ISIS Neutron and Muon Source Data Journal

Hydrogen Insertion into Zirconium- and Vanadium-Substituted Substoichiometric Titanium Carbides: a Neutron Compton Scattering View

Abstract: Despite the insight provided by the ab initio approach, there still remain some important questions concerning the hydrogen insertion in new hydrogen storage systems, Ti0.9V0.1C0.6 and Ti0.9Zr0.1C0.6. It is still largely unknown whether H is located in these materials, in octahedral and-or tetrahedral sites of the fcc structure or elsewhere. Secondly and more importantly for the future development of the hydrogen storage technology, ab initio calculation and electrochemistry results from Ti0.9V0.1C0.6 and Ti0.9Zr0.1C0.6 show that hydrogen storage is drastically increased in presence of Zr, but strongly decreased in presence of V. The main goal of the proposed experiment is to verify if zirconium attracts more hydrogen atoms around the Zr-C vacancy in Ti0.9Zr0.1C0.6Hx. This question will be addressed using perform mass-resolved neutron spectroscopy and simultaneous neutron diffraction

Principal Investigator: Dr Haimin Ding
Experimenter: Dr Matthew Krzystyniak
Experimenter: Dr Jinchuan Jie
Experimenter: Dr Jinfeng Wang

DOI: 10.5286/ISIS.E.RB1620052

ISIS Experiment Number: RB1620052

Publisher: STFC ISIS Neutron and Muon Source

Data format: RAW/Nexus
Select the data format above to find out more about it.

Data Citation

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

For Example:
Dr Haimin Ding et al; (2017): Hydrogen Insertion into Zirconium- and Vanadium-Substituted Substoichiometric Titanium Carbides: a Neutron Compton Scattering View, STFC ISIS Neutron and Muon Source, https://doi.org/10.5286/ISIS.E.RB1620052

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