Single Pt atom supported on penta-graphene as an efficient catalyst for CO oxidation

Literature Information

Publication Date 2019-05-20
DOI 10.1039/C9CP02306B
Impact Factor 3.676
Authors

Ranganathan Krishnan, Shiuan-Yau Wu, Hsin-Tsung Chen


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Abstract

Single-atom catalysts (SACs) have gained special attention due to their unique performances in CO oxidation. Herein, a single Pt atom supported on penta-graphene (Pt/PG) was explored as a SAC towards CO oxidation by applying spin-polarized first-principles calculations. The possible mechanisms for CO oxidation by O2 on Pt/PG, including two traditional mechanisms, Eley–Rideal (ER) and Langmuir–Hinshelwood (LH), and a new tri-molecular Eley–Rideal (TER) mechanism, are illustrated. Our computations revealed that the direct ER pathway (O2 + CO → O + CO2) and TER pathway (2CO + O2 → OCO–OCO → 2CO2) with activation energies of 0.11–0.20 eV and 0.35 eV for the rate-limiting step, respectively, were more preferable than the LH pathway (0.45 eV). The TER pathway was proposed as the most favored pathway since the adsorption of CO was much stronger than the adsorption of O2, allowing for the ER pathway to be restrained. This finding demonstrated that Pt/PG as a single-atom catalyst exhibited an excellent catalytic activity toward CO oxidation and provided a new strategy for the design of single-atom catalysts based on penta-graphene.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
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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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