Regensburg 2022 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 9: Non-equilibrium Phenomena in Materials Induced by Electrical and Magnetic Fields 2

MM 9.1: Topical Talk

Montag, 5. September 2022, 17:15–17:45, H45

Design of corrosion-free and highly active electrocatalysts and photocatalysts via combinations of ab initio calculations and electrodynamics — •Heechae Choi — Institute of Inorganic Chemistry, University of Cologne, Greinstr. 6, 50939, Cologne, Germany

Long enough lifetime of a catalyst is a very important, and frequently overlooked issue in catalyst design and development. For catalytic materials used in extreme conditions, corrosion resistance is the key factor to determine the lifetime and the steady performances over time. However, the theoretical design principle for the corrosion resistance of catalytic materials is lacking compared to the performance descriptor, which can give accurate predictions of catalytic activities of metallic materials. Recently, using the combinations of ab initio calculations and electrodynamics model, we proposed a new theoretical scheme to improve the catalytic activity and corrosion resistivity. Under the hypothesis that the resistance of corrosion is a function of adsorption energy of corrosive ions in aqueous phases, we attempted to install built-in electric fields on heterogeneous catalyst surfaces. As the results, the performances of TiO2 photoanode, Co/graphene Zn-air battery, and the water splitting by metal/carbon hetereojunctions were highly improved. In this talk, I will introduce the procedures of such materials design theory developments and the experimental verifications.