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 journalArticle

18 Citations (Scopus)

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 languageEnglish (US)
Pages (from-to)8739-8743
Number of pages5
JournalInorganic Chemistry
Volume56
Issue number15
DOIs
StatePublished - Aug 7 2017

Fingerprint

bimetals
Bimetals
Methane
Screening
screening
methane
Metals
Chemical activation
activation
metals
Catalyst supports
Free energy
Copper
free energy
catalysts
copper
Catalysts

Cite this

Computational Screening of Bimetal-Functionalized Zr6O8 MOF Nodes for Methane C-H Bond Activation. / Pahls, Dale R.; Ortuño, Manuel A.; Winegar, Peter H.; Cramer, Christopher J.; Gagliardi, Laura.

In: Inorganic Chemistry, Vol. 56, No. 15, 07.08.2017, p. 8739-8743.

Research output: Contribution to journalArticle

@article{5b97cabf4cfc4c85938a1378823e3630,
title = "Computational Screening of Bimetal-Functionalized Zr6O8 MOF Nodes for Methane C-H Bond Activation",
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.",
author = "Pahls, {Dale R.} and Ortu{\~n}o, {Manuel A.} and Winegar, {Peter H.} and Cramer, {Christopher J.} and Laura Gagliardi",
year = "2017",
month = "8",
day = "7",
doi = "10.1021/acs.inorgchem.7b01334",
language = "English (US)",
volume = "56",
pages = "8739--8743",
journal = "Inorganic Chemistry",
issn = "0020-1669",
publisher = "American Chemical Society",
number = "15",

}

TY - JOUR

T1 - Computational Screening of Bimetal-Functionalized Zr6O8 MOF Nodes for Methane C-H Bond Activation

AU - Pahls, Dale R.

AU - Ortuño, Manuel A.

AU - Winegar, Peter H.

AU - Cramer, Christopher J.

AU - Gagliardi, Laura

PY - 2017/8/7

Y1 - 2017/8/7

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.

UR - http://www.scopus.com/inward/record.url?scp=85027000336&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85027000336&partnerID=8YFLogxK

U2 - 10.1021/acs.inorgchem.7b01334

DO - 10.1021/acs.inorgchem.7b01334

M3 - Article

VL - 56

SP - 8739

EP - 8743

JO - Inorganic Chemistry

JF - Inorganic Chemistry

SN - 0020-1669

IS - 15

ER -