Screening of hypothetical metal–organic frameworks for H2 storage

Abstract

Computational screening throughout a database containing ∼138 000 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.