Abstract
Hydrogen fuel is attractive to power vehicles without emitting carbon, but onboard storage of sufficiently densified hydrogen at moderate pressure remains a significant challenge. Adsorption-based storage in porous crystals such as metal–organic frameworks and covalent organic frameworks is attractive to reduce the storage pressure. It is, however, unclear to what extent volumetric storage targets can be met under constraints of adsorbent design and choice of operating conditions. To help elucidate attainable values for volumetric storage metrics upon the potential introduction of strong hydrogen-binding sites, we “computationally synthesized” a library of porous crystals and performed 18 000+ grand canonical Monte Carlo simulations to calculate hydrogen loadings at multiple T, P conditions. The studied frameworks are based on 17 pore topologies and feature alchemical catecholate sites: sites whose interaction with hydrogen was artificially and systematically modified within the range of density functiona...
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