单原子和二原子催化剂的活性和稳定性,用于O2降解反应
Naiwrit Karmodak1,2, Jens K Nørskov1
1CatTheory Center, Dept. of Physics, Technical University of Denmark, 2800, Kongens Lyngby, Denmark.
Angewandte Chemie (International ed. in English)
|September 27, 2023
概括
研究人员通过计算选了氧降解反应 (ORR) 的催化剂. --碳单原子催化剂 (SAC) 和各种二原子催化剂 (DAC) 在可再生能源应用中显示出有前途的稳定性和活性.
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
- 计算化学的计算化学
背景情况:
- 推进可再生能源技术需要高效和成本效益的催化剂,用于氧降解反应 (ORR).
- 化石墨烯是开发新型ORR催化剂的有希望的支持材料.
研究的目的:
- 为了计算选单原子催化剂 (SAC) 和二原子催化剂 (DAC) 的ORR.
- 在含有缺陷的化石墨烯上从第一排过渡元素中识别有前途的金属剂.
- 在各种pH条件下评估催化剂的稳定性和活性.
主要方法:
- 开发了一种计算催化剂选方法.
- 采用了第一原则来计算形成能量.
- 使用中介结合自由能量的微动力建模来评估反应途径.
主要成果:
- 确定了四种有前途的SAC和十五种具有高估计的催化活性的DAC,在0.8V与RHE之间.
- --碳 (MnNC) SAC在酸性和性介质中表现出极好的稳定性.
- 在四原子空位点上的四个DAC (MnMn,FeFe,CoCo,MnNi) 在广泛的pH范围内显示出显著的稳定性.
结论:
- 计算选有效地识别了潜在的ORR催化剂.
- MnNC SAC和几个DAC为高效的ORR催化提供了可行的选择.
- 催化剂的稳定性是一个关键因素,一些候选产品比其他产品具有更广泛的适用性.
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