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Decoupling CO2 reduction and hydrogen evolution reactions on CuZn alloys by constructing asymmetric active
Shanlin Chen1,2, Haiyan Zhu1,2, Yuyuan Huang1,2
1Shaanxi Key Laboratory for Theoretical Physics Frontiers, Institute of Modern Physics, Northwest University, Xi'an, Shaanxi 710069, China. zhuhaiyan@nwu.edu.cn.
Introducing heteroatoms into copper-zinc (CuZn) alloys optimizes electrocatalyst performance for carbon dioxide reduction and hydrogen evolution. This engineering of the local microenvironment enhances catalytic activities by tuning intermediate adsorption via geometric and electronic effects.
Area of Science:
- Materials Science
- Electrochemistry
- Catalysis
Background:
- Copper-zinc (CuZn) binary alloys show promise as electrocatalysts.
- Understanding the mechanisms controlling CuZn alloy catalytic performance is crucial but remains challenging.
Purpose of the Study:
- To investigate the role of heteroatoms in CuZn alloy electrocatalysts.
- To elucidate the regulatory mechanisms governing catalytic activity and selectivity.
Main Methods:
- Construction of CuZnX model catalysts with heteroatoms (X = Si, P, S, Cl) at step edges.
- Utilizing theoretical calculations to analyze geometric and electronic effects of heteroatoms.
Main Results:
- Heteroatoms modulate the adsorption strength of the *H intermediate.
- Synergistic geometric and electronic effects optimize catalytic activities.
- Decoupled and enhanced activities for CO2RR and HER were observed.
Conclusions:
- Heteroatom incorporation provides a strategy for rational catalyst design.
- Local microenvironment engineering is key to developing high-performance alloy electrocatalysts.
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