通过缺陷提高 HER 的性能:对石墨烯上的 Fe 和 Ru 单原子催化剂进行比较的 DFT 研究
Hongyu Yang1, Xin Xia1, Shijie An1
1Beijing Laboratory of New Energy Storage Technology, North China Electric Power University Beijing 102206 China xxia@ncepu.edu.cn.
RSC advances
|March 11, 2025
概括
我们探索了和铁单原子催化剂在配合石墨烯的进化反应. 较低的协调点显示出较高的活性,指导了高效,无催化剂的设计.
科学领域:
- 材料科学 材料科学 材料科学
- 催化剂是一种催化剂.
- 能源转换 能源转换
背景情况:
- 开发用于演化反应 (HER) 的高效催化剂对于清洁能源生产至关重要.
- 单原子催化剂 (SAC) 提供最大的原子效率和高的催化性能.
- 添加的石墨烯是SACs的一个有前途的支持.
研究的目的:
- 系统地研究Ru和Fe SACs在添加的石墨烯上的HER活性.
- 了解缺陷配置对催化剂稳定性和性能的影响.
- 为设计高效,无 HER 催化剂提供见解.
主要方法:
- 使用密度函数理论 (DFT) 的计算.
- 研究了各种协调配置 (N到4N).
- 用火山图谱分析和Bader电荷分析来评估金属支相互作用和电子特性.
主要成果:
- 较低的协调位点 (N_pyrrolic,2N) 显示出更高的HER活性.
- 较高的协调 (4N) 导致更大的结构稳定性.
- Ru SACs@N_pyrrolic和Fe SACs@2N在低超电位 (0.26V和0.23V) 的情况下表现出色.
- 适度的正金属电荷状态优化了吸附/脱吸.
结论:
- 协调对N-化石墨烯上的SACs的电子和能量特性产生了关键的影响.
- 通过调整金属支相互作用,可以实现SAC的合理设计.
- 这些发现为开发高效,无Pt的SACs用于HER催化提供了宝贵的见解.
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