Science Article “Modeling single-atom reactivity”

26.02.2021

In a combined theoretical and experimental work Cesare Franchini and Matthias Meier in collaboration with the experimental Group lead by Gareth Parkinson at TU Wien have extended the validity of the d-band model to single-atom catalysis.

CO-adsorption of eight different metals on a Fe3O4(001) support were precisely analyzed by surface science experimental techniques and interpreted in terms of first principles DFT analysis. The results have been published in Science:

"Unraveling CO adsorption on model single-atom catalysts"
Jan Hulva, Matthias Meier, Roland Bliem, Zdenek Jakub, Florian Kraushofer, Michael Schmid, Ulrike Diebold, Cesare Franchini, Gareth S. Parkinson
Science 371, 375 (2021)
DOI: 10.1126/science.abe5757

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