CRC/TRR 247
At the University of Duisburg-Essen and the Ruhr-University Bochum.
With Participation of: Max Planck Institute for Chemical Energy Conversion, Max-Planck-Institut für Kohlenforschung, and Fritz Haber Institute of the Max Planck Society
Principal Investigator Eckhard Spohr
Prof. Dr. Eckhard Spohr
Phone: +49 201 183 2360
E-Mail
Theoretical Chemistry
Faculty of Chemistry
University of Duisburg-Essen
Project Area AA6: Molecular Dynamics Simulations of Transition Metal Oxide–Water Interfaces
The aim of project A6 is to contribute theoretically to establishing correlations between real structural features of pristine and defective CoFe2O4 and Co3O4 surfaces in operando conditions and their catalytic activity by computer simulation studies of realistic interfaces between water and aqueous solutions and these surfaces.
> more about A6
Curriculum Vitae
Professional career
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Since 2007 |
Professor of Theoretical Chemistry at the Universität Duisburg-Essen, Germany |
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2002-2007 |
Head of the Physical Chemical Fundamentals Group in the Institute for Energy Research of the Forschungszentrum Jülich, Germany (Director: Prof. D. Stolten) |
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2000-2002 |
Research Associate in the Physical Chemical Fundamenals Group in the Institute for Energy Research of the Forschungszentrum Jülich, Germany (Director: Prof. D. Stolten) |
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1991-2000 |
Research Associate and Research Assistant in the Theoretical Chemitry group (head: Prof. W. Witschel) of Ulm University |
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1989-1990 |
Postdoctoral Fellow at the University of California, Irvine, at the Institute of Surface and Interface Science and the Department of Chemistry |
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1986-1988 |
Postdoctoral Fellow at the MPI für Chemie (Otto-Hahn-Institut), Mainz, Germany |
Scientific education and dregrees
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1995 |
Habilitation in Theoretical and Computational Chemistry, Ulm University |
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1986 |
Doctoral degree from the Johannes Gutenberg-Universität Mainz |
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1983-1986 |
Doctorate studies at the Johannes Gutenberg-Universität Mainz and the MPI für Chemie in Mainz, Germany |
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1983 |
Diploma degree from the Johannes Gutenberg-Universität Mainz (Prof. W. Baumann) |
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Studies of chemistry at Johannes Gutenberg-Universität Mainz, Germany, and University of California at Irvine, USA |
Awards and Scholarships
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1998 |
Merckle Resarch Prize of Ulm University |
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1989-1990 |
Feodor-Lynen-Fellowship of the Alexander von Humboldt Foundation |
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1988 |
Otto-Hahn-Medal of the Max Planck Society |
Selected Publications
- F. Wilhelm, W. Schmickler, E. Spohr, Proton transfer to charged platinum electrodes. A molecular dynamics trajectory study, J. Phys.: Condens. Matter 22, 175001 (2010).
- S. Piskunov, T. Jacob, E. Spohr, Oxygen adsorption of La1-xSrxMnO3(001) surfaces: Predictions from first principles, Phys. Rev. B 83, 073402 (2011).
- N. Klaffki, O. Weingart, M. Garavelli, E. Spohr, Sampling excited state dynamics: influence of HOOP mode excitations in a retinal model, Phys. Chem. Chem. Phys. 14, 14299-14305 (2012).
- L.M. Pinto, E. Spohr, P. Quaino, E. Santos, W. Schmickler, Why silver deposition is so fast ‑ or the enigma of metal deposition unravelled, Angew. Chemie Int. Ed. 52, 7883-7885 (2013).
- M. Alaghemandi and E. Spohr, A new class of nanoengines based on thermoresponsive polymers: conceptual design and behavior study, Chem. Phys. Lett. 581, 80-84 (2013).
- J. Gujt, Č. Podlipnik, M. Bešter-Rogač, E. Spohr, Ion mobility and cluster of sodium hydroxybenzoates in aqueous solutions: a molecular dynamics simulation study, Phys. Chem. Chem. Phys. 16, 19314-19326 (2014).
- J. Wiebe, K. Kravchenko and E. Spohr, Electrolyte effects in a model of proton discharge on charged electrodes, Surf. Sci. 631, 35-41(2015).
- S. Piskunov, O. Lisovski, J. Begens, D. Bocharov, Y.F. Zhukovskii, M. Wessel, E. Spohr, C-,N-,S- and Fe-doped TiO2 and SrTiO3 Nanotubes for Visible-Light-Driven Photocatalytic Water Splitting: Predictions from First Principles, J. Phys. Chem. C 119, 18686-18696 (2015).
- J. Gujt, M. Bešter-Rogač, E. Spohr, Structure and Stability of Long Rod-like Dodecyltrimethylammonium Chloride Micelles in Solutions of Hydroxybenzoates: A Molecular Dynamics Simulation Study, Langmuir 32, 8275-8286 (2016).
- Y. Zhukovskii, S. Piskunov, O. Lisovski, E. Spohr, and R. A. Evarestov, Quantum chemcial simulations of doped ZnO nanowiresfor photocatalytical hydrogen generation, Phys. Status Solidi B 253, 2120-2128, (2016).