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Thursday, 19 January 2012

e-Catalyst to Catalyze the efforts of Catalysis

Making catalysts is a big business at the heart of a huge business. SRI Consulting reported in September 2010 that companies worldwide spend about $13 billion per year on catalysts used to produce some $500 to $600 billion worth of chemicals and refined petrochemicals.
Five scientists from the SUNCAT Center for Interface Science and Catalysis, at SLAC National Accelerator Laboratory and Stanford's Department of Chemical Engineering, have a solution for those who design new chemical catalysts. Their creation, called CatApp, displays reaction and activation energies for reactions occurring on catalytic metal surfaces. These factors are important in predicting how fast and completely a catalyzed reaction will proceed.
 “Imagine being able to make a simple, first test of new ideas before going into the laboratory to make new catalysts and characterize them.“, said Bligaard, who leads the Materials Informatics efforts at SUNCAT.
CatApp is the first published element of the Quantum Materials Informatics Project, a joint initiative between SUNCAT, Argonne National Laboratory, University of Chicago and the Technical University of Denmark to establish a common framework for storing and sharing electronic structure calculations.
QMIP is aligned with the country’s future Materials Genome Initiative, which aims to create computational tools for researchers to use in rapidly discovering and developing new materials. One early such effort – The Materials Project collaboration between MIT and Lawrence Berkeley National Laboratory – is concentrating primarily on bulk materials.