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Optimizing Ru Metallene Catalytic Cathodes via Compressive Strain Engineering for an Improved Li-CO2 Battery
Tengwen Yan1,2, Yao Liu1,2, Jinhui Zhang1,2
1Institute of Zhejiang University-Quzhou, Quzhou 324000, China.
ACS Applied Materials & Interfaces
|August 2, 2025
Summary
Strain engineering on Ruthenium (Ru) metallenes significantly enhances their performance as cathode catalysts in Lithium-CO2 batteries. Ru-2 metallene shows optimal CO2 adsorption and lowest overpotential, improving battery efficiency.
Area of Science:
- Materials Science
- Electrochemistry
- Catalysis
Background:
- Ruthenium (Ru)-based catalysts show promise for Lithium-CO2 batteries.
- Strain regulation is a key strategy for enhancing catalyst activity.
Purpose of the Study:
- To investigate the effect of lattice strain on Ru metallenes as cathode catalysts for Li-CO2 batteries.
- To elucidate the mechanism of strain regulation on catalytic activity.
Main Methods:
- First-principles calculations were used to study seven strained Ru metallenes (RuX, X = ±6, ±4, ±2, 0%).
- Analysis included structure, electronic properties, adsorption energies, reaction thermodynamics, and electrochemical performance.
Main Results:
- Lattice expansion shifted the d-band center upwards, strengthening CO2 adsorption.
- A linear relationship between CO2 activation and lattice strain was observed.
- Tensile strain progressively improved CO2 activation on RuX.
- Ru-2 metallene exhibited the lowest reaction energy (0.93 eV) and overpotential (0.85 V).
Conclusions:
- Strain regulation effectively enhances the catalytic performance of Ru metallenes in Li-CO2 batteries.
- Ru-2 metallene demonstrates superior catalytic activity due to optimized CO2 adsorption and reaction pathways.
- This study provides insights for designing advanced metal catalysts for energy storage applications.
