When 3:30 PM - 5:00 PM Apr 18, 2014
Where 1670 Beyster Building
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Understanding the Complexity in Catalyst Design through First Principles Calculations


Giannis Mpourmpakis
University of Pittsburgh, Department of Chemical and Petroleum Engineering

Future energy production and storage will employ a diverse suite of technologies, including renewables, such as biomass and processes with improved energy efficiency. Heterogeneous nanocatalysts will play a pivotal role in these technologies. Increased precision in molecular architecture over multiple length scales, and/or tailored multi-functionality will often be needed in designing such catalysts. Computational methods have and will continue to play an important role in overcoming these challenges, as the demand for a fundamental understanding of realistic catalyst structures necessitates novel simulation methodologies and multiscale theoretical approaches.

 

In this seminar I will demonstrate how by using first principles calculations we can elucidate complex catalytic phenomena on heterogeneous catalysts, and based on this understanding, how we can develop predictive models for catalyst performance that can eventually lead to rational catalyst design. The reactions of interest are the CO oxidation on metal oxide supported Au nanoparticles and the alcohol dehydration on metal oxides. These reactions are of marked importance in energy and environmentally friendly applications. In the CO oxidation reaction, support induced charge effects combined with nanosize effects on the clusters lead to a “magic number” catalytic behavior of subnanometer MgO supported Au catalysts. On the other hand, in biomass-relevant alcohol dehydration reactions on oxides, the dehydration activity is driven by the type of the alcohols. Finally, our theoretical results explain multiple experimental observations.

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