Long-Range Oxygen Spillover at the Cu/CeO2 Interface
Boyang Li1, Jianrui Zhang1, Emiel J M Hensen2
1School of Chemistry, Engineering Research Center of Energy Storage Materials and Devices of Ministry of Education, National Innovation Platform (Center) for Industry-Education Integration of Energy Storage Technology, Xi'an Jiaotong University, Xi'an 710049, China.
JACS Au
|February 27, 2026
Summary
Researchers observed dynamic reverse oxygen spillover (ROS) in copper on ceria catalysts. This phenomenon, driven by metal-support interactions, affects catalyst stability and performance, offering new insights for catalyst design.
Area of Science:
- Catalysis
- Materials Science
- Surface Chemistry
Background:
- Reverse oxygen spillover (ROS) from ceria (CeO2) to supported metals significantly influences catalyst properties.
- Understanding ROS is crucial for designing stable and efficient metal/oxide catalysts.
Purpose of the Study:
- To investigate the dynamic, long-range ROS phenomenon at the Cu/CeO2 interface.
- To elucidate the mechanistic pathways and influencing factors of ROS.
Main Methods:
- First-principles calculations.
- Ab initio and deep-potential molecular dynamics (DPMD) simulations.
Main Results:
- Observed a novel long-range dynamic ROS phenomenon at the Cu/CeO2 interface.
- Identified ROS initiation via interfacial lattice oxygen transfer and sequential migration through oxygen vacancies.
- DPMD simulations showed ROS persistence over larger scales, with larger Cu nanoparticles exhibiting enhanced ROS.
Conclusions:
- Mechanistic insights into long-range ROS behaviors are vital for preparing oxide-supported metal catalysts.
- The study highlights the dynamic nature of ROS and its dependence on metal nanoparticle size.
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