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 one of the first computational studies on the subject, we describe charge transport in MOFs consisting of hexa-ZrIV nodes and tetratopic linkers. While discussing intrinsic charge transport in MOFs, we 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 also perform quantitative study on selected MOFs, namely NU-901 and NU-1000. 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.
2015 In Pursuit of the “Holey” Grail
2013 Ultrafast Energy Migration in Porphyrin-based Metal-Organic Frameworks for Light Harvesting