Research interests
Density functional theory, VASP, surface science, catalysis, single-atom catalysis, polarons, kinetic modelling, oxides, iron oxides
Most relevant scientific results
- M. Meier, J. Hulva, Z. Jakub, F. Kraushofer, M. Bobić, R. Bliem, M. Setvin, M. Schmid, U. Diebold,C. Franchini, and G. S. Parkinson,
Sci. Adv. 8, 4580 (2022)
CO oxidation by Pt2/Fe3O4: Metastable dimer and support configurations facilitate lattice oxygen extraction
Summary: (PtCO)2 dimers are shown to oxidize CO on magnetite Fe3O4(001) via a Mars-van Krevelen mechanism involving metastable configurations and a dynamic support, minimising the reaction barriers, and leading to the experimentally observed reaction temperature. - J. Hulva, M. Meier, R. Bliem, Z. Jakub, F. Kraushofer, M. Schmid, U. Diebold, C. Franchini, and G. S. Parkinson,
Science 371, 375 (2021)
Unraveling CO adsorption on model single-atom catalysts
Summary: Study of various single atoms on magnetite Fe3O4 (001), probed by CO, where the adsorption energies are depending on the single atom’s electronic structure and exact atomic environment. Results are following theoretical models previously made for low-index metallic surfaces, applied here for single atoms as well as for oxides. - Z. Jakub, M. Meier, F. Kraushofer, J. Balajka, J. Pavelec, M. Schmid, C. Franchini, U. Diebold, and G. S. Parkinson,
Nat. Commun. 12, 6488 (2021)
Rapid oxygen exchange between hematite and water vapor
Summary: oxygen exchange occurs between water molecules and the surface of hematite Fe2O3(1102) during the water desorption process. The exchange takes place to stabilize remaining water molecules after a first desorption process and is minimising diffusion barriers.
Career
- 2023–present: Post-doctoral Ass., Technische Universität Wien, Austria
- 2022–2023: Post-doctoral Ass., University of Vienna, Austria
- 2016–2022: Post-doctoral Ass., Technische Universität Wien, Austria
Education
- 2012–2015: PhD, Université de Lorraine, France
- 2010–2012: Master, Université de Lorraine, France
- 2007–2010: B.Sc., Université de Lorraine, Fran