Computational Screening of Bimetal-Functionalized Zr<sub>6</sub>O<sub>8</sub> MOF Nodes for Methane C-H Bond Activation.

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

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.

Afiliación

Pahls DR; Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota , Minneapolis, Minnesota 55455, United States.
Ortuño MA; Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota , Minneapolis, Minnesota 55455, United States.
Winegar PH; Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota , Minneapolis, Minnesota 55455, United States.
Cramer CJ; Department of Chemistry, Michigan Technical University , Michigan 49331, United States.
Gagliardi L; Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota , Minneapolis, Minnesota 55455, United States.

Inorg Chem ; 56(15): 8739-8743, 2017 Aug 07.

Article en En | MEDLINE | ID: mdl-28742330

RESUMEN

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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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Tipo de estudio: Diagnostic_studies / Screening_studies Idioma: En Revista: Inorg Chem Año: 2017 Tipo del documento: Article País de afiliación: Estados Unidos Pais de publicación: Estados Unidos

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