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Oxidation of the hexagonal Mo2C(101) surface by H2O dissociative adsorption

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Abstract

Oxidation of the hexagonal Mo2C(101) surface by H2O dissociative adsorption was investigated using periodic density functional theory. At coverage (θH2O) up to 0.5 ML, all H2O molecules adsorb on the top of surface MoA atoms, while further H2O adsorption relies only on hydrogen bonding at θH2O > 0.5 ML. Up to 0.5 ML coverage, H2O dissociation into surface OH is very facile and exothermic, and the dissociation of OH into O + H can establish equilibrium. Surface O can easily react with H2O to generate surface OH. The most abundant oxygenate species on Mo2C(101) should be surface OH instead of surface O atoms. The highest coverage of surface OH is 0.5 ML. These results provide new insight into the understanding of surface compositions on Mo2C under an H2O environment, and surface OH rather than surface O atoms should play an essential role in mechanisms of many related reactions.

Graphical abstract: Oxidation of the hexagonal Mo2C(101) surface by H2O dissociative adsorption

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Publication details

The article was received on 13 Apr 2017, accepted on 21 May 2017 and first published on 22 May 2017


Article type: Paper
DOI: 10.1039/C7CY00728K
Citation: Catal. Sci. Technol., 2017, Advance Article
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    Oxidation of the hexagonal Mo2C(101) surface by H2O dissociative adsorption

    X. Tian, T. Wang and H. Jiao, Catal. Sci. Technol., 2017, Advance Article , DOI: 10.1039/C7CY00728K

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