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

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.