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Title: The effects of active site and support on hydrogen elimination over transition-metal-functionalized yttria-decorated metal–organic frameworks

Abstract

Transition-metal catalysts supported on a metal–organic framework have been screened computationally to reveal the best catalytic candidates for hydrogen elimination reactions, which are critical in many catalytic cycles.

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]
  1. Department of Chemistry, Inorganometallic Catalyst Design Center, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota
Publication Date:
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1575302
Grant/Contract Number:  
SC0012702
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Catalysis Science and Technology
Additional Journal Information:
Journal Name: Catalysis Science and Technology Journal Volume: 9 Journal Issue: 24; Journal ID: ISSN 2044-4753
Publisher:
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom
Language:
English

Citation Formats

Yang, Bo, Sharkas, Kamal, Gagliardi, Laura, and Truhlar, Donald G. The effects of active site and support on hydrogen elimination over transition-metal-functionalized yttria-decorated metal–organic frameworks. United Kingdom: N. p., 2019. Web. doi:10.1039/C9CY01069F.
Yang, Bo, Sharkas, Kamal, Gagliardi, Laura, & Truhlar, Donald G. The effects of active site and support on hydrogen elimination over transition-metal-functionalized yttria-decorated metal–organic frameworks. United Kingdom. doi:10.1039/C9CY01069F.
Yang, Bo, Sharkas, Kamal, Gagliardi, Laura, and Truhlar, Donald G. Tue . "The effects of active site and support on hydrogen elimination over transition-metal-functionalized yttria-decorated metal–organic frameworks". United Kingdom. doi:10.1039/C9CY01069F.
@article{osti_1575302,
title = {The effects of active site and support on hydrogen elimination over transition-metal-functionalized yttria-decorated metal–organic frameworks},
author = {Yang, Bo and Sharkas, Kamal and Gagliardi, Laura and Truhlar, Donald G.},
abstractNote = {Transition-metal catalysts supported on a metal–organic framework have been screened computationally to reveal the best catalytic candidates for hydrogen elimination reactions, which are critical in many catalytic cycles.},
doi = {10.1039/C9CY01069F},
journal = {Catalysis Science and Technology},
number = 24,
volume = 9,
place = {United Kingdom},
year = {2019},
month = {12}
}

Journal Article:
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