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Seminar: Notker Rösch, "To localize or not to localize, that is the question. Reduced centers of the MoVOx catalyst for hydrocarbon oxidation"

Technical University of Munich, Garching, Germany


Monday, August 13, 2018 - 11:30am


LGRT 201



The catalyst material MoVOx is very important for selective oxidation reactions, specifically the production of acrylic acid. Yet, the current understanding of this process is limited due to the complex nature of the catalyst material and its dynamic surface during active conditions as well as the severe challenge to modeling. After all, the work horse of computational catalysis, GGA-DFT, fails to provide a reliable description of these types of materials.

The catalyst material exhibits many possibilities for distributing reduced V centers. There are 60 structures, just for the ideal occupancy, with the primitive unit cell Mo30V10O112. Many variations are calculated to be energetically accessible, overall spanning an energy range of ~140 kJ/mol. Computational results suggest that the distribution of reduced centers can crucially influence the reactivity of the material.

(1)  Zhao, L.-L.; Chiu, C.-c.; Genest, A.; Rösch, N. Comp. Theo. Chem. 2014, 1045, 57-65. 

(2)  Chiu, C.-c.; Vogt, T.; Zhao, L.-L.; Genest, A.; Rösch, N. Dalton Trans. 2015, 13778-13795. 

(3)  Dinda, S.; Chiu, C.-c.; Genest, A.; Rösch, N. Comp. Theor. Chem. 2017, 1101, 36–45. 

(4)  Fjermestad, T.; Li, W.-Q.; Genest, A.; Mestl, G.; Rösch, N. Top. Catal. 2017, 60, 1698-1708.
(5)  Li, W.-Q., Fjermestad, T.; Genest, A; Rösch, N. Cat. Sci, Technol. 2018, in press.



Professor Notker Rösch is the head of the Catalysis Modelling Group at the Institute of High Performance Computing of the Agency of Science, Technology and Research (A*STAR). Before, he served as Professor of Theoretical Chemistry at the Technical University of Munich (TUM) for three decades, now continuing his research there as emeritus. In 2008 he was appointed Founding Director of the Catalysis Research Center of TUM; he led this institute until 2013.

Professor Rösch’s research focused on DFT methods; his group at TUM developed the DFT software ParaGauss and the utility package ParaTools. His current research mainly addresses challenges in heterogeneous and homogenous catalysis. He published 480 papers in scientific journals, and about 40 contributions to multi-authored volumes, as well as a textbook; he achieved an h-index of 70.

As a guest, Professor Rösch taught at universities around the world, recently at Tsinghua University, Beijing, China, and the Technical University in Vienna, Austria. In 2005 Sofia University, Bulgaria, bestowed an honorary doctorate on him. In 2009, the Royal Society of Chemistry invited him to join as fellow. In 2012, TUM honored him with its highest distinction for scientific achievements, the Heinz Maier-Leibnitz Medal.


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