We show that metal organic frameworks (MOFs) may possess the required properties (conduction, redox potential, chemical stability, optical and catalytic response) to construct more efficient electrochemical devices in the future. For these unconventional applications (electrochromics, catalysis, sensors, photovoltaics, energy storage), MOFs must exhibit appropriate conduction properties. In this talk, we will discuss one of the first computational studies on the subject. We will describe charge transport, within the framework of Marcus equation, in MOFs consisting of hexa-ZrIV nodes and tetratopic linkers, such as tetraphenyl benzene/pyrene/porphyrin derivatives. While discussing intrinsic charge transport in MOFs, we will simultaneously consider other required properties, such as redox potential, optical and catalytic response. In the qualitative assessment, we provide the figures of merit that are suitable to perform large-scale screening of organic linkers to design/identify suitable MOFs. We perform quantitative study on selected MOFs, namely <b>NU-901</b> and <b>NU-1000</b>. Comparisons with experiment are provided where available. On the basis of the redox and catalytic activity of nodes and linkers, we propose three possible schemes for constructing electrochemical devices for catalysis. We believe that the results of this study will lay the foundation for future experimental work on this topic.

Theoretical investigation of metal-organic frameworks for electrochemical device applications

251st National Meeting (2016)

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