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Influence of a Cu-Zirconia Interface Structure on CO2 Adsorption and Activation

preprint
submitted on 07.03.2021, 12:28 and posted on 09.03.2021, 05:52 by Lars Gell, Aku Lempelto, toni Kiljunen, Karoliina Honkala
We have screened different Cu-ZrO2 interface structures and analysed the influence of the interface structure on CO2 binding strength using density functional theory calculations. Our results demonstrate that a Cu nanorod favours one position on both tetragonal and monoclinic ZrO2 surfaces, where the bottom Cu atoms are placed close the lattice oxygens. CO2 prefers a bent bidentate configuration at the interface and the molecule is clearly activated being negatively charged. 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.

Funding

Academy of Finland 329977, 307623 and University of Jyväskylä

History

Email Address of Submitting Author

karoliina.honkala@jyu.fi

Institution

University of Jyväskylä

Country

Finland

ORCID For Submitting Author

0000-0002-3166-1077

Declaration of Conflict of Interest

None

Version Notes

First version

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