cm502304e_si_002.zip (1.34 MB)
Computational Design of Metal–Organic Frameworks Based on Stable Zirconium Building Units for Storage and Delivery of Methane
dataset
posted on 2014-10-14, 00:00 authored by Diego
A. Gomez-Gualdron, Oleksii V. Gutov, Vaiva Krungleviciute, Bhaskarjyoti Borah, Joseph E. Mondloch, Joseph T. Hupp, Taner Yildirim, Omar K. Farha, Randall Q. SnurrA metal–organic framework
(MOF) with high volumetric deliverable
capacity for methane was synthesized after being identified by computational
screening of 204 hypothetical MOF structures featuring (Zr6O4)(OH)4(CO2)n inorganic
building blocks. The predicted MOF (NU-800) has an fcu topology in which zirconium nodes are connected via ditopic
1,4-benzenedipropynoic acid linkers. Based on our computer simulations,
alkyne groups adjacent to the inorganic zirconium nodes provide more
efficient methane packing around the nodes at high pressures. The
high predicted gas uptake properties of this new MOF were confirmed
by high-pressure isotherm measurements over a large temperature and
pressure range. The measured methane deliverable capacity of NU-800 between 65 and 5.8 bar is 167 cc(STP)/cc (0.215 g/g),
the highest among zirconium-based MOFs. High-pressure uptake values
of H2 and CO2 are also among the highest reported.
These high gas uptake characteristics, along with the expected highly
stable structure of NU-800, make it a promising material
for gas storage applications.