(585e) Relating the Electronic Structure of the Oxide Support to the Chemical Activity of Au/oxide Catalysts: A First Principles Study

Relating the electronic structure of the oxide support to the chemical activity of Au/oxide catalysts: A first principles study

Oxide supported gold (Au) catalysts have been shown to be highly active in low temperature oxidation reactions. The choice of oxide used to support the Au nano-structures can drastically change the chemical activity of the catalyst. The support effect can produce chemical rates that span orders of magnitude when compared at similar conditions.

We have utilized ab initio quantum chemical and thermodynamic calculations to establish relationships between the oxide electronic structure (insulator, semi-conductor, or metallic) and the catalytic activity of Au/oxides. We find that Au/oxide interfaces are directly affected by the electronic structure of the oxide and that highly chemically active sites can be identified at the interface. We present a physically transparent model that allows us to relate the chemical activity of Au/oxide materials to the electronic structure of the oxide used as a support. [1]

[1] Phys. Rev. Lett. 97, 026101 (2006)