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Single Pd atomic catalyst on Mo2CO2 monolayer (MXene): unusual activity for CO oxidation by trimolecular Eley–Rideal mechanism

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Abstract

The geometric stability, electronic structure and catalytic properties of a single Pd atom deposited on a pristine Mo2CO2 monolayer and a defective Mo2CO2 monolayer with an oxygen vacancy (denoted as Pd/OV–Mo2CO2) are systematically investigated through density functional theory. We find that the oxygen vacancy (OV) can stabilize the single Pd atom and make the Pd/OV–Mo2CO2 system an excellent mono-dispersed atomic catalyst. The Pd dopant serves as an active center which makes the intermediates react productively around it. Three reaction mechanisms are considered for CO oxidation to test the catalytic activity of Pd/OV–Mo2CO2, which exhibits high activity for CO oxidation via a tri-molecular Eley–Rideal (TER) mechanism with a rate-limiting energy barrier of 0.49 eV. The pre-adsorbed CO molecules on the Pd dopant could transfer electrons to the O2-2π* orbitals, which would promote O2 molecule activation and induce O–O bond scission. This work demonstrates that the defective monolayer MXene may serve as a promising sort of support to fabricate single atomic catalysts (SACs) for CO oxidation or other reactions, agreeing well with the experimental reports, which opens up a new avenue for the design and fabrication of SACs of MXene-based materials.

Graphical abstract: Single Pd atomic catalyst on Mo2CO2 monolayer (MXene): unusual activity for CO oxidation by trimolecular Eley–Rideal mechanism

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Publication details

The article was received on 22 Oct 2017, accepted on 03 Jan 2018 and first published on 04 Jan 2018


Article type: Paper
DOI: 10.1039/C7CP07161B
Citation: Phys. Chem. Chem. Phys., 2018, Advance Article
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    Single Pd atomic catalyst on Mo2CO2 monolayer (MXene): unusual activity for CO oxidation by trimolecular Eley–Rideal mechanism

    C. Cheng, X. Zhang, M. Wang, S. Wang and Z. Yang, Phys. Chem. Chem. Phys., 2018, Advance Article , DOI: 10.1039/C7CP07161B

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