Goddard, William Andrew (2019) Quantum mechanics based reaction mechanisms for heterogeneous catalysis: Selective oxidation and ammoxidation of alkanes and NH_3 synthesis. In: 257th ACS National Meeting & Exposition, 31 March - 4 April 2019, Orlando, FL. https://resolver.caltech.edu/CaltechAUTHORS:20190325-083956080
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Abstract
Advances in theory and methods of quantum mechanics and in supercomputers are making it practical to consider first principles (de novo) predictions of the mechanisms of complex catalytic reactions. We will highlight some recent advances in such methodologies, which we will illustrate with recent applications to .bul. Selective oxidn. of ethane, propane, and butane on transition metal catalysts such as VPO and MoVNbTeOx .bul. Improvement in the Haber-Bosch synthesis of NH_3 through selective alloying and doping.
| Item Type: | Conference or Workshop Item (Paper) | ||||||
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| Additional Information: | © 2019 American Chemical Society. | ||||||
| Record Number: | CaltechAUTHORS:20190325-083956080 | ||||||
| Persistent URL: | https://resolver.caltech.edu/CaltechAUTHORS:20190325-083956080 | ||||||
| Usage Policy: | No commercial reproduction, distribution, display or performance rights in this work are provided. | ||||||
| ID Code: | 94089 | ||||||
| Collection: | CaltechAUTHORS | ||||||
| Deposited By: | Tony Diaz | ||||||
| Deposited On: | 25 Mar 2019 15:44 | ||||||
| Last Modified: | 03 Oct 2019 21:00 |
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