Metal Substitution as the Method of Modifying Electronic Structure of Metal–Organic Frameworks

Targeted modification of electronic structure is an important step in the optimization of metal–organic frameworks (MOFs) for photovoltaic, sensing, and photocatalytic applications. The key parameters to be controlled include the band gap, the absolute energy position of band edges, the excited stat...

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Bibliographic Details
Published in:Journal of the American Chemical Society 2019-04, Vol.141 (15), p.6271-6278
Main Authors: Syzgantseva, Maria A, Ireland, Christopher Patrick, Ebrahim, Fatmah Mish, Smit, Berend, Syzgantseva, Olga A
Format: Article
Language:English
Subjects:
electrical conductivity
heat transfer
INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
metal organic frameworks
metals
thermodynamic modeling
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Summary:Targeted modification of electronic structure is an important step in the optimization of metal–organic frameworks (MOFs) for photovoltaic, sensing, and photocatalytic applications. The key parameters to be controlled include the band gap, the absolute energy position of band edges, the excited state charge separation, and degree of hybridization between metal and ligand sites. Partial metal replacement, or metal doping, within secondary building units is a promising, yet relatively unexplored route to modulate these properties in MOFs. Therefore, in the present study, a general method for selecting metal dopant is worked out in theory and validated by experiment, retaining MIL-125 and UiO-66 as the model systems. Metal mixing enables targeted optimization of key electronic structure parameters. This method is applicable to any MOF architecture and can serve as a roadmap for future synthesis of MOFs with predefined properties.
ISSN:0002-7863
1520-5126
DOI:10.1021/jacs.8b13667