单原子 Zn (101) 表面上的 CO 电还原机制:通往 C2 产品的途径
Yixin Wang1, Ming Zheng1, Xin Zhou1
1MIIT Key Laboratory of Critical Materials Technology for New Energy Conversion and Storage, School of Chemistry and Chemical Engineering, Harbin Institute of Technology, Harbin 150001, China.
Molecules (Basel, Switzerland)
|June 28, 2023
概括
单原子合金 (SAA) 在电催化减少二氧化碳 (CO2RR) 方面表现有前途. DFT预测Cu/Zn和Pd/ZnSAA对乙等C2产品具有高活性和选择性.
科学领域:
- 电化学和催化剂的应用
- 材料科学 材料科学 材料科学
- 计算化学计算化学
背景情况:
- 电催化减少二氧化碳 (CO2RR) 对于储存可再生能源至关重要.
- 电极材料的特性决定了CO2RR活动和选择性.
- 单原子合金 (SAA) 提供高原子效率和独特的催化性能.
研究的目的:
- 使用DFT预测Cu/Zn (101) 和Pd/Zn (101) SAA对CO2RR的稳定性和催化活性.
- 为了阐明C2产品形成的机制.
- 确定有前途的SAA,以实现高效和选择性的二氧化碳转化.
主要方法:
- 密度函数理论 (DFT) 的计算.
- 在Cu/Zn (101) 和Pd/Zn (101) 表面上研究单原子反应场所.
- 对反应机制和中间吸附的分析.
主要成果:
- Cu/Zn (101) 和Pd/Zn (101) SAA具有预测的稳定性和高的催化活性.
- 通过*CHOCO中间体进行的二氧化碳二重化有利于C2产品的形成,并抑制竞争反应.
- 在SAA中的协同效应导致独特的中间吸附和对C2产品的高选择性,特别是低电压下的乙.
结论:
- 酸,特别是基于的酸,显示出选择性二氧化碳电还原的巨大潜力.
- *CHOCO中间体在促进C2通路方面发挥着关键作用.
- 这些发现为设计先进的二氧化碳电催化剂提供了理论基础.
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