Computational Study of First-Row Transition Metals Supported on MOF NU-1000 for Catalytic Acceptorless Alcohol Dehydrogenation
Abstract
Metal–organic frameworks (MOF) are a versatile family of mesoporous materials that can be used as solid supports to design well-defined catalytic sites. Herein we employ density functional theory (DFT) to evaluate first-row transition metals deposited on the MOF NU-1000 for acceptorless alcohol dehydrogenation, a reaction of great interest in hydrogen production and storage. The proposed mechanism we report reveals that the MOF support plays an active role in proton-transfer processes. The computational screening of first-row transition metals highlights Ni- and Co-derivatives as potential catalysts for the title reaction.
- Authors:
-
- Univ. of Minnesota, Minneapolis, MN (United States)
- Publication Date:
- Research Org.:
- Energy Frontier Research Centers (EFRC) (United States). Energy Frontier Research Center for Inorganometallic Catalyst Design (ICDC)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1388759
- Grant/Contract Number:
- SC0012702
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Physical Chemistry. C
- Additional Journal Information:
- Journal Volume: 120; Journal Issue: 43; Related Information: ICDC partners with University of Minnesota(lead); Argonne National Laboratory; Clemson University; Dow Chemical Company; Northwestern University; Pacific Northwest National Laboratory; University of California Davis; University of Washington; Journal ID: ISSN 1932-7447
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; catalysis (heterogeneous); materials and chemistry by design; synthesis (novel materials)
Citation Formats
Ortuño, Manuel A., Bernales, Varinia, Gagliardi, Laura, and Cramer, Christopher J. Computational Study of First-Row Transition Metals Supported on MOF NU-1000 for Catalytic Acceptorless Alcohol Dehydrogenation. United States: N. p., 2016.
Web. doi:10.1021/acs.jpcc.6b06381.
Ortuño, Manuel A., Bernales, Varinia, Gagliardi, Laura, & Cramer, Christopher J. Computational Study of First-Row Transition Metals Supported on MOF NU-1000 for Catalytic Acceptorless Alcohol Dehydrogenation. United States. https://doi.org/10.1021/acs.jpcc.6b06381
Ortuño, Manuel A., Bernales, Varinia, Gagliardi, Laura, and Cramer, Christopher J. Mon .
"Computational Study of First-Row Transition Metals Supported on MOF NU-1000 for Catalytic Acceptorless Alcohol Dehydrogenation". United States. https://doi.org/10.1021/acs.jpcc.6b06381. https://www.osti.gov/servlets/purl/1388759.
@article{osti_1388759,
title = {Computational Study of First-Row Transition Metals Supported on MOF NU-1000 for Catalytic Acceptorless Alcohol Dehydrogenation},
author = {Ortuño, Manuel A. and Bernales, Varinia and Gagliardi, Laura and Cramer, Christopher J.},
abstractNote = {Metal–organic frameworks (MOF) are a versatile family of mesoporous materials that can be used as solid supports to design well-defined catalytic sites. Herein we employ density functional theory (DFT) to evaluate first-row transition metals deposited on the MOF NU-1000 for acceptorless alcohol dehydrogenation, a reaction of great interest in hydrogen production and storage. The proposed mechanism we report reveals that the MOF support plays an active role in proton-transfer processes. The computational screening of first-row transition metals highlights Ni- and Co-derivatives as potential catalysts for the title reaction.},
doi = {10.1021/acs.jpcc.6b06381},
journal = {Journal of Physical Chemistry. C},
number = 43,
volume = 120,
place = {United States},
year = {Mon Oct 10 00:00:00 EDT 2016},
month = {Mon Oct 10 00:00:00 EDT 2016}
}
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