Computational Screening of Bimetal-Functionalized Zr6O8 MOF Nodes for Methane C-H Bond Activation.
Dale R PahlsManuel A OrtuñoPeter H WinegarChristopher J CramerSoumen GhoshPublished in: Inorganic chemistry (2017)
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.