由β12-博洛芬支持的双功能二原子位点催化剂,用于高效的氧化演化和还原反应
Jia Liu1, Minjing Zhang1, Si-Dian Li1
1Key Laboratory of Materials for Energy Conversion and Storage of Shanxi Province, Key Laboratory of Chemical Biology and Molecular Engineering of the Education Ministry, Institute of Molecular Science, Shanxi University, Taiyuan, 030006, China. lisidian@sxu.edu.cn.
Physical chemistry chemical physics : PCCP
|December 12, 2023
概括
这项研究探讨了用于清洁能源应用的烯双原子催化剂. 铁二原子位点对氧和反应表现出色的双功能性能,性能优于单原子催化剂.
科学领域:
- 材料科学 材料科学 材料科学
- 电化学 电化学 电化学
- 催化剂是一种催化剂.
背景情况:
- 高效的双功能催化剂对于金属空气电池等可持续能源技术至关重要.
- 氧进化反应 (OER) 和氧减少反应 (ORR) 是这些设备中的关键过程.
- 烯为开发新型催化材料提供了一个有前途的平台.
研究的目的:
- 为了研究具有双孔部位的3D过渡金属覆盖β12-烯的催化性能.
- 探索它们作为二元原子位点催化剂 (DASC) 的潜力,用于进化反应 (HER),OER和ORR.
- 为评估DASC性能提出一个新的描述符.
主要方法:
- 用过渡金属功能化的β12-博洛芬的计算研究.
- 对HERs,OERs和ORRs的催化活性分析.
- 基于Bader收费的新型描述符的开发和验证.
主要成果:
- 烯作为DASC的稳定平台,性能优于单原子催化剂 (SAC).
- 在β12-博洛芬上的FeNi DASC对OERs (0.43V) 和ORRs (0.55V) 显示出出色的双功能活性.
- 使用Bader电荷的新描述器准确地预测了DASC的性能,超过了d-band中心和ICOHP等传统方法.
结论:
- Fe-Ni对烯的协同效应通过优化OH结合和激活来增强催化活性.
- 烯上的DASC是设计高效的双功能电催化剂的有希望的策略.
- 拟议的巴德电荷描述器为指导催化剂设计提供了更可靠的工具.
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