What is it about?

This work discusses the structure and bonding interaction of carbon dioxide (CO2) when adsorbed on the iron oxide magnetite (Fe3O4). Vibrational frequencies which are important quantities in IR spectrosccopy are calculated and compared with recent experiments carried out for thin magnetite films on a platinum substrate. In addition, the work studies the effect on vibrational frequencies once CO2 is co-adsorbed with water and forms bi-carbonate species.

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Why is it important?

The adsorption of carbon dioxide on metal oxides is an important step in carbon dioxide fixation and catalysis.


This work helps to understand and spectroscopically characterize the interaction of carbon dioxide, one of the most important greenhouse gases, with Earth abundant materials like iron oxides.

Joachim Paier
Humboldt-Universitat zu Berlin

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This page is a summary of: Vibrational properties of CO2 adsorbed on the Fe3O4 (111) surface: Insights gained from DFT, The Journal of Chemical Physics, March 2020, American Institute of Physics,
DOI: 10.1063/1.5136323.
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