Theoretische Untersuchungen zur Sauerstoffreduktion an Übergangsmetall-Elektroden
Dissertation
Faculties
Fakultät für NaturwissenschaftenAbstract
A ReaxFF reactive interaction potential for Pt/O is developed using a first-principles-based multiscale approach and applied to investigate model-systems relevant to the oxygen reduction reaction (ORR) on platinum. Investigations of Pt(111) surface oxidation under various external conditions (from UHV to near-ambient-pressures) reveal two key mechanistic steps as the surface coverage increases, namely platinum surface buckling and subsequent oxygen absorption into the surface. Thermodynamically stable surface oxides on Pt(111) are predicted for the first time, which may be responsible for the sluggish kinetics of the ORR. Finally, reactive molecular dynamics studies provide new ideas for mechanistic pathways involved in the formation of water from hydrogen and oxygen gas on Pt(111).
Date created
2015
Subject headings
[GND]: Mehrskalenmodell | Oxidation[LCSH]: Multiscale modeling | Oxides; Surface | Oxygen | Platinum | Reactions mechanisms (Chemistry)
[Free subject headings]: Atomistic insights | Method development | Oxygen reduction reaction | Reaction mechanism, Catalyst morphology
[DDC subject group]: DDC 540 / Chemistry & allied sciences
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Please use this identifier to cite or link to this item: http://dx.doi.org/10.18725/OPARU-3362
Fantauzzi, Donato (2016): Theoretische Untersuchungen zur Sauerstoffreduktion an Übergangsmetall-Elektroden. Open Access Repositorium der Universität Ulm und Technischen Hochschule Ulm. Dissertation. http://dx.doi.org/10.18725/OPARU-3362
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