SurfaceScience21 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 65: Poster Session V: Solid-liquid interfaces: Reactions and electrochemistry II
O 65.7: Poster
Mittwoch, 3. März 2021, 10:30–12:30, P
Quantum Chemical Assessment of well-defined Catalysts for the Oxygen Reduction Reaction — •Christopher Ehlert1,2, Anna Piras1,2, and Ganna Gryn'ova1,2 — 1Heidelberg Institute for Theoretical Studies (HITS gGmbH),Heidelberg, Germany — 2Interdisciplinary Center for Scientific Computing, Heidelberg University, Heidelberg, Germany
The Oxygen Reduction Reaction (ORR) is an important electrochemical process taking place at the negatively charged cathode with applications in fuel cells and metal-air batteries. The bare reduction shows a rather sluggish reaction kinetics requiring catalysts to achieve larger electrical currents. Precious metal Pt-alloys show good performance and serve as a reference, however their rareness, high prices and poor long-term durability inhibit large-scale applications.
In a recent study, Kahan et. al.(doi:10.1021/acs.chemmater.8b04027) investigated six well defined (co)doped polyaromatic hydrocarbons (PAHs), or nanographene sheets. In this study, we investigate the catalytic reaction pathways of the proposed PAHs from the physisorbed oxygen towards the chemisorbed minimum by density functional theory. For the neutral catalysts, the potential energy surface scans show fully repulsive or energetically unfavorable situations. We therefore suggest that the initial chemisorption occurs via negatively charged catalysts, which is confirmed by exergonic reaction energetics.