284393 Development of Volcano Plots for Selected Reactions in Heterogeneous Catalysis and Electrocatalysis

Tuesday, October 30, 2012: 1:10 PM
318 (Convention Center )
Rees B. Rankin, Center for Nanoscale Materials, Argonne National Laboratory, Argonne, IL and Jeff Greeley, Center for Nanoscale Materials, Argonne, IL

The ability to understand and predict the properties of a candidate material or set of materials for a given reaction of interest is paramount for advances in catalysis. In this presentation we will highlight our recent results in working to develop predictive volcano plots for selected catalytic reactions of interest.  Volcano plots aim to identify the key physical/chemical parameter(s) that correlate to the overall catalyst performance (activity, typically).  We will highlight based on our recent work, the ability of predictive volcano plots to be generated for several interesting reactions in either heterogeneous or electrochemical catalytic frameworks, as applicable.  We will address the ability of volcano plots to be developed including product selectivity consideration where applicable, and present new results concerning volcano plot development for small sub-nanometer cluster catalysts.  Selected reactions for discussion will include the use of transition metal (and/or alloy) catalysts for the following reactions: reduction of oxygen by hydrogen to peroxide, electrochemical oxygen reduction, methanol decomposition, and if discussion time allows, deNOx.

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See more of this Session: Computational Catalysis III
See more of this Group/Topical: Catalysis and Reaction Engineering Division