A1 Journal article (refereed)
Influence of a Cu–zirconia interface structure on CO2 adsorption and activation (2021)

Gell, L., Lempelto, A., Kiljunen, T., & Honkala, K. (2021). Influence of a Cu–zirconia interface structure on CO2 adsorption and activation. Journal of Chemical Physics, 154(21), Article 214707. https://doi.org/10.1063/5.0049293

JYU authors or editors

Publication details

All authors or editorsGell, Lars; Lempelto, Aku; Kiljunen, Toni; Honkala, Karoliina

Journal or seriesJournal of Chemical Physics



Publication year2021

Publication date07/06/2021


Issue number21

Article number214707

PublisherAmerican Institute of Physics

Publication countryUnited States

Publication languageEnglish


Publication open accessNot open

Publication channel open access

Publication is parallel published (JYX)https://jyx.jyu.fi/handle/123456789/80353

Web address of parallel published publication (pre-print)https://chemrxiv.org/articles/preprint/Influence_of_a_Cu-Zirconia_Interface_Structure_on_CO2_Adsorption_and_Activation/14176523/1


CO2 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.

Keywordscarbon dioxidecarbon capture and storageadsorptioncatalystsnanoparticlescopperzirconium dioxidethermodynamicsdensity functional theory

Free keywordsthermodynamic cycles; interface properties; density functional theory; nanorods; catalysts and catalysis; nanoparticles

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Ministry reportingYes

Reporting Year2021

JUFO rating1

Last updated on 2024-03-04 at 20:17