Ultrahigh hydrogen storage capacity of novel porous aromatic frameworks

XJ Wu and R Wang and HJ Yang and WX Wang and WQ Cai and QZ Li, JOURNAL OF MATERIALS CHEMISTRY A, 3, 10724-10729 (2015).

DOI: 10.1039/c5ta01290b

We proposed four novel porous aromatic frameworks (termed as PAF-322, PAF-324, PAF-332 and PAF-334) with low density and high free volume ratio, which were constructed by inserting a long and slim organic linker such as diphenylacetylene (DPA), 1,4-diphenyl-butadiyne (DPB), 1,4-bis (phenylethynyl) benzene (BPEB) or 1,4-bis (phenylbutadiynyl) benzene (BPBB) into each C-C bond of diamond. Then the hydrogen uptakes in these porous materials were predicted using grand canonical Monte Carlo (GCMC) simulations based on the force field derived from the first-principles calculations. The results show that these materials are the most promising candidates for hydrogen storage. Among the four novel PAFs, PAF-334 possesses the highest gravimetric hydrogen storage properties, which are a total gravimetric hydrogen uptake of 63.96 wt% at 77 K and 100 bar, and a excess gravimetric hydrogen uptake of 10.69 wt% at 77 K and 20 bar. In addition, the total gravimetric hydrogen uptake of these PAFs even at 243 K and 120 bar entirely exceeds the U.S. Department of Energy's (DOE) 2015 gravimetric hydrogen storage target. In particular, the total gravimetric hydrogen uptake of PAF-334 at 298 K and 100 bar reaches 16.03 wt%, about three times the DOE target value.

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