Gold nanocatalysts promoted by admixtures of silver for low-temperature CO oxidation and propylene epoxidation: Mechanistic density functional studies

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The aim of the project is to understand at the microscopic level the mechanisms of O2 activation during catalytic CO oxidation and propylene epoxidation on gold-based catalysts. In particular, the role of silver admixtures and of low-coordinated surface sites shall be elucidated. The O2 activation is thought to be the rate-limiting step common to many oxidation processes, and thus should be a key to the high activity of considered catalysts, particularly at low temperatures. Unsupported nanoporous gold generated by leaching of Au-Ag alloys exhibited significant catalytic activity for CO oxidation. It was suggested by the host group that residual silver could be responsible for facilitating molecular oxygen adsorption, although other special properties of this material, such as the abundance of low-coordinated sites, might also contribute to the observed behavior. The present theoretical study on pertinent catalytic systems will complement experimental activities of the host group. Mono- or bimetallic Au(1-x)Agx (0