对CuCo双原子催化剂用于固定的理论研究
Miaomiao Han1, Yu Zhang1, Chenyu Zhang1
1School of Science, Huzhou University Huzhou Zhejiang 313000 China mmhan@zjhu.edu.cn.
RSC advances
|November 1, 2024
概括
这项研究探讨了有效的降解反应 (NRR) 的双原子催化剂. O-CuCo-N双原子催化剂在工业应用中表现出卓越的性能,选择性和耐用性.
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:
- 开发具有成本效益的催化剂以实现高效的降解反应 (NRR) 对工业应用至关重要.
- 双原子催化剂 (DAC) 在活动和原子利用方面比单原子催化剂 (SAC) 有潜在的优势.
研究的目的:
- 为了研究具有不同协调配置的异质核CuCo DAC的NRR性能.
- 为了比较CuCo DAC与SAC和同核双原子催化剂的NRR性能.
主要方法:
- 用密度函数理论 (DFT) 的计算来评估NRR性能.
- 分析包括CuCo DAC的各种协调配置.
主要成果:
- 这种O-CuCo-N DAC表现出优越的NRR性能.
- 反应通过交替途径进行,由侧面N2吸附启动.
- 限制速率的步骤是第一个化 (*NN* → *NHN*) 基布斯自由能量为0.55 eV.
结论:
- 对于NRR,O-CuCo-N DAC表现出极好的活性,选择性和耐用性.
- 和协调环境之间的协同效应提高了催化性能.
- 这种催化剂对工业NRR应用具有前景.
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