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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.

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Summary
This summary is machine-generated.

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.

Keywords:
Cu/CeO2deep-potential molecular dynamicsdynamic evolutionreverse oxygen spillover

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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.