对Mo2N的理论研究支持过渡金属单原子催化剂用于OER/ORR双功能电催化
Long Lin1,2, Xiaoqin Long1, Xinyu Yang1
1Henan Key Laboratory of Materials on Deep-Earth Engineering, School of Materials Science and Engineering, Henan Polytechnic University, Jiaozuo 454000, China.
Physical chemistry chemical physics : PCCP
|September 6, 2023
概括
我们设计了高效的双功能催化剂,用于氧减少 (ORR) 和氧演化 (OER) 反应. Au@Mo2N表现出卓越的稳定性和导电性,显示出可再生能源技术的巨大潜力.
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可再生能源的储存和转换至关重要.
- 过渡金属化物 (TMN) 为电化学应用提供独特的电子和物理化学性能.
研究的目的:
- 设计和评估基于2D-Mo2N的新型单原子催化剂 (SAC),用于双功能氧降解反应 (ORR) 和氧演化反应 (OER).
- 研究不同过渡金属 (TM) 原子对基于Mo2N的SACs的催化性能的影响.
主要方法:
- 密度函数理论 (DFT) 的计算被用来设计和分析一系列TM@Mo2N单原子催化剂.
- 评估了ORR和OER的稳定性,导电性和电催化活性.
主要成果:
- TM@Mo2N催化剂表现出极好的稳定性和导电性,促进了电子转移.
- Au@Mo2N显示出优异的双功能催化活性,对OER (0.36V) 和ORR (0.4V) 均具有较低的超电位.
结论:
- Au@Mo2N被认为是ORR和OER非常有前途的双功能电催化剂.
- 这项研究为开发先进的过渡金属双功能电催化剂提供了可行的策略,有可能取代燃料电池中的传统催化剂.
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