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

Fronzi, M; Nolan, M

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

Fronzi, M

Nolan, M

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Publication Type:: Journal Article
Citation:: RSC Advances, 2017, 7 (89), pp. 56721 - 56731
Issue Date:: 2017-01-01

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Field	Value	Language
dc.contributor.author	Fronzi, M https://orcid.org/0000-0001-7855-9216	en_US
dc.contributor.author	Nolan, M	en_US
dc.date.issued	2017-01-01	en_US
dc.identifier.citation	RSC Advances, 2017, 7 (89), pp. 56721 - 56731	en_US
dc.identifier.uri	http://hdl.handle.net/10453/124868
dc.description.abstract	© 2017 The Royal Society of Chemistry. 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.	en_US
dc.relation.ispartof	RSC Advances	en_US
dc.relation.isbasedon	10.1039/c7ra11854f	en_US
dc.title	First-principles analysis of the stability of water on oxidised and reduced CuO(111) surfaces	en_US
dc.type	Journal Article
utslib.citation.volume	89	en_US
utslib.citation.volume	7	en_US
utslib.for	0205 Optical Physics	en_US
utslib.for	03 Chemical Sciences	en_US
pubs.embargo.period	Not known	en_US
pubs.organisational-group	/University of Technology Sydney
pubs.organisational-group	/University of Technology Sydney/Faculty of Science
utslib.copyright.status	open_access
pubs.issue	89	en_US
pubs.publication-status	Published	en_US
pubs.volume	7	en_US

Abstract:

© 2017 The Royal Society of Chemistry. 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.

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http://hdl.handle.net/10453/124868