调整Cu催化剂的酸硬性性质,用于选择性酸电还原
Ruhan Wang1,2, Shunhan Jia1,2, Limin Wu1,2
1Beijing National Laboratory for Molecular Sciences, CAS Laboratory of Colloid and Interface and Thermodynamics, CAS Research/Education Center for Excellence in Molecular Sciences, Center for Carbon Neutral Chemistry, Institute of Chemistry, Chinese Academy of Sciences, Beijing, 100190, China.
Angewandte Chemie (International ed. in English)
|January 24, 2025
概括
氧化改性铜催化剂增强了电催化酸盐的减少,以实现可持续的氨合成. 这一突破提高了绿色氨生产的效率和选择性.
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:
- 电催化降解反应 (NO3RR) 对于绿色氨 (NH3) 合成和能量储存至关重要.
- 在NO3RR的挑战包括有限的质子和中间脱落,阻碍高活性和选择性.
研究的目的:
- 开发一种策略,以提高催化剂在性NO3RR中的性能.
- 调查修饰剂对Cu催化剂酸硬性性质的影响.
主要方法:
- 密度函数理论 (DFT) 计算以确定最佳的催化剂修饰剂.
- 用氧化 (BaO) 改性Cu催化剂的实验合成和表征.
- 在各种条件下进行电催化性能测试.
主要成果:
- DFT确定BaO是最佳的修饰剂,改善了关键NO3RR步骤 (*NO质子化, *NH3脱氧化) 的吉布斯自由能量.
- 用BaO修改的Cu催化剂实现了NH3的97.3%法拉代克效率,产率为356.9 mmol h-1 gcat-1.
- 催化剂在各种潜在和酸盐度中表现出高稳定性.
结论:
- BaO 修改有效调整 Cu 的电子状态,并优化中间吸附/质子化/脱附.
- 修改后的催化剂为电催化酸盐转化为氨的过程提供了出色的性能.
- 这项工作为高效和选择性的绿色氨合成提供了有希望的途径.
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