Density Functional Theory Studies on the Activation of CO2 at Spinel-Oxide Surfaces

• Applicant: Dr. Joachim Paier
• Subject Area: Theoretical Chemistry: Molecules, Materials, Surfaces
• Term: from 2019 to 2022
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 426182295

This project studies the adsorption and activation of CO2 on the (111) surface of the spinel-type mineral Fe3O4 by virtue of density functional theory. Computed adsorption energies and IR-vibrational wavenumbers can be observed and measured by temperature-programmed desorption and IRAS spectroscopy. The reactivity of a model of twelve atomic layers will be compared with reactivities of thinner films. In addition, the activity of these films regarding CO2 activation will be modified using transition metal atoms as dopants. Furthermore, effects induced by catalytically relevant support materials like Pt(111) and Au(111) will be examined.

• DFG Programme: Research Grants