Metal oxides have been widely used as catalysts in various industrial processes. Here, we will present our theoretical studies by combining density functional theory (DFT) and kinetic modeling on metal oxide catalysts. Such studies allow us make insight into how the oxide catalysts function in the controlling the growth of nanostructures on the top as well as tuning the activity, selectivity and stability of the catalysts during a reaction. Such understanding provides the key to rational design of better catalysts. Our results show that the chemical behavior of the metal oxide catalysts reflects their unique structure at the nanometer level. The theoretical studies can provide a conceptual framework for modifying or controlling the chemical properties of metal oxide-based catalysts and for engineering novel catalysts.

Understanding the essential roles of metal oxides in heterogeneous catalysis

249th National Meeting (2015)

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