Abstract
TAKE A SNAPSHOT OF CATALYSIS research in action, and the picture will show scientists working with reagents, benchtop reactors, gas chromatographs, and other analytical instruments. Until recently those elements would have filled the frame. that picture leaves out a key component of modern catalysis research: computation. The goals of computational investigations in heterogeneous catalysis can be stated simply Our aim is to understand what makes a particular surface a good catalyst for a given reaction, says Jens K. Norskov, a physics professor at Technical University of Denmark, Lyngby Of course, that has been the aim of catalysis research for a long time, he notes. But I think we may finally be getting there for the simplest systems. According to Mark A. Barteau, a professor of chemical engineering at the University of Delaware, Newark, powerful theoretical methods developed in the past decade have shown promise—not just for identifying catalytic intermediates and reaction pathways that are acc...
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