Theoretical studies on Photocatalytic Water Splitting

• Periodic Modelling of oxide and nitride surfaces (DFT)
• Application of ab initio quantum chemical methods to calculate high-dimensional potential energy surfaces for ground and excited states (CASSCF, CASPT2/NEVPT2)
• Fit of potential energy surfaces using Artificial Neural Networks (MATLAB, PyTorch, scikit-learn)
• Wavepacket-based Quantum Dynamics

See also Priority Program 1613

Scientific Papers:

• S. Oehmcke, T. Teusch, T. Petersen, T. Klüner and O. Kramer, Modeling H2O/Rutile-TiO2(110) Potential Energy Surfaces with Deep Networks, in Proc. 2020 International Joint Conference on Neural Networks (IJCNN), 2020.
   
• T. Petersen and T. Klüner, Photodesorption of H₂O from Anatase-TiO₂(101): A Combined Quantum Chemical and Quantum Dynamical Study, J. Phys. Chem. C, 2020, 124, 21, 11444-11455.
   
• T. Petersen and T. Klüner, Water Adsorption on Ideal Anatase-TiO2(101) - An Embedded Cluster Model for Accurate Adsorption Energetics and Excited State Properties, Z. Phys. Chem. - Special Issue on Photoelectrolysis, 2020, Band 234, Heft 5, 813-834.
   
• T. Petersen, J. Mitschker and T. Klüner, High-dimensional wave packet dynamics from first principles: Photodissociation of water on TiO₂-rutile (110), J. Photochem. Photobiol. A., 2018, 366, 3-11.

• T. Petersen, J. Mitschker and T. Klüner, Photochemical Water Splitting on Titania Surfaces: Atomistic Insight From First Principles, in Reference Module in Chemistry, Molecular Sciences and Chemical Engineering: Interfacial Chemistry - Surfaces and Electrochemistry, Elsevier, 2017.
   

Further activities:

• Tutoring of undergraduate seminars
• Administration of the working group's website