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Pt-Poisoning-Free Efficient CO Oxidation on Pt3Co Supported on MgO(100): An Ab Initio Study

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Materials Research Centre, Indian Institute of Science, Bangalore 560012, India
Cite this: ACS Catal. 2015, 5, 3, 1826–1832
Publication Date (Web):February 11, 2015
https://doi.org/10.1021/cs501911r
Copyright © 2015 American Chemical Society

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    Abstract

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    Late-transition-metal-doped Pt clusters are prevalent in CO oxidation catalysis, as they exhibit better catalytic activity than pure Pt, while reducing the effective cost and poisoning. However, completely eliminating the critical problem of Pt poisoning still poses a big challenge. Here, we report for the first time that, among the bimetallic clusters ((Pt3M where M = Co, Ni, and Cu)/MgO(100)), the CO adsorption site inverts for Pt3Co/MgO(100) from Pt to Co, due to the complete uptake of Pt d-states by lattice oxygen. While this resolves the problem of Pt poisoning, good reaction kinetics are predicted through low barriers for Langmuir–Hinshelwood and Mars van Krevelen (MvK) mechanisms of CO oxidation for Pt3Co/MgO(100) and Li-doped MgO(100), respectively. Li doping in MgO(100) compensates for the charge imbalance caused by a spontaneous oxygen vacancy formation. Pt3Co/Li-doped MgO(100) stands out as an exceptional CO oxidation catalyst, giving an MvK reaction barrier as low as 0.11 eV. We thereby propose a novel design strategy of d-band center inversion for CO oxidation catalysts with no Pt poisoning and excellent reaction kinetics.

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    The following file is available free of charge on the ACS Publications website at DOI: 10.1021/cs501911r.

    • Details of the tetrahedral geometry of pristine Pt4, L-H mechanism reaction pathway on Pt4, Pt3Ni, and Pt3Cu, and potential energy surface scanning of the CO adsorption and the MvK mechanism of CO oxidation by lattice oxygen on Pt3Co/Li-doped MgO(100) (PDF)

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