增强双功能氧气电催化剂的双层单原子催化剂的轴工程
Xinge Wu1, Wenzhu Tan1, Zhaoying Yang1
1College of Sciences, Northeastern University, Shenyang 110819, China.
Physical chemistry chemical physics : PCCP
|September 5, 2025
概括
带有轴联体的双层单原子催化剂 (SAC) 显示了氧减和演化反应的增强稳定性和双功能活性. 这种设计克服了单层SAC的局限性,为高效的电催化剂铺平了道路.
科学领域:
- 材料科学
- 电化学
- 催化剂
背景情况:
- 单原子催化剂 (SAC) 对于电催化非常重要,但单轴联体的单层催化剂缺乏稳定性.
- 轴联体工程是提高SAC性能的一个关键策略.
研究的目的:
- 设计和选具有增强稳定性和双功能氧降低 (ORR) 和氧演化 (OER) 活性的新型双层SAC.
- 研究轴性非金属原子在稳定BSAC和优化催化性能中的作用.
主要方法:
- 用不同的金属 (Sc-Zn) 和轴联体 (C,N,O,P,S,Se) 对60个BSAC候选物的高通量密度功能理论 (DFT) 选.
- 分析电子结构以了解增强催化活性的机制.
主要成果:
- 确定了FeN4-P-Mn4 (P-FeMn) 和FeN4-C-Mn4 (C-FeMn) 作为ORR/OER的高活性双功能电催化剂.
- 对ORR (0.27-0.37V) 和OER (0.31-0.42V) 实现了较低的超电位.
- 轴性P/C原子诱导了旋转转变,并削弱了金属-氧轨道杂交,增强了活性.
结论:
- 与单层SAC相比,具有轴联体工程的双层SAC具有更高的稳定性和双功能催化活性.
- 设计的BSAC为开发高效和稳定的氧气电催化剂提供了一个有前途的平台.
- 这项研究提供了用于能源应用的先进单原子催化剂设计的新策略.
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