Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 17, Issue 30, Pages 20006-20013Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c5cp01922b
Keywords
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Funding
- National Natural Science Foundation of China [11174070, 11474086, 51401078, U1304518]
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Single-atom catalysts, especially with single Pt atoms, have attracted more and more attention due to their high catalytic activity for CO oxidation. The outstanding stability and catalytic activity of a single Pt atom supported on nitrogen doped graphene (Pt/NG) are revealed using first-principles calculations. We find that the stability of a Pt atom on the NG can be promoted by picking an appropriate doping configuration. The exceptionally stable Pt/NG catalyst exhibits excellent catalytic activity for CO oxidation via a new tri-molecular Eley-Rideal mechanism (2CO + O-2 -> OCO-OCO -> 2CO(2)) with an energy barrier of 0.16 eV for the rate-limiting step of OCO-OCO dissociation, which is more preferable than the other two normal Langmuir-Hinshelwood and Eley-Rideal mechanisms.
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