Goddard, William A., III (2021) Mechanisms for Heterogeneous Catalysis. In: Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile. Springer Series in Materials Science. No.284. Springer International Publishing , Cham, pp. 1235-1248. ISBN 978-3-030-18777-4. https://resolver.caltech.edu/CaltechAUTHORS:20210127-075051440
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Abstract
The Goddard group was the first to apply ab initio QM to determining the mechanisms of complex heterogeneous catalysts. Particular emphasis has been on activation of propane, propene, and butane also ammoxiation to acrylonitral and N2 reducton to NH₃. Since then we have used QM to discover the reaction mechanisms for many practical heterogeneous catalysts for butane to maleic anhydride, ammoxidation, and N2 reduction (Haber Bosch).
| Item Type: | Book Section | ||||||
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| Additional Information: | © Springer Nature Switzerland AG 2021. First Online: 26 January 2021. | ||||||
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| Series Name: | Springer Series in Materials Science | ||||||
| Issue or Number: | 284 | ||||||
| DOI: | 10.1007/978-3-030-18778-1_63 | ||||||
| Record Number: | CaltechAUTHORS:20210127-075051440 | ||||||
| Persistent URL: | https://resolver.caltech.edu/CaltechAUTHORS:20210127-075051440 | ||||||
| Usage Policy: | No commercial reproduction, distribution, display or performance rights in this work are provided. | ||||||
| ID Code: | 107754 | ||||||
| Collection: | CaltechAUTHORS | ||||||
| Deposited By: | Tony Diaz | ||||||
| Deposited On: | 27 Jan 2021 18:29 | ||||||
| Last Modified: | 16 Nov 2021 19:06 |
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