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Operando surface reconstruction steers the electrochemical CO2 reduction behaviors
Zhongyuan Guo1,2,3, Chaohuang Chen1,2, Yuhang Wang3
1State Key Laboratory of Soil Pollution Control and Safety, Zhejiang University, Hangzhou 310058, China. xujiang6@zju.edu.cn.
Chemical Communications (Cambridge, England)
|July 20, 2026
Summary
Understanding catalyst surface reconstruction is key for efficient electrochemical CO2 reduction. This review highlights theoretical methods to control catalyst structure for carbon neutrality and value-added chemical production.
Area of Science:
- Catalysis
- Electrochemistry
- Materials Science
Background:
- Electrochemical CO2 reduction (CO2RR) is vital for carbon neutrality and chemical synthesis.
- Surface reconstruction of electrocatalysts complicates active site identification and control.
- Cu- and Sn-based catalysts are crucial, with structure significantly impacting selectivity.
Purpose of the Study:
- To review the importance of dynamic structural evolutions in electrocatalysts.
- To focus on theoretical simulation methods for understanding surface reconstruction.
- To guide the rational design of next-generation catalysts for CO2RR.
Main Methods:
- Summarizing surface reconstruction mechanisms and their effects.
- Highlighting studies on surface coverage species during electrocatalysis.
- Simulating dynamic surface reconstruction and interfacial C-C coupling using theoretical methods.
Main Results:
- Surface reconstruction impacts microenvironments, morphology, and products.
- Theoretical simulations aid in deciphering surface species and dynamic reconstruction.
- Advanced methods enable understanding of interfacial C-C coupling.
Conclusions:
- Unraveling and harnessing surface reconstruction is essential for CO2RR.
- Future directions include in situ techniques, ML-assisted simulations, and reconstruction engineering.
- This review aims to accelerate catalyst design for CO2RR and other electrocatalytic systems.
