Influence of a Cu–zirconia interface structure on CO2 adsorption and activation
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
Julkaistu sarjassa
Journal of Chemical PhysicsPäivämäärä
2021Tekijänoikeudet
© 2021 Author(s).
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.
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Julkaisija
American Institute of PhysicsISSN Hae Julkaisufoorumista
0021-9606Asiasanat
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https://converis.jyu.fi/converis/portal/detail/Publication/89813131
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This 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.Lisenssi
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