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

Jing-Jie Ma, Li-Fang Wang, Shu-Hong Ma () and Jie Yang
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Jing-Jie Ma: College of Physics and Material Science, Henan Normal University
Li-Fang Wang: College of Physics and Material Science, Henan Normal University
Shu-Hong Ma: College of Physics and Material Science, Henan Normal University
Jie Yang: College of Physics and Material Science, Henan Normal University

The European Physical Journal B: Condensed Matter and Complex Systems, 2018, vol. 91, issue 8, 1-10

Abstract: 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.

Keywords: Solid; State; and; Materials (search for similar items in EconPapers)
Date: 2018
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DOI: 10.1140/epjb/e2018-90193-6

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