Eur. Phys. J. B (2018) 91: 185
https://doi.org/10.1140/epjb/e2018-90193-6

Regular Article

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

¹ College of Physics and Material Science, Henan Normal University, Xinxiang, Henan 453007, P.R. China
² Henan Quality Polytechnic, Pingdingshan 467000, P.R. China

^a e-mail: msh8586@163.com

Received: 21 March 2018
Received in final form: 31 May 2018
Published online: 3 August 2018

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.