Dichtefunktionaltheorie-Studien zur Aktivierung von CO2 an Spinell-Oxidoberflächen

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.

Principal Investigators
Paier, Joachim (Details) (Theoretical Chemistry / Quantum Chemistry)

Financer
DFG: Sachbeihilfe

Duration of Project
Start date: 07/2019
End date: 11/2020

Publications
[LP20]
X. Li, J. Paier
Vibrational properties of CO2 adsorbed on the Fe3O4 (111) surface: Insights gained from DFT
J. Chem. Phys. 2020 - accepted.

[LWN20]
Y. Liu, Z. Wu, M. Naschitzki, S. Gewinner, W. Schöllkopf, X. Li, J. Paier, J. Sauer, H. Kuhlenbeck, H.-J. Freund
Elucidating Surface Structure with Action Spectroscopy
J. Am. Chem. Soc. 2020, 142, 5, 2665-2671.

https://pubs.acs.org/doi/abs/10.1021/jacs.9b13164

Last updated on 2020-01-06 at 19:56