Principal Investigator Eckhard Spohr

Prof. Dr. Eckhard Spohr

Phone: +49 201 183 2360

Personal Website

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.

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Curriculum Vitae

Professional career

Scientific education and dregrees

Awards and Scholarships

Selected Publications

  1. F. Wilhelm, W. Schmickler, E. Spohr, Proton transfer to charged platinum electrodes. A molecular dynamics trajectory study, J. Phys.: Condens. Matter 22, 175001 (2010).
  2. S. Piskunov, T. Jacob, E. Spohr, Oxygen adsorption of La1-xSrxMnO3(001) surfaces: Predictions from first principles, Phys. Rev. B 83, 073402 (2011).
  3. 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).
  4. 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).
  5. 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).
  6. 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).
  7. J. Wiebe, K. Kravchenko and E. Spohr, Electrolyte effects in a model of proton discharge on charged electrodes, Surf. Sci. 631, 35-41(2015).
  8. 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).
  9. 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).
  10.  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).