Theoretical study of a CuCo dual-atom catalyst for nitrogen fixation
Miaomiao Han1, Yu Zhang1, Chenyu Zhang1
1School of Science, Huzhou University Huzhou Zhejiang 313000 China mmhan@zjhu.edu.cn.
RSC Advances
|November 1, 2024
Summary
This study explores dual-atom catalysts for efficient nitrogen reduction reactions (NRR). The O-CuCo-N dual-atom catalyst shows superior performance, selectivity, and durability for industrial applications.
Area of Science:
- Materials Science
- Electrochemistry
- Catalysis
Background:
- Developing cost-effective catalysts for efficient nitrogen reduction reaction (NRR) is crucial for industrial applications.
- Dual-atom catalysts (DACs) offer potential advantages in activity and atom utilization over single-atom catalysts (SACs).
Purpose of the Study:
- To investigate the NRR performance of heteronuclear CuCo DACs with varying coordination configurations.
- To compare the NRR performance of CuCo DACs against SACs and homonuclear dual-atom catalysts.
Main Methods:
- Density functional theory (DFT) calculations were employed to assess NRR performances.
- Analysis included various coordination configurations of CuCo DACs.
Main Results:
- The O-CuCo-N DAC demonstrated superior NRR performance.
- The reaction proceeds via an alternating pathway initiated by side-on N2 adsorption.
- The rate-limiting step is the first hydrogenation (*NN* → *NHN*) with a Gibbs free energy of 0.55 eV.
Conclusions:
- The O-CuCo-N DAC exhibits excellent activity, selectivity, and durability for NRR.
- The synergistic effect between Cu and the coordination environment enhances catalytic performance.
- This catalyst holds promise for industrial NRR applications.
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