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对于金属有机框架上的电催化演变反应的受体化策略:理论见解

Jiake Fan¹, Lei Yang¹, Hui Li¹

¹Institute for Computation in Molecular and Materials Science, School of Chemistry and Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, China. zhuwh@njust.edu.cn.

Physical chemistry chemical physics : PCCP

|November 11, 2024

概括

在金属有机框架中的过渡金属位点的被动化增强了演化反应 (CER) 的电催化剂. 这一战略提高了处理含废水的催化剂活性和选择性.

科学领域:

电化学电化学电化学
材料科学材料科学材料科学
催化剂是一种催化剂.

背景情况:

演化反应 (CER) 对于处理化学生产中含有的废水至关重要.
目前的电催化剂,主要是维度稳定的阳极 (DSA),通常依赖于昂贵的贵金属.
减少稀有金属含量和提高催化性能是关键的挑战.

研究的目的:

通过使用金属有机框架 (MOFs) 来改进CER的被动化过渡金属站点战略.
在被动化前后,在过渡金属 (TM) 和硫 (S) 位点探索CER机制.
评估H受体化MOFs对CER的催化活性和选择性.

主要方法:

利用密度函数理论 (DFT) 来系统地研究CER过程.
在被动化前后分析了TM₃(THT)₂ (TM = Mn,Fe,Co,Ni,Tc,Ru,Rh,Pd,Re,Os,Ir,Pt) 的电子结构.
计算了Gibbs自由能量和理论上的超潜力,用于CER和氧演化反应 (OER).

主要成果:

被动化显著改善了所有研究的催化剂的CER催化性能.
H-受体化Re₃(THT) ₂对CER表现出极好的活性和选择性,吉布斯自由能量为-0.085 eV.
电子结构分析显示,最佳的CER性能来自激活Cl,使吸附率降至最低,这归因于S p-轨道与Cl p-轨道的重叠.

结论:

在MOF中过渡金属位点的被动化是提高CER电催化性能的有效策略.
H-被动化Re₃(THT) ₂显示出CER的优越活性和选择性,为贵金属催化剂提供了一个有希望的替代品.
这些发现提供了通过控制表面相互作用来设计高效的废水处理电催化剂的见解.

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