Metal-metal oxide interactions impact materials properties in a vast range of scientific and technological application, such as heterogeneous catalysis and thermal barrier coatings. Alumina is a very commonly used oxide material for catalyst support. Whereas α-Al2O3 is used in a variety of application for its structural, optical and electronic properties, γ-Al2O3 is used in catalysis, in part, because of its high surface area, which enables fine dispersal of metal catalysts, like Pt, Pd, Ru, and Rh. The structure and metal-metal oxide interactions at the interface of these materials can significantly impact the electronic and mechanical properties of the catalyst and the support. In this work, theoretical and experimental approaches are utilized to study the nature of the metal-metal oxide interface between γ-Al2O3 and Pt. Density Functional Theory (DFT) is used to study the structure and atomistic interactions of materials and interfaces. Previous studies by Ophus et al. (JPCM 2013) combined DFT calculations and high-resolution transmission electron microscopy (HRTEM) experimental results to determine the surface termination of the α-Al2O3 and the atomistic structure of the interface between the α-Al2O3 and Pt(111). Here we use a similar approach using DFT to determine the effect of the environment on surface termination of γ-Al2O3 low index surface planes during fabrication and to determine the energetics of the different interfacial structures between Pt nanoparticles and γ-Al2O3 structures compared to HRTEM experiments.

Study of the interface between Al2O3 and Pt (111) by DFT calculations and high-resolution TEM

254th National Meeting (2017)

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