Understanding interfaces in metal-oxide/organic-acid hybrid materials from first-principles calculations

Publikationstyp
Doctoral Thesis
Date Issued
2021
Sprache
English
Author(s)
Sellschopp, Kai  orcid-logo
Advisor
Müller, Stefan  
Referee
Meißner, Robert  orcid-logo
Colombi Ciacchi, Lucio  
Title Granting Institution
Technische Universität Hamburg
Place of Title Granting Institution
Hamburg
Examination Date
2021-09-23
Institut
Keramische Hochleistungswerkstoffe M-9  
TORE-DOI
10.15480/882.3791
TORE-URI
http://hdl.handle.net/11420/10407
Citation
Dr. Hut 978-3-8439-4885-2: (2021)
Publisher
Dr. Hut
Is Supplemented By
10.15480/336.3408
Metal-oxide/organic-acid interfaces play an important role in various applications ranging from hybrid materials to catalysis. The present work studies the structure and energetics of these interfaces on the atomic scale. Employing first-principles calculations and a novel structure search tool, the most stable interface structures are determined, finding a restructuring of magnetite (Fe3O4) surfaces, and identifying shape-influencing factors for titania (TiO2) nanoparticles. Finally, the facet dependence of mechanical interface properties is examined, yielding deeper insights in the origin of failure in hybrid materials.
Subjects
hybrid material
Atomistic simulations
Adsorption
density functional theory (DFT)
interface effects
DDC Class
600: Technik
620: Ingenieurwissenschaften
Publication version
acceptedVersion
Lizenz
http://rightsstatements.org/vocab/InC/1.0/
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