Published September 8, 2009
| Version Supplemental Material
Journal Article
Open
The ReaxFF Monte Carlo Reactive Dynamics Method for Predicting Atomistic Structures of Disordered Ceramics: Application to the Mo_3VO_x Catalyst
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1.
Smith College
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2.
Pennsylvania State University
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3.
California Institute of Technology
Abstract
The ReaxFF computational approach is used to resolve partial or mixed occupation of crystallographic sites of the Mo_3VO_x multimetal oxide (MMO) catalyst. It provides insight into the oxidation state and coordination environment of the metal sites, identifies donor-acceptor networks in the catalyst, and predicts selectivity for molecular diffusion into channels of the framework.
Additional Information
© 2009 Wiley. Received: May 14, 2009. Published online: September 8, 2009. Supporting information for this article (full computational details including the ReaxFF force field parameters) is available on the WWW under http://dx.doi.org/10.1002/anie.200902574.Attached Files
Supplemental Material - Chenoweth2009p6141Angew_Chem_Int_Edit_supp.pdf
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Chenoweth2009p6141Angew_Chem_Int_Edit_supp.pdf
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Additional details
Identifiers
- Eprint ID
- 16416
- DOI
- 10.1002/anie.200902574
- Resolver ID
- CaltechAUTHORS:20091021-075057996
Related works
- Describes
- 10.1002/anie.200902574 (DOI)
Funding
- Department of Energy (DOE)
- DE-PS02-08ER15944
- Army Research Office (ARO)
- Office of Naval Research (ONR)
- Defense Advanced Research Projects Agency (DARPA)
Dates
- Created
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2009-10-26Created from EPrint's datestamp field
- Updated
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2021-11-08Created from EPrint's last_modified field