Single Pt atom stabilized on nitrogen doped graphene: CO oxidation readily occurs via the tri-molecular Eley–Rideal mechanism
Literature Information
Xilin Zhang, Guoliang Xu, Tianxing Wang, Dongwei Ma, Lin Yang
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 + O2 → OCO–OCO → 2CO2) 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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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.










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