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dc.contributor.authorSvenum, Ingeborg-Helene
dc.contributor.authorHerron, Jeffrey A.
dc.contributor.authorMavrikakis, Manos
dc.contributor.authorVenvik, Hilde Johnsen
dc.identifier.citationTopics in catalysis. 2020, 63 (7-8), 750-761.en_US
dc.description.abstractThe co-adsorption of hydrogen and carbon monoxide on Pd3Ag(111) alloy surfaces has been studied as a model system for Pd-Ag alloys in membrane and catalysis applications using periodic density functional theory calculations (PW91-GGA). We explored the effects of Pd–Ag surface composition, since segregation of silver towards and away from the surface has been suggested to explain the experimentally observed changes in H2 activation, CO inhibition and reactivity. We found that CO pre-adsorbed on the surface weakens the adsorption of H on Pd3Ag(111) alloy surfaces irrespective of whether the surface termination corresponds to the bulk Pd3Ag composition, or is purely Pd-terminated. A higher coverage of H with CO present is obtained for the Pd-terminated surface; this surface also exhibits a larger range of chemical potentials for co-adsorbed hydrogen and CO. The barrier for H2 activation increases with increasing CO coverage, but the surface composition has the largest impact on H2 activation at intermediate CO coverage. The results imply that Pd-based membranes with typically ~ 23 wt% Ag are less prone to CO poisoning if the surface becomes Pd-terminated.en_US
dc.publisherSpringer Natureen_US
dc.rightsNavngivelse 4.0 Internasjonal*
dc.titlePd3Ag(111) as a Model System for Hydrogen Separation Membranes: Combined Effects of CO Adsorption and Surface Termination on the Activation of Molecular Hydrogenen_US
dc.typePeer revieweden_US
dc.typeJournal articleen_US
dc.source.journalTopics in catalysisen_US
dc.description.localcodeOpen Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit

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Except where otherwise noted, this item's license is described as Navngivelse 4.0 Internasjonal