构建单原子催化剂的N,O协同协调和应用到电催化O2减少
Jin-Hang Liu1, Huixiong Jiang1, Bokai Liao2
1Jiangxi Province Engineering Research Center of Ecological Chemical Industry, School of Chemistry and Chemical Engineering, Jiujiang University, Jiujiang 332005, China.
原子分散的单原子催化剂为燃料电池中的氧降解反应 (ORR) 提供了与相比具有成本效益的替代品. 密度函数理论确定了有前途的非贵金属催化剂,具有卓越的活性和稳定性,用于高效的能量转换.
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:
- 基于的催化剂对于燃料电池应用来说是昂贵的.
- 原子分散的单原子催化剂为提高能量转换效率提供了可行的替代方案.
- 氧降解反应 (ORR) 是燃料电池中的一个关键过程.
研究的目的:
- 设计和研究新型单原子催化剂 (TM-N2O2Cx) 的催化性能,用于电催化O2降解.
- 探索非贵金属替代品,以实现高效和稳定的燃料电池催化.
- 建立一个选策略来识别特殊的ORR催化剂.
主要方法:
- 密度函数理论 (DFT) 的计算被用来设计和评估一系列单原子催化剂 (TM=Sc-Zn).
- 研究了ORR的催化活性和反应机制 (离散性与关联性).
- 根据中间体的吸附自由能量来选催化剂,开发了一个火山图谱.
主要成果:
- TM-N2O2Cx催化剂在酸性介质中表现出极好的催化活性和稳定性.
- 八个催化剂 (Sc,Ti,V,Cr,Mn,Fe,Co,Ni) 显示出高效的4e-ORR通路.
- 基于 (Co) 和 (Ni) 的催化剂表现出特别高的性能,超电位低 (分别为0.44V和0.49V).
结论:
- 原子分散的TM-N2O2Cx催化剂是ORR的非贵金属替代品.
- 该研究提供了对反应机制的洞察,并确定了高度活性的Co和Ni催化剂.
- 基于DFT的选方法使用火山图片可以加速发现燃料电池的高效单原子催化剂.
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