NiO Matrix Decorated by Ru Single Atoms: Electron-Rich Ru-Induced High Activity and Selectivity toward Electrochemical N 2 Reduction.
Xiang HuangJiong WangChangming ZhaoLi-Yong GanHu XuPublished in: The journal of physical chemistry letters (2023)
Developing a single-atom catalyst with electron-rich active sites is a promising strategy for catalyzing the electrochemical N 2 reduction reaction (NRR). Herein, we choose NiO(001) as a model template and deposit a series of single transition metal (TM) atoms with higher formal charges to create the electron-rich active centers. Our first-principles calculations show that low-valent Ru (+2) on NiO(001) can significantly activate N 2 , with its oxidation states varying from +2 to +4 throughout the catalytic cycle. The Ru/NiO(001) catalyst exhibits the best activity with a relatively low limiting potential of -0.49 V. Furthermore, under NRR operating conditions, the Ru site is primarily occupied by *N 2 rather than *H, indicating that NRR overwhelms the hydrogen evolution reaction and thus exhibits excellent selectivity. Our work highlights the potential of designing catalysts with electron-rich active sites for NRR.
Keyphrases
- electron transfer
- energy transfer
- highly efficient
- transition metal
- ionic liquid
- reduced graphene oxide
- gold nanoparticles
- solar cells
- molecularly imprinted
- room temperature
- molecular dynamics
- metal organic framework
- electron microscopy
- carbon dioxide
- diabetic rats
- human health
- visible light
- risk assessment
- high resolution