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Ab Initio Study of Water Interaction with a Cu Surface
KTH, School of Engineering Sciences (SCI), Theoretical Physics, Condensed Matter Theory. KTH, School of Biotechnology (BIO), Centres, Albanova VinnExcellence Center for Protein Technology, ProNova.ORCID iD: 0000-0001-7531-3210
KTH, School of Engineering Sciences (SCI), Theoretical Physics, Condensed Matter Theory. KTH, School of Biotechnology (BIO), Centres, Albanova VinnExcellence Center for Protein Technology, ProNova.ORCID iD: 0000-0002-2076-5911
2010 (English)In: Langmuir, ISSN 0743-7463, E-ISSN 1520-5827, Vol. 26, no 21, 16267-16270 p.Article in journal (Refereed) Published
Abstract [en]

We have performed a first principles investigation of water interaction with a Cu surface. The calculated surface energy of a Cu(100) slab is in reasonable agreement with experimental data. The energy of water dissociation is in agreement with experiment. The results of the ab initio calculations are compared to experimental data on hydrogen partial pressure. It is concluded that Cu(OH)(ads) is formed due to a reaction between Cu and anoxic water. The energy of the Cu(100) slab with OH and H adsorbed is lower than the energy of the same slab with an adsorbed water molecule.

Place, publisher, year, edition, pages
2010. Vol. 26, no 21, 16267-16270 p.
National Category
Materials Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-26216DOI: 10.1021/la101374rISI: 000283519300012Scopus ID: 2-s2.0-78049241573OAI: oai:DiVA.org:kth-26216DiVA: diva2:399479
Funder
Swedish Research Council
Note
QC 20110222Available from: 2011-02-22 Created: 2010-11-21 Last updated: 2017-12-11Bibliographically approved

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Belonoshko, A. B.Rosengren, Anders

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