articleJournal of the American Chemical SocietySep 12, 2022Closed access

Dynamic Stability of Copper Single-Atom Catalysts under Working Conditions

XBXiaowan BaiXZXunhua ZhaoYZYehui ZhangCLChongyi LingYZYipeng Zhou

Southeast University · The University of Texas at Austin · +1 more institution

PubMed
Indexed incrossrefpubmed

Abstract

The long-term stability of single-atom catalysts is a major factor affecting their large-scale commercial application. How to evaluate the dynamic stability of single-atom catalysts under working conditions is still lacking. Here, taking a single copper atom embedded in N-doped graphene as an example, the “constant-potential hybrid-solvation dynamic model” is used to evaluate the reversible transformation between copper single atoms and clusters under realistic reaction conditions. It is revealed that the adsorption of H is a vital driving force for the leaching of the Cu single atom from the catalyst surface. The more negative the electrode potential, the stronger the adsorption of H. As a result, the…

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292
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11.94
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100%
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Authors

7

Topics & keywords

Topics
Keywords
  • Chemistry
  • Catalysis
  • Copper
  • Atom (system on chip)
  • Adsorption
  • Cluster (spacecraft)
  • Chemical physics
  • Inorganic chemistry
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