ISIS Neutron and Muon Source Data Journal

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

Abstract: 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.

Principal Investigator: Dr Hiroshi Nozaki
Experimenter: Professor Tsuyoshi Takami
Experimenter: Professor Tsuyoshi Takami
Local Contact: Dr Ivan da Silva Gonzalez
Experimenter: Dr Masakazu Aoki
Experimenter: Mr Yoshihiro Kishida

DOI: 10.5286/ISIS.E.RB1520320

ISIS Experiment Number: RB1520320

Publisher: STFC ISIS Neutron and Muon Source

Data format: RAW/Nexus
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Data Citation

The recommended format for citing this dataset in a research publication is as:
[author], [date], [title], [publisher], [doi]

For Example:
Dr Hiroshi Nozaki et al; (2015): Crystal structure analysis for the new metal-organic framework as a hydrogen storage material by neutron diffraction under hydrogen pressure, STFC ISIS Neutron and Muon Source, https://doi.org/10.5286/ISIS.E.RB1520320

Data is released under the CC-BY-4.0 license.