OD32 Application of Improved Exchange-Correlation Functionals: Chemical Accuracy in Computational Catalysis

Tuesday, June 7, 2011: 5:00 PM
Ambassador Ballroom 1 (Detroit Marriott Hotel at the Renaissance Center )
Joseph S. Gomes, Department of Chemical and Biomolecular Engineering, University of California, Berkeley, CA, Martin Head-Gordon, Chemical and Biomolecular Engineering and Chemistry, University of California at Berkeley, Berkeley, CA and Alexis T. Bell, Chemical and Biomolecular Engineering, University of California, Berkeley, Berkeley, CA
Accurate description of reactions occurring in zeolites require the use of large cluster models and exchange-correlation functionals that account for dispersive interactions and the effects of self-interactions. The application of such methods to double-bond isomerization of 1-butene gives very good agreement between experimentally observed and computationally predicted values.

Extended Abstracts:

See more of: Zeolites for Chemical Conversions to Olefins
See more of: Catalysis, Materials, and Reaction Engineering for Industrial Chemicals
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