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Issue 15, 2013
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Methane formation from the hydrogenation of carbon dioxide on Ni(110) surface – a density functional theoretical study

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Abstract

The complete hydrogenation mechanisms of CO2 are explored on Ni(110) surface catalyst using density functional theory. We have studied the possible hydrogenation mechanism to form product methane from the stable adsorption–co-adsorption intermediates of CO2 and H2 on Ni(110) surface. Our computations clearly elucidate that the mechanism for the formation of methyl, methoxy and methane moieties from carbon dioxide on the nickel catalyst. Moreover, our studies clearly show that the methane formation via hydroxyl carbonyl intermediate requires a lower energy barrier than via carbon monoxide and formate intermediates on the Ni(110) surface.

Graphical abstract: Methane formation from the hydrogenation of carbon dioxide on Ni(110) surface – a density functional theoretical study

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Publication details

The article was received on 13 Dec 2012, accepted on 21 Feb 2013 and first published on 22 Feb 2013


Article type: Paper
DOI: 10.1039/C3CP44495C
Phys. Chem. Chem. Phys., 2013,15, 5701-5706

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    Methane formation from the hydrogenation of carbon dioxide on Ni(110) surface – a density functional theoretical study

    P. Bothra, G. Periyasamy and S. K. Pati, Phys. Chem. Chem. Phys., 2013, 15, 5701
    DOI: 10.1039/C3CP44495C

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