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Issue 89, 2017
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First-principles analysis of the stability of water on oxidised and reduced CuO(111) surfaces

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Abstract

We use first-principles density functional theory calculations including the Hubbard + U correction (PBE + U) on Cu-3d states to investigate the interaction of water with a CuO(111) surface. We compute adsorption energies and the stability of different water coverages, with a particular focus on the interaction of water with oxygen vacancy sites, and how vacancy stabilization occurs. We study the energetics, geometry and electronic structure of relevant configurations, finding that there are only small changes to the local geometry around the water adsorption site(s) and the electronic properties. The inclusion of van der Waals interactions has no significant impact on the stability of water on CuO(111). We extend the analysis to include realistic environmental conditions within the ab initio atomistic thermodynamics framework, which allows us to assess the stability of the water/copper-oxide system as a function of ambient conditions, and focus on three important surface processes: water adsorption/desorption on the stoichiometric surface, conditions for dissociation, and oxygen vacancy stabilization.

Graphical abstract: First-principles analysis of the stability of water on oxidised and reduced CuO(111) surfaces

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Publication details

The article was received on 27 Oct 2017, accepted on 30 Nov 2017 and first published on 15 Dec 2017


Article type: Paper
DOI: 10.1039/C7RA11854F
Citation: RSC Adv., 2017,7, 56721-56731
  • Open access: Creative Commons BY license
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    First-principles analysis of the stability of water on oxidised and reduced CuO(111) surfaces

    M. Fronzi and M. Nolan, RSC Adv., 2017, 7, 56721
    DOI: 10.1039/C7RA11854F

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