Berlin 2018 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 59: Solid-liquid interfaces: Reactions and electrochemisty IV (joint session O/CPP)

CPP 59.3: Vortrag

Mittwoch, 14. März 2018, 17:15–17:30, MA 144

Beyond Catalyst Screening for Electrocatalytic Materials -- Importance of Active Site Structure, Mechanism, and Kinetics for the OER on Transition Metal Oxides — •Craig Plaisance, Simeon Beinlich, and Karsten Reuter — Technische Universität München, Germany

Over the past decade or so, the computational design of catalysts for electrochemical reactions has been dominated by an approach in which the catalytic performance of a material is quickly estimated by calculating the values of one or two atomic-level descriptors, typically binding energies of key intermediates on a low index surface of the material. While this approach allows for rapid screening of a vast number of catalyst materials and has indeed identified improved catalysts in several cases, it is based on rather drastic assumptions and can thus only give a rough estimate of catalytic performance. This talk examines the suitability of the descriptor-based screening approach for the OER on doped 3d transition metal oxides, a promising class of earth-abundant materials for catalyzing this reaction. Specifically, we examine whether or not the scaling and Bronsted-Evans-Polanyi relations on which the screening approach is based are robust with respect to changes in the geometry of the active site and the mechanism. We also address whether or not it is necessary to consider the kinetics of certain reaction steps in addition to the thermodynamics. In the end, we conclude that perhaps a more detailed understanding of the quantum chemical properties controlling electrocatalytic performance is needed in order to rationally design an optimal active site.