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

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dc.contributor.authorFronzi, Marco
dc.contributor.authorNolan, Michael
dc.contributor.funderNational Natural Science Foundation of Chinaen
dc.contributor.funderScience Foundation Irelanden
dc.contributor.funderEuropean Commissionen
dc.contributor.funderEuropean Cooperation in Science and Technologyen
dc.date.accessioned2017-12-18T12:51:42Z
dc.date.available2017-12-18T12:51:42Z
dc.date.issued2017-12-15
dc.date.updated2017-12-18T12:42:39Z
dc.description.abstractWe 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.en
dc.description.sponsorshipNational Natural Science Foundation of China (No. 51323011); European Commission (through the COST Action CM1104 “Reducible Metal Oxides, Structure and Function”)en
dc.description.statusPeer revieweden
dc.description.versionPublished Versionen
dc.format.mimetypeapplication/pdfen
dc.identifier.citationFronzi, M. and Nolan, M. (2017) 'First-principles analysis of the stability of water on oxidised and reduced CuO(111) surfaces', RSC Advances, 7(89), pp. 56721-56731. doi: 10.1039/C7RA11854Fen
dc.identifier.doi10.1039/C7RA11854F
dc.identifier.endpage56731en
dc.identifier.issn2046-2069
dc.identifier.issued89en
dc.identifier.journaltitleRSC Advancesen
dc.identifier.startpage56721en
dc.identifier.urihttps://hdl.handle.net/10468/5186
dc.identifier.volume7en
dc.language.isoenen
dc.publisherRoyal Society of Chemistryen
dc.relation.projectinfo:eu-repo/grantAgreement/SFI/SFI US Ireland R&D Partnership/14/US/E2915/IE/SusChEM: Using theory-driven design to tailor novel nanocomposite oxides for solar fuel production/en
dc.rights© The Royal Society of Chemistry 2017. This article is licensed under a Creative Commons Attribution 3.0 Unported Licenseen
dc.rights.urihttp://creativecommons.org/licenses/by/3.0/en
dc.subjectCopper oxidesen
dc.subjectDensity functional theoryen
dc.subjectOxygen vacancy sitesen
dc.subjectWater adsorptionen
dc.subjectOxygen vacancy stabilizationen
dc.subject~Tyndall National Institute - Journal Articles~en
dc.titleFirst-principles analysis of the stability of water on oxidised and reduced CuO(111) surfacesen
dc.typeArticle (peer-reviewed)en
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