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Pd/Pt embedded CN monolayer as efficient catalysts for CO oxidation


Single atom catalysts (SACs) based on 2D materials are identified to be efficient in many catalytic reaction. In this work, the catalytic performance of Pd/Pt embedded planar carbon nitride (CN) for CO oxidation, has been investigated via spin-polarized density functional theory calculations. We find that Pd/Pt can be firmly anchored in the porous CN monolayer due to the strong hybridization between Pd/Pt-d orbitals and adjacent N-2p orbitals. The resulting high adsorption energy and large diffusion barrier of Pd/Pt, ensuring the remarkable stability of the catalyst Pd/Pt@CN during CO oxidation reaction. The three distinct CO reaction mechanisms, namely, Eley-Rideal (ER), Langmuir-Hinshelwood (LH), and Tri-molecular Eley-Rideal (TER), are taken into consideration comparatively. Intriguingly, the oxidation reaction on Pd@CN prefers to proceed through the less common TER mechanism, where two CO molecules and one O2 molecule need to cross a small reaction barrier of 0.48 eV, and finally dissociate into two CO2 molecules. However, the LH mechanism is the most relevant one on Pt@CN with a rate-limiting reaction barrier of 0.68 eV. Moreover, the origin of SAC’s reactivity enhancement is the electronic "acceptance-donation" interaction caused by orbital hybridization between Pd/Pt and preadsorbed O2/CO. Our findings are expected to widen the catalytic application of carbon based 2D materials.

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Publication details

The article was received on 21 Aug 2019, accepted on 14 Oct 2019 and first published on 23 Oct 2019

Article type: Paper
DOI: 10.1039/C9CP04636D
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript

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    Pd/Pt embedded CN monolayer as efficient catalysts for CO oxidation

    Y. Rao and X. Duan, Phys. Chem. Chem. Phys., 2019, Accepted Manuscript , DOI: 10.1039/C9CP04636D

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