评估与N/C协调效应的La单原子催化剂的氧电极反应
Daomiao Wang1, Mengqi Liao1, Luya Jin1
1School of Materials Science and Engineering, Faculty of Materials Metallurgy and Chemistry, Jiangxi University of Science and Technology, Ganzhou 341000, People's Republic of China.
Inorganic chemistry
|November 29, 2023
概括
具有/碳协调性的兰单原子催化剂显示出作为可充电金属空气电池的双功能电催化剂的前景. 这些催化剂表现出优异的氧降解和演化反应性能.
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
- 计算化学计算化学
背景情况:
- 可充电的金属空气电池需要高效的双功能电催化剂用于氧气电极.
- 单原子催化剂由于最大化原子利用,提供高活性和选择性.
研究的目的:
- 为了研究与N/C (LaNC6-x@Gra) 协调的La单原子催化剂的双功能电催化活性.
- 通过密度函数理论 (DFT) 探索N/C协调对催化剂稳定性和电子结构的影响.
主要方法:
- 密度函数理论 (DFT) 的计算被用来研究LaNC6-x@Gra.
- 分析电子结构,吸附性能和催化活性.
- 在f-轨道中心,超电位和吸附自由能量之间建立了相关性.
主要成果:
- N/C 协调增强了合成和工作稳定性.
- N / C 协调对电子结构产生重大影响,影响吸附和催化活性.
- LaNC6-x@Gra表现出具有较低超电位的双功能活性:0.66 V用于氧气减少 (ηORR) 和0.43 V用于氧气演变 (ηOER).
结论:
- LaNC6-x@Gra表现出显著的双功能电催化活性.
- f-轨道中心和超电位之间的相关性是催化剂性能的一个有用的预测工具.
- 这些催化剂对可充电金属空气电池中的氧气电极具有前景.
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