Publication | Closed Access
Computational Screening of Bimetal-Functionalized Zr<sub>6</sub>O<sub>8</sub> MOF Nodes for Methane C–H Bond Activation
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Citations
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References
2017
Year
EngineeringOrganic ChemistryComputational ChemistryChemistryInorganic CompoundChemical EngineeringZr-based Metal-organic FrameworksAncillary MetalsOrganometallic CatalysisMetal-organic PolyhedronC-h Bond ActivationMaterials ScienceInorganic ChemistryComputational ScreeningChemical BondCovalent Bonded FrameworkCatalysisQuantum ChemistryHydrogenMetal-organic FrameworksNatural SciencesHydrogen BondHeterogeneous CatalysisSingle-atom Catalyst
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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