Goddard, William A., III and Cheng, Mu-Jeng and Liu, Liangchi and Mueller, Jonathan E. and Nielsen, Robert (2012) Structures, mechanisms, and spectroscopic signatures of catalytic reactions on surfaces. In: 244th ACS National Meeting & Exposition, 19-23 August 2012, Philadelphia, PA. https://resolver.caltech.edu/CaltechAUTHORS:20120822-105841903
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Abstract
We use a combination of new qunatum mechanics (QM) methods (XYGJ-OS and PBE-ulg) and ReaxFF reactive force fields trained using such QM to predict the atomistic structures and reaction mechanisms for metal oxide catalysts capable of selecitve oxidn. and functionalization. These reaction mechanisms involve metal oxo bonds with unique spectroscopic signitures that provide the basis for exptl. validation of the detailed mechanisms.
| Item Type: | Conference or Workshop Item (Paper) | ||||||||||
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| Record Number: | CaltechAUTHORS:20120822-105841903 | ||||||||||
| Persistent URL: | https://resolver.caltech.edu/CaltechAUTHORS:20120822-105841903 | ||||||||||
| Usage Policy: | No commercial reproduction, distribution, display or performance rights in this work are provided. | ||||||||||
| ID Code: | 33446 | ||||||||||
| Collection: | CaltechAUTHORS | ||||||||||
| Deposited By: | Tony Diaz | ||||||||||
| Deposited On: | 27 Aug 2012 22:51 | ||||||||||
| Last Modified: | 17 Nov 2020 00:59 |
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