Determination of nuclear quantum effects on the hydrogen adsorption 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. Depending on the theoretical approach describing hydrogen adsorption in metal-organic frameworks, such as including or not nuclear quantum effects, the interaction potential between hydrogen and the host can change dramatically, thus affecting the interpretation of results from computer simulations. We propose an experimental determination, using neutron Compton scattering, of the nuclear quantum effects in the hydrogen adsorption in a test metal-organic framework so as to reconstruct the potential-energy surface affecting hydrogen in a model-free manner.

Identifier
DOI https://doi.org/10.5286/ISIS.E.98000941
Metadata Access https://icatisis.esc.rl.ac.uk/oaipmh/request?verb=GetRecord&metadataPrefix=oai_datacite&identifier=oai:icatisis.esc.rl.ac.uk:inv/98000941
Provenance
Creator Dr Giovanni Romanelli; Dr Matthew Krzystyniak
Publisher ISIS Neutron and Muon Source
Publication Year 2021
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 Photon- and Neutron Geosciences
Temporal Coverage Begin 2018-09-18T08:00:00Z
Temporal Coverage End 2018-09-25T08:00:00Z