Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 20, Issue 31, Pages 20661-20668Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c8cp03916j
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Funding
- National Natural Science Foundation of China [21673040]
- Natural Science Foundation of Fujian Province [2016J01052]
- Qishan Scholarship Program of Fuzhou University [XRC-17055]
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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 O-2 on M-PMA is investigated. Based on electronic structure analysis, O-2 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.
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