Show simple item record

dc.contributor.authorGell, Lars
dc.contributor.authorLempelto, Aku
dc.contributor.authorKiljunen, Toni
dc.contributor.authorHonkala, Karoliina
dc.date.accessioned2022-03-24T10:36:30Z
dc.date.available2022-03-24T10:36:30Z
dc.date.issued2021
dc.identifier.citationGell, L., Lempelto, A., Kiljunen, T., & Honkala, K. (2021). Influence of a Cu–zirconia interface structure on CO2 adsorption and activation. <i>Journal of Chemical Physics</i>, <i>154</i>(21), Article 214707. <a href="https://doi.org/10.1063/5.0049293" target="_blank">https://doi.org/10.1063/5.0049293</a>
dc.identifier.otherCONVID_89813131
dc.identifier.urihttps://jyx.jyu.fi/handle/123456789/80353
dc.description.abstractCO2 adsorption and activation on a catalyst are key elementary steps for CO2 conversion to various valuable products. In the present computational study, we screened different Cu–ZrO2 interface structures and analyzed the influence of the interface structure on CO2 binding strength using density functional theory calculations. Our results demonstrate that a Cu nanorod favors one position on both tetragonal and monoclinic ZrO2 surfaces, where the bottom Cu atoms are placed close to the lattice oxygens. In agreement with previous calculations, we find that CO2 prefers a bent bidentate configuration at the Cu–ZrO2 interface and the molecule is clearly activated being negatively charged. Straining of the Cu nanorod influences CO2 adsorption energy but does not change the preferred nanorod position on zirconia. Altogether, our results highlight that CO2 adsorption and activation depend sensitively on the chemical composition and atomic structure of the interface used in the calculations. This structure sensitivity may potentially impact further catalytic steps and the overall computed reactivity profile.en
dc.format.mimetypeapplication/pdf
dc.language.isoeng
dc.publisherAmerican Institute of Physics
dc.relation.ispartofseriesJournal of Chemical Physics
dc.rightsIn Copyright
dc.subject.otherthermodynamic cycles
dc.subject.otherinterface properties
dc.subject.otherdensity functional theory
dc.subject.othernanorods
dc.subject.othercatalysts and catalysis
dc.subject.othernanoparticles
dc.titleInfluence of a Cu–zirconia interface structure on CO2 adsorption and activation
dc.typearticle
dc.identifier.urnURN:NBN:fi:jyu-202203242040
dc.contributor.laitosKemian laitosfi
dc.contributor.laitosDepartment of Chemistryen
dc.contributor.oppiaineFysikaalinen kemiafi
dc.contributor.oppiaineNanoscience Centerfi
dc.contributor.oppiainePhysical Chemistryen
dc.contributor.oppiaineNanoscience Centeren
dc.type.urihttp://purl.org/eprint/type/JournalArticle
dc.type.coarhttp://purl.org/coar/resource_type/c_2df8fbb1
dc.description.reviewstatuspeerReviewed
dc.relation.issn0021-9606
dc.relation.numberinseries21
dc.relation.volume154
dc.type.versionpublishedVersion
dc.rights.copyright© 2021 Author(s).
dc.rights.accesslevelopenAccessfi
dc.relation.grantnumber329977
dc.relation.grantnumber307623
dc.subject.ysotermodynamiikka
dc.subject.ysotiheysfunktionaaliteoria
dc.subject.ysokatalyytit
dc.subject.ysonanohiukkaset
dc.subject.ysohiilidioksidi
dc.subject.ysohiilidioksidin talteenotto ja varastointi
dc.subject.ysozirkoniumoksidi
dc.subject.ysokupari
dc.subject.ysoadsorptio
dc.format.contentfulltext
jyx.subject.urihttp://www.yso.fi/onto/yso/p14558
jyx.subject.urihttp://www.yso.fi/onto/yso/p28852
jyx.subject.urihttp://www.yso.fi/onto/yso/p15480
jyx.subject.urihttp://www.yso.fi/onto/yso/p23451
jyx.subject.urihttp://www.yso.fi/onto/yso/p4728
jyx.subject.urihttp://www.yso.fi/onto/yso/p24009
jyx.subject.urihttp://www.yso.fi/onto/yso/p25174
jyx.subject.urihttp://www.yso.fi/onto/yso/p19074
jyx.subject.urihttp://www.yso.fi/onto/yso/p13395
dc.rights.urlhttp://rightsstatements.org/page/InC/1.0/?language=en
dc.relation.doi10.1063/5.0049293
dc.relation.funderResearch Council of Finlanden
dc.relation.funderResearch Council of Finlanden
dc.relation.funderSuomen Akatemiafi
dc.relation.funderSuomen Akatemiafi
jyx.fundingprogramAcademy Programme, AoFen
jyx.fundingprogramAcademy Programme, AoFen
jyx.fundingprogramAkatemiaohjelma, SAfi
jyx.fundingprogramAkatemiaohjelma, SAfi
jyx.fundinginformationThis work was funded by the Academy of Finland under Project Nos. 329977 and 307623 and the University of Jyväskylä. The electronic structure calculations were made possible by the computational resources provided by the CSC—IT Center for Science, Espoo, Finland (https://www.csc.fi/en/), and the Finnish Grid and Cloud Infrastructure.
dc.type.okmA1


Files in this item

Thumbnail

This item appears in the following Collection(s)

Show simple item record

In Copyright
Except where otherwise noted, this item's license is described as In Copyright