Crystal structure analysis for the new metal-organic framework as a hydrogen storage material by neutron diffraction under hydrogen pressure

DOI

New metal organic framework (MOF); C12H12CuN2O4 as a hydrogen storage material has found, and it absorb 2.6 wt% hydrogen at 70 bar. Surprisingly, the absorption curve is still upward suggesting that more hydrogen will be stored in the material. Although the crystal structure was refined by Rietveld analysis using x-ray diffraction data, the hydrogen sites and occupancies are unknown due to its low sensitivity to x-ray. The hydrogen sites are predicted by a Monte-Carlo simulation, and there are several stable sites in the materials. In order to reveal the hydrogen sites/occupancies and the maximum hydrogen capacity in the material, we have planned to perform neutron diffraction experiments under a high hydrogen pressure.

Identifier
DOI https://doi.org/10.5286/ISIS.E.67774549
Metadata Access https://icatisis.esc.rl.ac.uk/oaipmh/request?verb=GetRecord&metadataPrefix=oai_datacite&identifier=oai:icatisis.esc.rl.ac.uk:inv/67774549
Provenance
Creator Dr Hiroshi Nozaki; Professor Tsuyoshi Takami; Dr Ivan da Silva Gonzalez; Dr Masakazu Aoki; Mr Yoshihiro Kishida
Publisher ISIS Neutron and Muon Source
Publication Year 2018
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 2015-12-12T08:00:00Z
Temporal Coverage End 2015-12-15T08:00:00Z