电化学CO2的锡基催化剂的不同活动转移减少:单原子与多原子结构的pH依赖性行为
Yuhang Wang1,2, Di Zhang1, Bin Sun3
1Advanced Institute for Materials Research (WPI-AIMR), Tohoku University, Sendai, 980-8577, Japan.
单原子和多原子锡催化剂在电化学二氧化碳减少到酸的过程中表现出相反的pH依赖性能. 需要不同的策略来优化不同催化剂结构的*OCHO结合能量.
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
- 计算化学的计算化学
背景情况:
- 基于锡 (Sn) 的催化剂对于电化学二氧化碳减排反应 (CO2RR) 到酸至关重要.
- 单原子 (Sn-N-C) 和多原子 (SnOx,SnSx) 锡催化剂的pH依赖性性能仍然不太清楚.
- 结构敏感性显著影响CO2RR中的催化剂行为.
研究的目的:
- 阐明CO2RR中单原子和多原子锡催化剂的pH依赖性.
- 研究结构灵敏度对不同pH条件下的催化剂性能的影响.
- 为优化基催化剂用于酸生产提供见解.
主要方法:
- 从实验文献中对2300多个CO2RR催化剂进行大规模数据挖掘.
- 最初的计算和机器学习力场加速分子动力学模拟.
- pH场合建模和试验验证转换频率和电流密度.
主要成果:
- 观察到Sn-N4-C和多原子Sn催化剂之间的OCHO结合强度的电场反应对比.
- 在*OCHO形成时不同的二极矩变化导致了相反的pH依赖火山演化.
- 实验结果与中性和性条件的理论预测一致.
结论:
- 这项研究揭示了单原子和多原子锡催化剂的明显的pH依赖性行为.
- 对*OCHO结合能量的优化策略必须根据特定的催化剂结构量身定制.
- 了解结构灵敏度是推动高效电化学二氧化碳减排的关键.
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