Inorganic Chemistry

, volume 56 , issue 15 , pages 8739-8743

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

Dale R Pahls ¹

Manuel A. Ortuño ¹

Peter H Winegar ^{1, 2}

Christopher S. Cramer ¹

Laura Gagliardi ¹

Hide authors affiliations Show authors affiliations: 2 affiliations

Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455, United States |

Department of Chemistry, Michigan Technical University, Michigan 49331, United States |

Publication type: Journal Article

Publication date: 2017-07-25

American Chemical Society (ACS)

Inorganic Chemistry

scimago Q1

wos Q1

SJR: 0.958

CiteScore: 7.4

Impact factor: 4.7

ISSN: 00201669, 1520510X

DOI: 10.1021/acs.inorgchem.7b01334

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PubMed ID: 28742330

Inorganic Chemistry

Physical and Theoretical Chemistry

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.

Found

1 citation

Marta Elena

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153 publications, 2 207 citations, 61 reviews

h-index: 24

Universidad de Alcalá

Research interests

Catalysis

Coordination Chemistry

Organometallic Chemistry

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GOST |

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GOST Copy

Pahls D. R. et al. Computational Screening of Bimetal-Functionalized Zr6O8 MOF Nodes for Methane C–H Bond Activation // Inorganic Chemistry. 2017. Vol. 56. No. 15. pp. 8739-8743.

GOST all authors (up to 50) Copy

Pahls D. R., Ortuño M. A., Winegar P. H., Cramer C. S., Gagliardi L. Computational Screening of Bimetal-Functionalized Zr6O8 MOF Nodes for Methane C–H Bond Activation // Inorganic Chemistry. 2017. Vol. 56. No. 15. pp. 8739-8743.

RIS |

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RIS Copy

TY - JOUR

DO - 10.1021/acs.inorgchem.7b01334

UR - https://doi.org/10.1021/acs.inorgchem.7b01334

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

T2 - Inorganic Chemistry

AU - Pahls, Dale R

AU - Ortuño, Manuel A.

AU - Winegar, Peter H

AU - Cramer, Christopher S.

AU - Gagliardi, Laura

PY - 2017

DA - 2017/07/25

PB - American Chemical Society (ACS)

SP - 8739-8743

IS - 15

VL - 56

PMID - 28742330

SN - 0020-1669

SN - 1520-510X

ER -

BibTex |

Cite this

BibTex (up to 50 authors) Copy

@article{2017_Pahls,

author = {Dale R Pahls and Manuel A. Ortuño and Peter H Winegar and Christopher S. Cramer and Laura Gagliardi},

title = {Computational Screening of Bimetal-Functionalized Zr6O8 MOF Nodes for Methane C–H Bond Activation},

journal = {Inorganic Chemistry},

year = {2017},

volume = {56},

publisher = {American Chemical Society (ACS)},

month = {jul},

url = {https://doi.org/10.1021/acs.inorgchem.7b01334},

number = {15},

pages = {8739--8743},

doi = {10.1021/acs.inorgchem.7b01334}

}

MLA

Cite this

MLA Copy

Pahls, Dale R., et al. “Computational Screening of Bimetal-Functionalized Zr6O8 MOF Nodes for Methane C–H Bond Activation.” Inorganic Chemistry, vol. 56, no. 15, Jul. 2017, pp. 8739-8743. https://doi.org/10.1021/acs.inorgchem.7b01334.

Publisher

American Chemical Society (ACS)

Journal

Inorganic Chemistry

scimago Q1

wos Q1

SJR

0.958

CiteScore

7.4

Impact factor

4.7

ISSN

00201669 (Print)

1520510X (Electronic)

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