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  Structure and Energetics of Metal-Water Interfaces from Atomistic Simulations

Eggert, T. (2024). Structure and Energetics of Metal-Water Interfaces from Atomistic Simulations. PhD Thesis, Technische Universität, München.

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Datensatz-Permalink: https://hdl.handle.net/21.11116/0000-000F-4BCE-6 Versions-Permalink: https://hdl.handle.net/21.11116/0000-000F-91A4-3
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Dissertation_ThorbenEggert.pdf (beliebiger Volltext), 19MB
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 Urheber:
Eggert, Thorben1, Autor                 
Reuter, Karsten1, Gutachter                 
Stein, Christopher, Gutachter
Affiliations:
1Theory, Fritz Haber Institute, Max Planck Society, ou_634547              

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 Zusammenfassung: Solid-liquid interfaces are at the core of many relevant technologies like fuel cells and electrolyzers, which are prominent solutions for energy storage and production of hydrogen as a future energy carrier. Even though these devices have become more efficient over the past decades, their widespread use is limited by their high cost, which originates to a large degree from expensive e.g. platinum-based catalysts. Identifying and characterizing the catalytic centers as well as their reactivity under realistic conditions is therefore of utmost importance to designing new catalysts for reactions at solid-liquid interfaces. Advances in computing power and atomistic modeling techniques allow today to predict the catalytic activity with semi-quantitative accuracy from atomistic simulation. Nonetheless, the computational cost for an exhaustive sampling of catalyst-electrolyte interfaces under realistic conditions is still prohibitively expensive, which necessitates the use of simplifications e.g. the omission of the electrolyte or the idealization of the catalyst.

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Sprache(n): eng - English
 Datum: 2024-04-09
 Publikationsstatus: Angenommen
 Seiten: 84
 Ort, Verlag, Ausgabe: München : Technische Universität
 Inhaltsverzeichnis: -
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 Identifikatoren: URN: urn:nbn:de:bvb:91-diss-20240411-1735457-1-0
 Art des Abschluß: Doktorarbeit

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