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Issue 31, 2018
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Phosphomolybdic acid supported single-metal-atom catalysis in CO oxidation: first-principles calculations

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Abstract

CO oxidation on phosphomolybdic acid (H3PMo12O40, PMA) supported single-metal atom (M = Pt, Au, Co, Cu, Fe, Ir, Ni, Os, Pd, Ag, Rh, and Ru) (M-PMA) catalysts is studied by density-functional-theory (DFT) calculations. Adsorption of CO and O2 on M-PMA is investigated. Based on electronic structure analysis, O2 is activated by the single-metal-atom active center. The Langmuir–Hinshelwood mechanism is systematically explored for CO oxidation on M-PMA, and it is found that M-PMAs have high reactivity toward CO oxidation. The Mars–van Krevelen mechanism is also investigated and it is shown to be less likely to be responsible. Our DFT findings will provide useful insight for designing stable, highly active heteropolyacid-supported single-metal-atom catalysts.

Graphical abstract: Phosphomolybdic acid supported single-metal-atom catalysis in CO oxidation: first-principles calculations

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Publication details

The article was received on 20 Jun 2018, accepted on 18 Jul 2018 and first published on 18 Jul 2018


Article type: Paper
DOI: 10.1039/C8CP03916J
Citation: Phys. Chem. Chem. Phys., 2018,20, 20661-20668
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    Phosphomolybdic acid supported single-metal-atom catalysis in CO oxidation: first-principles calculations

    M. Yu, Y. Feng, L. Gao and S. Lin, Phys. Chem. Chem. Phys., 2018, 20, 20661
    DOI: 10.1039/C8CP03916J

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