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

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...

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Bibliographic Details
Published in:The European physical journal. B, Condensed matter physics Condensed matter physics, 2018, Vol.91 (8), p.1-10, Article 185
Main Authors: Ma, Jing-Jie, Wang, Li-Fang, Ma, Shu-Hong, Yang, Jie
Format: Article
Language:English
Subjects:
Adsorption
Catalysis
Complex Systems
Condensed Matter Physics
Dimers
First principles
Fluid- and Aerodynamics
Hydrogen bonds
Monomers
Physics
Physics and Astronomy
Regular Article
Solid State Physics
Surface chemistry
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Summary: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 H 2 O 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, H 2 O or hydroxyl.
ISSN:1434-6028
1434-6036
DOI:10.1140/epjb/e2018-90193-6