Quantification and Statistical Analysis of Errors Related to the Approximate Description of Active Site Models in Metal‐Exchanged Zeolites
Abstract
Abstract Metal‐exchanged zeolites are complex catalytic systems with great potential for applications in hydrocarbon conversion processes. The numerous combinations of zeotypes and metal‐based Lewis acid motifs create a vast material space that can only be effectively navigated with robust structure‐function relationships. Exhaustive modeling of extraframework metal sites in all crystallographically distinct framework positions is not practical; thus, we quantified the uncertainties arising from the use of simplified active site representations using the C−H bond activation in methane as a probe reaction. Density functional theory calculations and statistical analysis of associated error ensembles suggest that the Lewis acid identity primarily determines the reactivity of the zeolite towards methane activation, with other factors such as zeolite model characteristics deemed secondary. The error ensemble distributions were used to predict the relative probability of creating active C−H bond scission fragments in metal‐exchanged zeolites, and thus can be used to efficiently screen various metal‐exchange candidates in their efficacy towards hydrocarbon conversion.
- Authors:
-
[1];
[1];
[1]
- Department of Chemical and Biomolecular Engineering University of Houston Houston Texas 77204 USA
- Publication Date:
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1566909
- Grant/Contract Number:
- AC02-05CH11231
- Resource Type:
- Publisher's Accepted Manuscript
- Journal Name:
- ChemCatChem
- Additional Journal Information:
- Journal Name: ChemCatChem Journal Volume: 11 Journal Issue: 20; Journal ID: ISSN 1867-3880
- Publisher:
- Wiley Blackwell (John Wiley & Sons)
- Country of Publication:
- Germany
- Language:
- English
Citation Formats
Thirumalai, Hari, Rimer, Jeffrey D., and Grabow, Lars C. Quantification and Statistical Analysis of Errors Related to the Approximate Description of Active Site Models in Metal‐Exchanged Zeolites. Germany: N. p., 2019.
Web. doi:10.1002/cctc.201901229.
Thirumalai, Hari, Rimer, Jeffrey D., & Grabow, Lars C. Quantification and Statistical Analysis of Errors Related to the Approximate Description of Active Site Models in Metal‐Exchanged Zeolites. Germany. https://doi.org/10.1002/cctc.201901229
Thirumalai, Hari, Rimer, Jeffrey D., and Grabow, Lars C. Thu .
"Quantification and Statistical Analysis of Errors Related to the Approximate Description of Active Site Models in Metal‐Exchanged Zeolites". Germany. https://doi.org/10.1002/cctc.201901229.
@article{osti_1566909,
title = {Quantification and Statistical Analysis of Errors Related to the Approximate Description of Active Site Models in Metal‐Exchanged Zeolites},
author = {Thirumalai, Hari and Rimer, Jeffrey D. and Grabow, Lars C.},
abstractNote = {Abstract Metal‐exchanged zeolites are complex catalytic systems with great potential for applications in hydrocarbon conversion processes. The numerous combinations of zeotypes and metal‐based Lewis acid motifs create a vast material space that can only be effectively navigated with robust structure‐function relationships. Exhaustive modeling of extraframework metal sites in all crystallographically distinct framework positions is not practical; thus, we quantified the uncertainties arising from the use of simplified active site representations using the C−H bond activation in methane as a probe reaction. Density functional theory calculations and statistical analysis of associated error ensembles suggest that the Lewis acid identity primarily determines the reactivity of the zeolite towards methane activation, with other factors such as zeolite model characteristics deemed secondary. The error ensemble distributions were used to predict the relative probability of creating active C−H bond scission fragments in metal‐exchanged zeolites, and thus can be used to efficiently screen various metal‐exchange candidates in their efficacy towards hydrocarbon conversion.},
doi = {10.1002/cctc.201901229},
journal = {ChemCatChem},
number = 20,
volume = 11,
place = {Germany},
year = {Thu Sep 26 00:00:00 EDT 2019},
month = {Thu Sep 26 00:00:00 EDT 2019}
}
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