Gabriele Tomaschun, PhD
Contact
Gabriele Tomaschun, PhD
Research
Influence of surface structures on the catalytic properties of Pt nanocrystals
- reaction mechanism of Pt-catalysed reactions, e.g.
- hydrogenation of crotonaldehyde and 2-furanaldehyde
- condensation of methanol and ethanole
- periodic HF/DFT-calculations and post-HF-calculations on density-embedded clusters
- Transition State Theory
Publications:
- M. Siemer, G. Tomaschun, T. Klüner, P. Christopher and K. Al-Shamery, Insights into Spectator-Directed Catalysis: CO Adsorption on Amine-Capped Platinum Nanoparticles on Oxide Supports, ACS Appl. Mater Interfaces 2020.
- S. Dery, S. Kim, G. Tomaschun, D. Haddad, A. Cossaro, A. Verdini, L. Floreano, T. Klüner, D. F. Toste and E. Gross, Flexible NO2-Functionalized N-Heterocyclic Carbene Monolayers on Au (111) Surface, Chem. Eur. J., 2019, 25, 15067.
- S. Dery, S. Kim, G. Tomaschun, I. Berg, D. Feferman, A. Cossaro, A. Verdini, L. Floreano, T. Klüner, D. F. Toste and E. Gross, Elucidating the Influence of Anchoring Geometry on the Reactivity of NO2-Functionalized N-Heterocyclic Carbene Monolayers, J. Phys. Chem. Lett. 2019, 10, 5099-5104.
- G. Tomaschun and T. Klüner, Methanol oxidation on the Pt(321) surface: a theoretical approach on the role of surface morphology and surface coverage effects, Phys. Chem. Chem. Phys. 2019, 21, 18227-18239.
- W. Dononelli, G. Tomaschun, T. Klüner, and L. V. Moskaleva, Understanding Oxygen Activation on Nanoporous Gold, ACS Catal. 2019, 9, 6, 5204-5216.
- G. Tomaschun, W. Dononelli, Y. Li, M. Bäumer, T. Klüner, and L. V. Moskaleva, Methanol oxidation on the Au(3 1 0) surface: A theoretical study, J. Catal. 2018, 364, 216-227.
- G. Tomaschun, K. Altenburger, F. Reiß, L. Becker, A. Spannenberg, P. Arndt, H. Jiao and U. Rosenthal, Group 4 Metallocene Complexes and Cyanopyridines: Coordination or Coupling to Metallacycles, Eur. J. Inorg. Chem. 2016, 2, 272-280.
- C. Adler, G. Tomaschun, M. Schmidtmann and R. Beckhaus, Remarkably Robust Mono-n-butyl Group IV Dicyclohexylamido Complexes {(Cy)2N}3M(n-butyl) (Cy: cyclohexyl [C6H11], M: Ti, Zr), Organometallics 2014, 33, 7011-7014.
PhD Thesis (2019)
Titel:
Quantum chemical and experimental insights into catalytic activity of defected noble metal surfaces
Master thesis (2015)
Title:
Quantum chemical investigations on adsorption properties and catalytic activity of nanoporous gold surfaces
Bachelor thesis (2013)
Title:
Quantum mechanical calculations of structures and properties of bis-(disulfato)-aurate anion [Au(S2O7)2]- and of bis-(trisulfato)-aurate anion [Au(S3O10)2]-