Computational Screening of Bimetal-Functionalized Zr6O8 MOF Nodes for Methane C-H Bond Activation

Dale R. Pahls; Manuel A. Ortuño; Peter H. Winegar; Christopher J. Cramer; Laura Gagliardi

doi:10.1021/acs.inorgchem.7b01334

Computational Screening of Bimetal-Functionalized Zr₆O₈ MOF Nodes for Methane C-H Bond Activation

Dale R. Pahls
, Manuel A. Ortuño
, Peter H. Winegar
, Christopher J. Cramer
, Laura Gagliardi

Research output: Contribution to journal › Article › peer-review

56 Scopus citations

Abstract

Zr-based metal-organic frameworks (MOFs) are promising supports for copper-based catalysts able to activate methane. Homo- and heterobimetal-functionalized NU-1000 MOF nodes were selected to computationally screen the effect of ancillary metals for C-H bond activation, allowing us to correlate activation free energies with chemical descriptors.

Original language	English (US)
Pages (from-to)	8739-8743
Number of pages	5
Journal	Inorganic chemistry
Volume	56
Issue number	15
DOIs	https://doi.org/10.1021/acs.inorgchem.7b01334
State	Published - Aug 7 2017

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© 2017 American Chemical Society.

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10.1021/acs.inorgchem.7b01334

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abstract = "Zr-based metal-organic frameworks (MOFs) are promising supports for copper-based catalysts able to activate methane. Homo- and heterobimetal-functionalized NU-1000 MOF nodes were selected to computationally screen the effect of ancillary metals for C-H bond activation, allowing us to correlate activation free energies with chemical descriptors.",

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AU - Cramer, Christopher J.

AU - Gagliardi, Laura

PY - 2017/8/7

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N2 - Zr-based metal-organic frameworks (MOFs) are promising supports for copper-based catalysts able to activate methane. Homo- and heterobimetal-functionalized NU-1000 MOF nodes were selected to computationally screen the effect of ancillary metals for C-H bond activation, allowing us to correlate activation free energies with chemical descriptors.

AB - Zr-based metal-organic frameworks (MOFs) are promising supports for copper-based catalysts able to activate methane. Homo- and heterobimetal-functionalized NU-1000 MOF nodes were selected to computationally screen the effect of ancillary metals for C-H bond activation, allowing us to correlate activation free energies with chemical descriptors.

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Computational Screening of Bimetal-Functionalized Zr₆O₈ MOF Nodes for Methane C-H Bond Activation

Abstract

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Energy Frontier Research Center For Inorganometallic Catalyst Design (DE-SC0012702)

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Computational Screening of Bimetal-Functionalized Zr6O8 MOF Nodes for Methane C-H Bond Activation

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Energy Frontier Research Center For Inorganometallic Catalyst Design (DE-SC0012702)

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Computational Screening of Bimetal-Functionalized Zr₆O₈ MOF Nodes for Methane C-H Bond Activation