在单原子催化剂中,通过首次协调外工程来平衡双电子氧气减少中的活动和选择性
Kai Sun1, Ruihu Lu1, Yuge Liu1
1School of Chemical Sciences, University of Auckland, Auckland, 1010, New Zealand.
Angewandte Chemie (International ed. in English)
|December 6, 2024
概括
这项研究提高了使用改性单原子催化剂的过氧化 (H2O2) 生产选择性. 将-键替换为-氧键减弱了中间吸附,提高了H2O2的产量.
科学领域:
- 电化学 电化学 电化学
- 材料科学 材料科学 材料科学
- 催化剂是一种催化剂.
背景情况:
- 电化学的两电子氧降解反应 (2e-ORR) 是可持续生产过氧化 (H2O2) 的一个有前途的途径.
- 选择性挑战来自于竞争的四电子ORR路径,限制H2O2产量并要求高超电位.
研究的目的:
- 研究单原子催化剂 (Co-N-C) 调节协调球对H2O2选择性的影响.
- 使用DFT计算和实验验证,了解催化剂结构,电子特性和2e-ORR路径之间的关系.
主要方法:
- 第一原则密度函数理论 (DFT) 计算以建模催化剂活性位点 (Co-NxOy).
- 合成具有Co-NxOy位点的N-doped碳支持催化剂.
- 在流电池中对催化活性和H2O2选择性的电化学评估.
主要成果:
- 德富特预测,用Co-O债券取代Co-N会削弱*OOH吸附,提高2e-ORR的选择性.
- 实验验证证证实,具有Co-NxOy位点的催化剂可以提高H2O2的选择性.
- 一个跨-Co-N2O2催化剂表现出高活性和选择性,达到12.86的生产率和100小时的稳定性.
结论:
- 调节单个Co原子的协调环境对于选择性H2O2生产至关重要.
- Co-N-O活跃站点提供了一个有前途的策略,以克服2e-ORR的选择性限制.
- 这项工作为高效和稳定的电化学H2O2合成提供了一条途径.
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