Structure and Energetics of Metal-Water Interfaces from Atomistic Simulations

Eggert, Thorben

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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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Item Permalink: https://hdl.handle.net/21.11116/0000-000F-4BCE-6 Version Permalink: https://hdl.handle.net/21.11116/0000-000F-91A4-3

Genre: Thesis

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Creators:
Eggert, Thorben¹, Author
Reuter, Karsten¹, Referee
Stein, Christopher, Referee

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1Theory, Fritz Haber Institute, Max Planck Society, ou_634547

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Abstract: 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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Language(s): eng - English

Dates: Accepted: 2024-04-09

Publication Status: Accepted / In Press

Pages: 84

Publishing info: München : Technische Universität

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Identifiers: URN: urn:nbn:de:bvb:91-diss-20240411-1735457-1-0

Degree: PhD

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