Datenbestand vom 02. Oktober 2024
Tel: 0175 / 9263392 Mo - Fr, 9 - 12 Uhr
Impressum Fax: 089 / 66060799
aktualisiert am 02. Oktober 2024
978-3-8439-4885-2, Reihe Materialwissenschaften
Kai Sellschopp Understanding interfaces in metal-oxide/organic-acid hybrid materials from first-principles calculations
170 Seiten, Dissertation Technische Universität Hamburg (2021), Softcover, A5
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.