Goddard, William A. (2014) Detailed reaction mechanisms for selective heterogeneous catalysis of alkanes to oxygenates. In: 247th ACS National Meeting & Exposition, March 16-20, 2014, Dallas, TX. https://resolver.caltech.edu/CaltechAUTHORS:20140505-160741606
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Abstract
We will report here first principles predictions (d. functional theory with periodic boundary conditions) of the structures, mechanisms, and acivation barriers for the catalytic activation and functionalization of n-Butane to Maleic Anhydride by Vanadium Phosphate Oxide. We find a complete mechanism for all steps of the reaction, leading to an overall activation barrier less than 22 kcal/mol. In addn. we will report the mechanism for activation of propane to acryonitrile on the MoVNbTeOx ammoxidn. catalysts.
Item Type: | Conference or Workshop Item (Paper) | ||||||
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Additional Information: | © 2014 American Chemical Society. | ||||||
Record Number: | CaltechAUTHORS:20140505-160741606 | ||||||
Persistent URL: | https://resolver.caltech.edu/CaltechAUTHORS:20140505-160741606 | ||||||
Usage Policy: | No commercial reproduction, distribution, display or performance rights in this work are provided. | ||||||
ID Code: | 45508 | ||||||
Collection: | CaltechAUTHORS | ||||||
Deposited By: | Tony Diaz | ||||||
Deposited On: | 05 May 2014 23:32 | ||||||
Last Modified: | 26 Nov 2019 11:15 |
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