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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 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.

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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)
Goddard, William A., III0000-0003-0097-5716
Cheng, Mu-Jeng0000-0002-8121-0485
Mueller, Jonathan E.0000-0001-8811-8799
Nielsen, Robert0000-0002-7962-0186
Funding AgencyGrant Number
Department of Energy (DOE)UNSPECIFIED
Record Number:CaltechAUTHORS:20120822-105841903
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:33446
Deposited By: Tony Diaz
Deposited On:27 Aug 2012 22:51
Last Modified:17 Nov 2020 00:59

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