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Water Splitting

Research in the Pantazis group focuses on the study of natural and artificial photosynthetic systems, with an emphasis on reactions that lead to the production of solar fuels from water. We are particularly interested in understanding the fundamental principles that govern the complicated mechanisms of water splitting into hydrogen. To this end we develop and apply quantum chemical methods that allow us to probe the details of the electronic structure and to predict a wide range of spectroscopic properties of polymetallic (bio)inorganic systems, with a view towards understanding the properties of existing catalysts and of developing viable molecular and heterogeneous synthetic systems.

Dimitrios Pantazis

Dr. Dimitrios Pantazis

Gruppenleiter am Max-Planck-Institut für Kohlenforschung
Gruppenleiter am MPI für Bioanorganische Chemie; heute: MPI CEC
Postdoc an der Universität Bonn
Postdoc an der University of Glasgow, UK
Ph.D. (Chemie) an der University of York, UK
Diplom (Chemie), Univeristy of Thessaloniki, Griechenland
Ernst-Haage Prize for Bioinorganic Chemistry
EPSRC postdoctoral research fellowship
HPC-EUROPA scholarship for research stay at ICIQ, Tarragona
EURESCO Young Scientist scholarship
EPSRC postgraduate research scholarship


  • Retegan, M. and Pantazis, D. A. (2016) “Interaction of methanol with the oxygen-evolving complex: atomistic models, channel identification, species dependence, and mechanistic implications” Chemical Science, 7, 6463-6476.
  • Krewald, V. and Pantazis, D. A. (2016) “Understanding and tuning the properties of redox-accumulating manganese helicates” Dalton Transactions, 45, 18900-18908.
  • Krewald, V., Retegan, M. and Pantazis, D. A. (2016) “Principles of Natural Photosynthesis” Topics in Current Chemistry, 371, 23-48.
  • Burton, K. M. E., Pantazis, D. A., Belli, R. G., McDonald, R. and Rosenberg, L. (2016) “Alkene Insertions into a Ru–PR2 Bond” Organometallics, 35, 3970-3980.
  • Christoforidis, K. C., Pantazis, D. A., Bonilla, L. L., Bletsa, E., Louloudi, M. and Deligiannakis, Y. (2016) “Axial ligand effect on the catalytic activity of biomimetic Fe-porphyrin catalyst: An experimental and DFT study” Journal of Catalysis, 344, 768-777.
  • Aravena, D., Neese, F. and Pantazis, D. A. (2016) “Improved Segmented All-Electron Relativistically Contracted Basis Sets for the Lanthanides” Journal of Chemical Theory and Computation, 12, 1148-1156.
  • Isegawa, M., Neese, F. and Pantazis, D. A. (2016) “Ionization Energies and Aqueous Redox Potentials of Organic Molecules: Comparison of DFT, Correlated ab Initio Theory and Pair Natural Orbital Approaches” Journal of Chemical Theory and Computation, 12, 2272-2284.
  • Retegan, M., Krewald, V., Mamedov, F., Neese, F., Lubitz, W., Cox, N. and Pantazis, D. A. (2016) “A five-coordinate Mn(IV) intermediate in biological water oxidation: spectroscopic signature and a pivot mechanism for water binding” Chemical Science, 7, 72-84.
  • Krewald, V., Neese, F. and Pantazis, D. A. (2016) “Redox potential tuning by redox-inactive cations in nature's water oxidizing catalyst and synthetic analogues” Physical Chemistry Chemical Physics, 18, 10739-10750.
  • Gennari, M., Brazzolotto, D., Pécaut, J., Cherrier, M. V., Pollock, C. J., DeBeer, S., Retegan, M., Pantazis, D. A., Neese, F., Rouzières, M., Clérac, R. and Duboc, C. (2015) “Dioxygen Activation and Catalytic Reduction to Hydrogen Peroxide by a Thiolate-Bridged Dimanganese(II) Complex with a Pendant Thiol” Journal of the American Chemical Society, 137, 8644-8653.
  • Krewald, V., Neese, F. and Pantazis, D. A. (2015) “Resolving the Manganese Oxidation States in the Oxygen-evolving Catalyst of Natural Photosynthesis” Israel Journal of Chemistry, 55, 1219-1232.
  • Krewald, V., Retegan, M., Cox, N., Messinger, J., Lubitz, W., DeBeer, S., Neese, F. and Pantazis, D. A. (2015) “Metal oxidation states in biological water splitting” Chemical Science, 6, 1676-1695.
  • Cox, N., Retegan, M., Neese, F., Pantazis, D. A., Boussac, A. and Lubitz, W. (2014) “Electronic structure of the oxygen- evolving complex in photosystem II prior to O-O bond formation” Science, 345, 804-808
  • Lohmiller, T., Krewald, V., Pérez Navarro, M., Retegan, M., Rapatskiy, L., Nowaczyk, M. M., Boussac, A., Neese, F., Lubitz, W., Pantazis, D. A. and Cox, N. (2014) “Structure, ligands and substrate coordination of the oxygen-evolving complex of photosystem II in the S2 state: a combined EPR and DFT study” Physical Chemistry Chemical Physics, 16, 11877-11892.
  • Retegan, M., Cox, N., Lubitz, W., Neese, F. and Pantazis, D. A. (2014) “The first tyrosyl radical intermediate formed in the S2-S3 transition of Photosystem II” Physical Chemistry Chemical Physics, 16, 11901-11910.
  • Retegan, M., Neese, F. and Pantazis, D. A. (2013) “Convergence of QM/MM and cluster models for the spectroscopic properties of the oxygen-evolving complex in photosystem II” Journal of Chemical Theory and Computation, 9, 3832-3842.
  • Cox, N., Pantazis, D. A., Neese, F. and Lubitz, W. (2013) “Biological water oxidation” Accounts of Chemical Research, 46, 1588-1596.
  • Krewald, V., Neese, F. and Pantazis, D. A. (2013) “On the magnetic and spectroscopic properties of high-valent Mn3CaO4 cubanes as structural units of natural and artificial water oxidizing catalysts” Journal of the American Chemical Society, 135, 5726-5739.
  • Pantazis, D. A. and Neese, F. (2012) “All-electron scalar relativistic basis sets for the 6p elements” Theoretical Chemistry Accounts, 131, 1292.
  • Sameera, W. M. C. and Pantazis, D. A. (2012) “A Hierarchy of Methods for the Energetically Accurate Modeling of Isomerism in Monosaccharides” Journal of Chemical Theory and Computation, 8, 2630-2645.
  • Pantazis, D. A., Ames, W., Cox, N., Lubitz, W. and Neese, F. (2012) “Two interconvertible structures that explain the spectroscopic properties of the oxygen-evolving complex of photosystem II in the S2 state” Angewandte Chemie International Edition, 51, 9935-9940.
  • Atanasov, M., Ganyushin, D., Pantazis, D. A., Sivalingam, K. and Neese, F. (2011) “Detailed Ab Initio First-Principles Study of the Magnetic Anisotropy in a Family of Trigonal Pyramidal Iron(II) Pyrrolide Complexes” Inorganic Chemistry, 50, 7460-7477.
  • Ames, W., Pantazis, D. A., Krewald, V., Cox, N., Messinger, J., Lubitz, W. and Neese, F. (2011) “Theoretical evaluation of structural models of the S2 state in the oxygen evolving complex of photosystem II: protonation states and magnetic interactions” Journal of the American Chemical Society, 133, 19743-19757.
  • Neese, F. and Pantazis, D. A. (2011) “What is not required to make a single molecule magnet” Faraday Discussions, 148, 229-238.
  • Pantazis, D. A. and Neese, F. (2011) “All-electron scalar relativistic basis sets for the actinides” Journal of Chemical Theory and Computation, 7, 677-684.
  • Hoyle, M.-A. M., Pantazis, D. A., Burton, H. M., McDonald, R. and Rosenberg, L. (2011) “Benzonitrile Adducts of Terminal Diarylphosphido Complexes: Preparative Sources of “Ru=PR2”” Organometallics, 30, 6458-6465.

