Modelling Catalysts and Reactions in Electrochemistry

To produce electric energy from the reaction of Oxygen with Hydrogen, proton exchange membranes fuel cells (PEMFC) represent a key technology. The most important part of these devices is the catalyst. In practice, Pt nanoparticles on a carbon support are used to catalyse the Oxygen Reduction Reaction (ORR). While durable and efficient solutions are readily available, these devices are not without shortcomings. One of our projects in applying electronic structure methods to problems in electrocatalysis focuses on Pt nanoparticles and the ORR in order to support experimental work on more efficient and / or more durable catalysts. (Supported by the BMWi in the framework of the PtTMHGS project). This includes not only the basic strategy to simulate electrochemical processes using electronic structure methods and the ORR mechanism itself, but also aspects like the interaction of the catalyst and the support.

C. Poidevin,  P. Paciok, M. Heggen,  A. A. Auer, High resolution transmission electron microscopy and electronic structure theory investigation of platinum nanoparticles on carbon black, J. Chem. Phys. 150, 041705, DOI: 10.1063/1.5047666, (2019).

W. B. Schneider, A.A. Auer, Nanoparticles in Electrocatalysis and Theory, Bunsenmagazin, 17, 16-23, (2015).

W. B. Schneider, A. A. Auer, Constant chemical potential approach for quantum chemical calculations in electrocatalysis, Beilstein J. Nanotechnol., 5, 668-676. DOI: 10.3762/bjnano.5.79, (2014).

W. B. Schneider, A. A. Auer, Constant chemical potential approach for quantum chemical calculations in electrocatalysis, Beilstein Journal of Nanotechnology, 5, 668-676, (2014).

W. B. Schneider, U. Benedikt, A. A. Auer, Interaction of Platinum Nanoparticles with Graphitic Carbon Structures: A Computational Study, ChemPhysChem, 14, 2984, (2013).

I. Katsounaros, W. B. Schneider, J. C. Meier, U. Benedikt, P. U. Biedermann, A. Cuesta, A. A. Auer, K. J. J. Mayrhofer, The impact of spectator species on the interaction of H2O2 with platinum - implications for the oxygen reduction reaction pathways, Phys. Chem. Chem. Phys., 15, 8058, (2013).

U. Benedikt, W. B. Schneider, A. A. Auer, Modelling electrified interfaces in quantum chemistry: constant charge vs. constant potential, Phys. Chem. Chem. Phys., 15, 2712, (2013).

The reverse process, the generation of Hydrogen and Oxygen from water (Oxygen Evolution Reaction - OER), is of equal importance. Yet, the investigation of its mechanistic details is one of the most challenging tasks due to the limitations that come with the high potentials present in the OER. Here, computational studies can help to assign results of spectroscopic studies or to assess the importance of different processes. (Supported by the BMBF in the framework of the JointLabGEP project) We have also been active in the MAXNET Energy research consortium, which is an MPG funded initiative to focus the activities of several Max-Planck-Institutes on key problems in technologies for chemical energy conversion.

I. Spanos, A. A. Auer, S. Neugebauer, X. Deng, H. Tüysüz, R. Schlögl, Standardized Benchmarking of Water Splitting Catalysts in a Combined Electrochemical Flow Cell/Inductively Coupled Plasma-Optical Emission Spectrometry (ICP-OES) Setup, ACS Catal., 7, 6, 3768-3778, (2017).

A. A. Auer, S. Cap, M. Antonietti, S. Cherevko, X. Deng, G. Papakonstantinou, K. Sundmacher, S. Brüller, I. Antonyshyn, N. Dimitratos, R. J. Davis, K.-H. Böhm, N. Fechler, S. Freakley, Y. Grin, B. T. Gunnoe, H. Haj-Hariri, G. Hutchings, H. Liang, K. J. J. Mayrhofer, K. Müllen, F. Neese, C. Ranjan, M. Sankar, R. Schlögl, F. Schüth, I. Spanos, M. Stratmann, H. Tüysüz, T. Vidakovic-Koch, Y. Yi, MAXNET Energy - Focusing Research in Chemical Energy Conversion on the Electrocatalytic Oxygen Evolution, Green, 5, 1-6, 7-21 DOI:10.1515/green-2015-0021, (2016) .

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