Oxides are used throughout catalysis. In this talk, we will illustrate the use of density functional theory (DFT) to identify strategies for tuning the reactivity of oxides through their composition and structure.  DFT has some known challenges in modeling oxides, and we will discuss our strategies for addressing these challenges. We will show how we use DFT to identify trends in reactivity that are related to strain, dopants, and ligand effects. Recently, we have been interested in the reactivity of metastable oxide polymorphs, e.g. as epitaxially stabilized thin films. We will show that this is a promising strategy to create new oxide materials with improved reactivities that aren't possible in bulk phases.

Approaches to tuning oxide reactivity through composition and structure

251st National Meeting (2016)

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