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

文献情報

出版日 2019-05-20

DOI 10.1039/C9CP02306B

インパクトファクター 3.676

著者

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

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要旨

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.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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