1. Computational Design of Metal–Organic FrameworksBased on Stable Zirconium Building Units for Storage and Deliveryof Methane.
- Author
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Gomez-Gualdron, Diego A., Gutov, Oleksii V., Krungleviciute, Vaiva, Borah, Bhaskarjyoti, Mondloch, Joseph E., Hupp, Joseph T., Yildirim, Taner, Farha, Omar K., and Snurr, Randall Q.
- Subjects
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ZIRCONIUM , *METAL-organic frameworks , *METHANE , *COMPUTATIONAL chemistry , *COMPUTER simulation , *TEMPERATURE effect , *BLOCKS (Building materials) - Abstract
A metal–organic framework(MOF) with high volumetric deliverablecapacity for methane was synthesized after being identified by computationalscreening of 204 hypothetical MOF structures featuring (Zr6O4)(OH)4(CO2)ninorganicbuilding blocks. The predicted MOF (NU-800) has an fcutopology in which zirconium nodes are connected via ditopic1,4-benzenedipropynoic acid linkers. Based on our computer simulations,alkyne groups adjacent to the inorganic zirconium nodes provide moreefficient methane packing around the nodes at high pressures. Thehigh predicted gas uptake properties of this new MOF were confirmedby high-pressure isotherm measurements over a large temperature andpressure range. The measured methane deliverable capacity of NU-800between 65 and 5.8 bar is 167 cc(STP)/cc (0.215 g/g),the highest among zirconium-based MOFs. High-pressure uptake valuesof H2and CO2are also among the highest reported.These high gas uptake characteristics, along with the expected highlystable structure of NU-800, make it a promising materialfor gas storage applications. [ABSTRACT FROM AUTHOR]
- Published
- 2014
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