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Catalytic reduction of NO by CO molecules over Ni-doped graphene: a DFT investigation

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Abstract

The aim of the present study is to study the catalytic activity of Ni-doped graphene in the reduction of NO by CO molecules. The adsorption energies, geometric parameters, reaction barriers, and thermodynamic properties are calculated using the M06-2X density functional. The results suggest that the reaction proceeds in two steps, initiated by the co-adsorption of two CO molecules over the surface, followed by the addition of NO molecules to form a stable (OCON)2 intermediate. Next, by overcoming a small activation energy, a N2 molecule is formed which can easily desorb from the surface due to its negligible adsorption energy. Finally, two CO2 molecules are formed over the surface, which need a negligible activation energy. According to our results, Ni-doped graphene can be used as a potential catalyst for NO reduction by CO molecules. These theoretical results could be also useful in practical applications for the removal of toxic NO and CO molecules.

Graphical abstract: Catalytic reduction of NO by CO molecules over Ni-doped graphene: a DFT investigation

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Publication details

The article was received on 06 Jul 2017, accepted on 02 Oct 2017 and first published on 02 Oct 2017


Article type: Paper
DOI: 10.1039/C7NJ02436C
Citation: New J. Chem., 2017, Advance Article
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    Catalytic reduction of NO by CO molecules over Ni-doped graphene: a DFT investigation

    M. D. Esrafili and N. Saeidi, New J. Chem., 2017, Advance Article , DOI: 10.1039/C7NJ02436C

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