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Structures, mechanisms, and spectroscopic signatures of catalytic reactions on surfaces

Goddard, William A., III and Cheng, Mu-Jeng and Liu, Liangchi and Mueller, Jonathan and Nielsen, Robert (2012) Structures, mechanisms, and spectroscopic signatures of catalytic reactions on surfaces. In: 244th ACS National Meeting & Exposition, August 19-23, 2012, Philadelphia, PA. http://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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Funding AgencyGrant Number
Department of Energy (DOE) Energy Frontier Research Centers (EFRC)UNSPECIFIED
Record Number:CaltechAUTHORS:20120822-105841903
Persistent URL:http://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:27 Aug 2012 22:51

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