CO2 activation by copper oxide clusters: size, composition, and charge state dependence
Pavol Mikolaj1, Barbara Zamora Yusti2, László Nyulászi2,3
1Institute of Surface Chemistry and Catalysis, University of Ulm, Ulm 89069, Germany. sandra.lang@uni-ulm.de.
Carbon dioxide (CO2) interacts with copper oxide clusters, showing charge state, not size, dictates CO2 activation. This suggests CO2 hydrogenation likely proceeds via formate or bicarbonate intermediates.
Area of Science:
- Surface science
- Computational chemistry
- Spectroscopy
Background:
- Copper oxide clusters are relevant in catalysis and materials science.
- Understanding CO2 interaction with metal oxides is crucial for carbon capture and utilization.
Purpose of the Study:
- Investigate CO2 interaction with copper oxide clusters of varying size, composition, and charge.
- Determine factors influencing CO2 activation and potential reaction pathways.
Main Methods:
- Infrared multiple-photon dissociation (IR-MPD) spectroscopy to probe cluster-CO2 complexes.
- Density functional theory (DFT) calculations to model interactions and reaction mechanisms.
Main Results:
- Oxygen-rich cations and stoichiometric/oxygen-deficient anions formed.
- CO2 binds non-activated to cations, but is activated by anions.
- Activation is independent of cluster size/composition, primarily dependent on charge state.
- CO2 activation leads to CO3 unit formation; CO dissociation is unfavorable.
Conclusions:
- Cluster charge state is the key factor for CO2 activation by copper oxide clusters.
- Potential hydrogenation reactions of CO2 likely involve formate or bicarbonate intermediates.
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