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Updated: Sep 13, 2025

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在Bi₂O₂上超低屏障CO氧化S支持的单原子催化剂:机械洞察和电子描述器

Xingchen Jin¹, Ruoqi Zhang¹, Delu Gao¹

¹College of Physics and Electronics, Shandong Normal University, Jinan, Shandong 250014, China.

The journal of physical chemistry letters

|July 29, 2025

概括

研究了Bi2O2S支持的单个过渡金属原子的高效一氧化碳 (CO) 氧化. 第9组和第10组金属在CO氧化的超低激活障碍下表现出色,提供了新的催化剂设计原则.

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.
表面化学表面化学

背景情况:

有效的一氧化碳 (CO) 氧化对于环境修复和工业过程至关重要.
单原子催化剂 (SAC) 由于最大限度地利用原子,提供了高效率和选择性.
Bi2O2S是一种新兴的支材料,具有独特的电子特性.

研究的目的:

研究由Bi2O2S支持的各种单个过渡金属原子 (TM1) 上的CO氧化机制和动力学.
确定控制CO氧化催化活性的关键电子描述符.
探索Bi2O2S支持的SACs在环境催化中的潜力.

主要方法:

密度函数理论 (DFT) 的计算被用来建模反应路径.
最初的分子动力学模拟用于研究反应动力学.
进行了电子结构分析,以将描述符与催化障碍相关联.

主要成果:

在大多数TM1催化剂中,CO氧化主要遵循Eley-Rideal机制.
氧化碳的激活障碍在3.6~43.7kJ/mol之间.
9组 (Co,Rh,Ir) 和10组 (Ni,Pt) 的金属表现出优越的性能,阻隔值低于10kJ/mol.
确定了两个电子描述符,静态O-TM1键稳定性和动态轨道中心移动,并与激活障碍相关联.

结论:

支持Bi2O2S的单原子催化剂对高效的CO氧化具有显著的潜力.
对于特定的过渡金属,实现了超低的激活障碍,突出了它们的环境应用前景.
识别的电子描述器为开发下一代单原子催化剂提供了有价值的设计原则.

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