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FeN₄嵌入式石墨烯对氧降解反应的位点近距离影响

Jiahang Li¹, Yizhe He², Benyuan Ma²

¹Key Lab for Special Functional Materials of Ministry of Education, School of Nanoscience and Materials Engineering, Henan University, Kaifeng 475004, China; Anhui Provincial Advanced Functional Composite Materials Collaborative Innovation Center, School of Physics and Electronic Information, Huaibei Normal University, Huaibei 235000, China.

Journal of colloid and interface science

|August 22, 2025

概括

靠近铁单原子催化剂 (Fe SAC) 显著增加氧降解反应 (ORR) 活性,提高性能高达1000倍. 对于设计先进的电催化剂来说, 了解这些位置接近效应是关键.

科学领域:

材料科学
电化学
计算化学

背景情况:

单原子催化剂 (SAC) 通过站点间相互作用提供可调节的催化性能.
在SAC中,对地点近距离效应的原子层次机制尚不清楚.
铁SAC (FeSAC) 对各种催化应用具有前景.

研究的目的:

对Fe SACs的氧降解反应 (ORR) 活性进行研究.
阐明Fe SAC中控制位点近距离效应的原子级机制.
确定用于预测Fe SAC中的ORR活动的描述符.

主要方法:

使用了恒定电位密度函数理论 (DFT) 的计算.
构建了双位点模型 (FeN₄ DSAC) 来模拟近距离效应.
进行了热力学分析以评估催化剂的稳定性和活性.

主要成果:

几乎所有的FeN₄DSAC都显示出增强或可比的稳定性.
对轴性OH结合的FeN₄ DSACs而言,该区域的接近显著调节了ORR活性,增强了多达10³倍.
确定了Fe d带中心,电荷状态和自旋磁矩为ORR活动的有效描述.

结论:

位置的接近是影响Fe SACs的ORR活性的一个关键因素.
这些发现为高性能单原子电催化剂的设计原则提供了宝贵的见解.
这项研究突出了利用场地近距离效应优化催化剂的潜力.

关键词:

不变的潜力密度函数理论计算氧降解反应单原子催化剂站点附近

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