用金属合的C3B单层作为/氧进化反应的有希望的电催化剂:一个结合密度功能理论和机器学习研究
Chen Chen1, Bo Xiao1, Zhengkun Qin2
1The Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, Yantai 264005, China.
ACS applied materials & interfaces
|August 18, 2023
概括
我们设计了新的金属化物,用于高效的和氧演化反应 (HER/OER). Ni/C3B和Pt/C3B显示出作为水分的双功能电催化剂的前景,以机器学习见解为指导.
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
- 计算化学的计算化学
背景情况:
- 高效的电催化剂用于演变减排 (HER) 和氧演变减排 (OER) 对于水的分裂至关重要.
- 金属化物是有前途的候选物,因为它们具有出色的性能特性.
研究的目的:
- 设计和研究过渡金属 (TM) 合C3B单层作为HER和OER的潜在电催化剂.
- 探索这些材料的催化活动的结构-属性关系.
主要方法:
- 用密度函数理论 (DFT) 的计算来研究电子和催化性能.
- 机器学习 (ML) 分析被用来确定影响电催化剂性能的关键因素.
主要成果:
- 用Fe,Ag,Re和Ir合的C3B表现出优异的HER活性,吸附的Gibbs自由能量接近零.
- 和Pt兴奋剂的C3B显示出卓越的OER活性 (超电位<0.44V) 和良好的HER活性 (<0.16V),表明其具有双功能能力.
- ML分析显示,OER性能与内在的TM特性相关,如d电子数,电子负性,原子半径和电离能.
结论:
- 提议Ni/C3B和Pt/C3B作为对整体水分的有希望的双功能电催化剂.
- 该研究提供了有价值的见解和设计策略,用于开发先进的TM-基电催化剂.
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