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Catalysis Letters

, Volume 148, Issue 10, pp 3126–3133 | Cite as

Water Adsorption and Decomposition on Co(0001) Surface: A Computational Study

  • Minhua Zhang
  • Heyuan Huang
  • Yingzhe Yu
Article

Abstract

Water adsorption and decomposition on the Co(0001) surface has been systematically studied by spin-polarized density functional theory calculations and atomic thermodynamics. H2O adsorption mechanism has been analyzed by partial density of states. The possible structure of adsorbed H2O molecules comprised of monomer-hexamer have been investigated and the phase diagram shows that only two configurations are stable thermodynamically: clean Co(0001) surface and H2O hexamer adsorption. The competition between the ability of a H2O molecule to bond with the substrate and its ability to act as a H-bond acceptor leads to the symmetry-breaking bond alteration in the hexamer structure. In addition, the interaction among adsorbed H2O molecules can help stabilize adsorption configurations by forming H-bonds. Presence of O species has a great influence on the decomposition of water and can significantly lower the activation barrier of H–OH bond cleavage.

Graphical Abstract

Keywords

Water adsorption Water decomposition Co(0001) surface First-principle 

Notes

Compliance with Ethical Standards

Conflict of interest

There is no conflict of interest about this article.

Supplementary material

10562_2018_2508_MOESM1_ESM.docx (7.1 mb)
Supplementary material 1 (DOCX 7228 KB)

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Copyright information

© Springer Science+Business Media, LLC, part of Springer Nature 2018

Authors and Affiliations

  1. 1.Key Laboratory for Green Chemical Technology of Ministry of Education, R&D Center for Petrochemical TechnologyTianjin UniversityTianjinPeople’s Republic of China
  2. 2.Collaborative Innovation Center of Chemical Science and EngineeringTianjinPeople’s Republic of China

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