基于2DMBene的双功能OER/ORR双金属原子催化剂的合理设计:一个DFT研究
Yiwei Mou1, Yanwei Wang1, Jin Wan1
1The School of Chemistry and Chemical Engineering, National Key Laboratory of Power Transmission Equipment Technology, Chongqing University, 174 Shazheng Street, Shapingba District, Chongqing City 400044, P. R. China. wangy@cqu.edu.cn.
Physical chemistry chemical physics : PCCP
|October 23, 2023
概括
2D MBenes上的新型双金属原子催化剂显示出对氧演化和还原反应的优良双功能活性,这对于金属空气电池至关重要. 这些无贵金属的催化剂为高效的能量储存提供了有希望的替代方案.
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
- 计算化学计算化学
背景情况:
- 开发低成本,高活性的氧演变反应 (OER) 和氧减少反应 (ORR) 的双功能催化剂对于推进金属空气电池至关重要.
- 现有的催化剂通常依赖于昂贵的贵金属,需要探索替代材料.
研究的目的:
- 从理论上设计和研究新型的二维 (2D) MBenes,用双金属原子作为高效的双功能OER/ORR电催化剂.
- 识别有前途的催化剂候选者,了解电子性质和催化活性之间的描述器关系.
主要方法:
- 密度函数理论 (DFT) 的计算被用来系统地研究一系列双金属原子吸附的MBenes (2TM/TM1TM2-Mo2B2O2,TM = Mn,Fe,Co,Ni).
- 对OER和ORR的计算过量的潜力与基准催化剂比较,例如IrO2 ((110) 和Pt ((111).
- 使用Bader电荷分析来建立催化活性的描述符.
主要成果:
- 一些双金属MBenes,包括2Ni-Mo2B2O2,FeCo-Mo2B2O2和CoNi-Mo2B2O2,表现出卓越的双功能OER/ORR催化活性.
- 这些催化剂对ORR的OER和Pt111的IrO2{\displaystyle IrO2}{\displaystyle OER}{\displaystyle Pt}{\displaystyle Pt}{\displaystyle Pt}{\displaystyle Pt}{\displaystyle Pt}}{\displaystyle Pt}{\displaystyle Pt}{\displaystyle Pt}{\displaystyle Pt}{\displaystyle Pt}{\displaystyle Pt}{\displaystyle Pt}{\displaystyle Pt}{\displaystyle Pt}{\text{\text{\text{\text{\text{\text}}}{\text{\text{\text{\text}}}{\text{\text{\text}}}{\text{\text{\text}}}{\text{\text{\text}}}{\text{\text}}}{\text{\text{\text}}}{\text{\text}}}{\text{\text}{\text}{\text}{\text}{\text{\text}{\text}}}}}}{\text{\text}}}}}
- 在双金属原子的巴德尔电荷和ORR超电位之间发现了线性相关性,以及与OER超电位的火山相关性.
结论:
- 研究的双金属MBenes代表了OER/ORR应用的高效,无贵金属的双功能电催化剂.
- 这项理论工作为设计用于储能技术的基于MBenes的先进电催化剂提供了宝贵的指导.
- 贝德电荷是预测和优化OER/ORR催化性能的有效描述器.
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