Full publications list on Researcher ID


Natural and artificial photosynthesis

Natural and artificial photosynthesis

Photosynthetic organisms capture the energy of sunlight and store it in the chemical bonds of carbohydrates. Photosynthesis, the most important biochemical process on Earth, defines life as we know it by providing the building blocks of most living organisms and producing atmospheric oxygen. The main engine of the photosynthetic apparatus is the enzyme Photosystem II, where solar energy splits water into molecular oxygen, protons and electrons, providing the reducing equivalents subsequently employed in carbon fixation. At the heart of PS-II is the oxygen-evolving complex (OEC), the Mn4O5Ca functional unit that catalyzes the oxidation of water. Elucidating the chemistry that takes place at the OEC is central for efforts toward artificial photosynthesis, potentially enabling sustainable solar-driven hydrogen production from water.

Our research addresses foremost the problem of establishing firm correlations between structural features and spectroscopic properties. Accurate calculations of spectroscopic properties for potential structural models allow meaningful comparisons with data obtained, for example, from EPR/ENDOR and XAS experiments. To this end we develop methods for the calculation of spectroscopic observables and apply them in the study of the properties and reactivity of catalytic models that range in scale from small clusters to enzymes to surfaces, using a whole range of methods from ab initio and DFT to QM/MM and MD. The safe understanding of structure-property relationships forms the basis for deciphering (and subsequently controlling) catalytic reactivity. For these reasons a topic of special focus is to understand in detail how the various levels of description and interpretation correlate and give rise to a certain phenomenology.

Among the theoretical developments achieved so far are methodologies relevant to the calculation of EPR parameters such as hyperfine coupling constants (HFCs) for oligonuclear metal clusters of arbitrary shape and nuclearity. We have employed these methods in evaluations of models of the S2 state of the OEC, considering structural variations such as the bonding and connectivity within the inorganic Mn4O5Ca part of the OEC, the ligation modes of coordinating aminoacids, and the protonation states of Mn- and Ca-coordinated water molecules and oxo bridges. Given the wealth of state-selective information obtained on the OEC by modern spectroscopic methods, this approach has led to the definition of the topology of the OEC with unprecedented accuracy that is not achievable by methods such as protein crystallography.

Another example of how the interplay of computational and experimental spectroscopy can lead to firm conclusions regarding the electronic structure and chemical reactivity of an unknown species is the elucidation of the nature of a Mn complex resulting from activation of water. In that case the reference experimental information was the Mn pre-edge X-ray absorption spectrum (XAS) that contains information about the valence electronic structure of the metal. Calculations of the XAS pre-edge spectra enabled us to distinguish between protonated and unprotonated adducts and electromeric forms such as oxo and oxyl. These calculations are possible thanks to a recently calibrated TD-DFT protocol, while more recent theoretical advances include an RO-CIS approach.




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