设计和选.
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