Nuclear quantum effects and ortho-to-para conversion for hydrogen adsorbed in metal-organic frameworks

DOI

Metal-organic frameworks represent one of the most studied options to store hydrogen for clean-energy applications. Nuclear quantum effects, and in particular zero-point energies, are responsible for the reduction up to 20% of hydrogen-uptake levels in porous materials with respect to the unrealistic case of classical hydrogen dynamics. Moreover, when normal hydrogen is liquefied at cryogenic temperatures, the conversion from the ortho- to para-modification affects the storing efficiency. We propose an experimental determination of nuclear quantum effects in the hydrogen adsorption in test metal-organic frameworks using deep inelastic neutron scattering, as well as a measurement of the ortho-to-para conversion rate using concurrent neutron transmission.

Identifier
DOI https://doi.org/10.5286/ISIS.E.RB1910595-1
Metadata Access https://icatisis.esc.rl.ac.uk/oaipmh/request?verb=GetRecord&metadataPrefix=oai_datacite&identifier=oai:icatisis.esc.rl.ac.uk:inv/103216065
Provenance
Creator Dr Hamish Cavaye; Dr Giovanni Romanelli; Dr Matthew Krzystyniak
Publisher ISIS Neutron and Muon Source
Publication Year 2022
Rights CC-BY Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/
OpenAccess true
Contact isisdata(at)stfc.ac.uk
Representation
Resource Type Dataset
Discipline Chemistry; Natural Sciences; Physics
Temporal Coverage Begin 2019-07-12T08:00:00Z
Temporal Coverage End 2019-10-16T01:20:14Z