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Turning Surface Science into New Catalysis

Mark Barteau, Chemical Engineering, University of Delaware, 150 Academy Street, Newark, DE 19716

Surface science studies in ultra-high vacuum (UHV) offer the possibility, not only of producing mechanistic understanding of known catalytic reactions, but of discovering new chemistry that may lead to new catalytic processes. The challenge of catalyst development from surface science discoveries is in part one of scale-up. The leap from carrying out reactions on single crystal surfaces in UHV to operation of a typical microreactor is one of approximately 13 orders of magnitude in pressure and at least 4 orders of magnitude in surface area.

We have examined the scale-up of a number of reactions in UHV to catalytic operation. Examples include the synthesis of ketenes from carboxylic acids, reductive coupling of carbonyl compounds, cyclotrimerization of alkynes, and formation of epoxides. In the last of these, we have also utilized results from Density Functional Theory calculations to guide the design of new catalysts. While details vary among these examples, the common lesson is the need to translate the active site, rather than long range structure or composition, from model systems to working catalysts.