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Interaction of water with stepped Co(0001): how is it different from flat Co(0001)?

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Abstract

The adsorption and dissociation of water monomer and dimer on stepped Co(0001) surface were studied by means of first-principles calculations. Present results indicate that the adsorption strength of water is greatly enhanced by the presence of step, while the activity of water monomer dissociation does not exhibit a noticeable improvement. Nevertheless, water dimer partial dissociation on stepped Co(0001) is more active than on flat Co(0001), and the promotion of oxygen atom on O–H bond cleavage of H2O is more prominent on stepped surface than on flat Co(0001). The findings reveal the importance of low coordinated surface atoms on metallic catalysts and the vital role of surface rippling on water dissociation. Together with previous reports, the activity of water dissociation on cobalt-based catalytic surfaces depends dominantly on O-containing species like oxygen atom, H2O or hydroxyl.

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Authors and Affiliations

  1. College of Physics and Material Science, Henan Normal University, Xinxiang, Henan, 453007, P.R. China

    Jing-Jie Ma, Li-Fang Wang, Shu-Hong Ma & Jie Yang

  2. Henan Quality Polytechnic, Pingdingshan, 467000, P.R. China

    Jing-Jie Ma

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  1. Jing-Jie Ma
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  2. Li-Fang Wang
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  3. Shu-Hong Ma
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Correspondence to Shu-Hong Ma.

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Supplementary material in the form of one pdf file available from the Journal web page at https://doi.org/10.1140/epjb/e2018-90193-6

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Ma, JJ., Wang, LF., Ma, SH. et al. Interaction of water with stepped Co(0001): how is it different from flat Co(0001)?. Eur. Phys. J. B 91, 185 (2018). https://doi.org/10.1140/epjb/e2018-90193-6

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