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Issue 11, 2016
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DFT investigation of Ni-doped graphene: catalytic ability to CO oxidation

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Herein, CO oxidation on Ni-doped graphene (Ni-Gr) is investigated by first-principle calculations. The strong binding energy (−7.57 eV) of the Ni atom at a single vacancy in graphene and high energy barrier (3.41 eV) for Ni atom mobility in graphene suggest that graphene is stable even after Ni doping, which avoids the problem of metal clustering. The stronger binding interaction between Ni-Gr and O2 than that between Ni-Gr and CO can prevent CO poisoning to Ni-Gr. To explore the catalytic effect of CO oxidation on Ni-Gr, both the Eley–Rideal (ER) and Langmuir–Hinshelwood (LH) mechanisms are investigated. The overall energy barrier at 0 K for the LH and ER mechanisms is 0.63 and 0.77 eV, respectively. At 298.15 K, the overall energy barrier for the LH mechanism decreases to 0.58 eV, whereas that for the ER mechanism increases to 0.88 eV, which implies that CO oxidation on Ni-Gr prefers to proceed via the LH mechanism kinetically. Our results show that the studied system, Ni-Gr, has chemical stability against metal clustering and CO poisoning, and it is a promising catalyst for CO oxidation at mild temperatures. This study provides a good theoretical guideline for the development of Ni-Gr based CO oxidation catalysts.

Graphical abstract: DFT investigation of Ni-doped graphene: catalytic ability to CO oxidation

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Publication details

The article was received on 30 Mar 2016, accepted on 09 Sep 2016 and first published on 12 Sep 2016

Article type: Paper
DOI: 10.1039/C6NJ00924G
Citation: New J. Chem., 2016,40, 9361-9369
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    DFT investigation of Ni-doped graphene: catalytic ability to CO oxidation

    X. Xu, J. Li, H. Xu, X. Xu and C. Zhao, New J. Chem., 2016, 40, 9361
    DOI: 10.1039/C6NJ00924G

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