Screening of hypothetical metal-organic frameworks for H2 storage

[EN] Computational screening throughout a database containing similar to 138000 metal-organic frameworks (MOFs) has been performed to select candidate structures for hydrogen storage. A total of 231 structures (of which 79 contain paddle-wheel units) have been selected that meet the gravimetric and volumetric targets at 100 atm and 77 K. Grand Canonical Monte Carlo simulations have been performed to calculate the isotherms and select structures which meet the targets at 50 atm, and also to check the adsorption in the low pressure regime (1 atm). From this a reduced set of 18 structures has been analysed in more detail, regarding not only gravimetric and volumetric uptake but also pore size distribution and pore volume. A few structures with 3% gravimetric uptake at 1 atm and 77 K perform at the best level found so far.We thank Ministerio de Ciencia e Innovacion of Spain for funding through projects MAT2007-64682, the excellence programme Severo Ochoa (SEV-2012-0267), and the SVP-2013-067662 PhD scholarship to J.T. We thank Centro de Calculo (UPV) and Area de Informatica Cientifica (SGAI-CSIC) for computational facilities. Prof. Randall Q. Snurr and Dr. Christopher E. Wilmer are gratefully acknowledged for useful discussions and for making available their MOF database.Gomez, DA.; Toda-Calderón, J.; Sastre Navarro, GI. (2014). Screening of hypothetical metal-organic frameworks for H2 storage. Physical Chemistry Chemical Physics. 16(35):19001-19010. https://doi.org/10.1039/c4cp01848f1900119010163