A common structural motif in heterogeneous catalysis is the oxide-supported metal particle. While first-principles computational methods are well developed to represent the ordered surfaces of metals and metal oxides individually, in many cases catalytic activity is associated with the boundary of the two. Here protocols for constructing appropriate models are less well developed. In this work, we report density functional theory (DFT) results for a metal stripe model of this interface. We examine adsorption and reaction of species relevant to water-gas shift catalysis, a chemistry in which strong evidence exists for the role of this boundary in catalytic activity. We examine sensitivity of computational results to the model features. We show that the model interfaces exhibit reactivity features distinct from the individual components, that these differences primarily reflect the ability of adsorbates to communicate with the two distinct materials, and that results can depend sensitively on exact details of the model.

Reactions on the edge: Catalytic chemistry at the metal-oxide boundary

248th National Meeting (2014)

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