Fluorine substitution in magnesium hydride as a tool for thermodynamic control

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dc.contributor.authorHumphries, TDen_AU
dc.contributor.authorYang, Jen_AU
dc.contributor.authorMole, RAen_AU
dc.contributor.authorPaskevicius, Men_AU
dc.contributor.authorBird, JEen_AU
dc.contributor.authorRowles, MRen_AU
dc.contributor.authorTortoza, MSen_AU
dc.contributor.authorSofianos, MVen_AU
dc.contributor.authorYu, DHen_AU
dc.contributor.authorBuckley, CEen_AU
dc.date.accessioned2025-01-13T04:44:10Zen_AU
dc.date.available2025-01-13T04:44:10Zen_AU
dc.date.issued2020-04-01en_AU
dc.date.statistics2024-10-02en_AU
dc.description.abstractMetal hydrides continue to vie for attention as materials in multiple technological applications including hydrogen storage media, thermal energy storage (TES) materials, and hydrogen compressors. These applications depend on the temperature at which the materials desorb and reabsorb hydrogen. Magnesium hydride is ideal as a TES material, although its practical operating temperature is capped at ∼450 °C because of material degradation and high operating pressure. Fluorine substitution for hydrogen in magnesium hydride has previously been shown to increase the operating temperature of the metal hydride while limiting degradation, although full characterization is required before technological application can be ensured. The present study characterizes Mg(HxF1-x)2 solid solutions (x = 1, 0.95, 0.70, 0.85, 0.50, and 0) by inelastic neutron spectroscopy, powder X-ray diffraction, and thermal conductivity measurements, with the results being verified by density functional theory. For each experiment, a clear trend is observed throughout a series of solid solutions, showing the possibility of tuning the properties of MgH2. As F- substitution increases, the average Mg-H(F) bond distance elongates along the axial positions of the Mg-H(F) octahedra. Overall, this leads to an increase in Mg-H bond strength and thermal stability, improving the viability of Mg-H-F as potential TES materials. © 2020 American Chemical Society.en_AU
dc.description.sponsorshipThe authors C.E.B., T.D.H., M.V.S., and M.P. acknowledge the financial support of the Australian Research Council (ARC) for ARC Linkage grants LP120101848 and LP150100730. C.E.B., T.D.H., M.P., and M.V.S. acknowledge the financial support from the Department of Industry Innovation and Science for the 2019 Global Innovation Linkage (GIL73589) grant. C.E.B. and M.P. acknowledge the financial support of the ARC for DP150101708. M.P. acknowledges his ARC Future Fellowship FT160100303. J.Y. acknowledges the support from ANSTO for a Postdoctoral Fellowship. J.Y. acknowledges the computational resources provided by the National Computing Infrastructures, Australia, under the Intersect partnership scheme (project dy3), as well as the merit allocation scheme from the Research Technology Services, UNSW. The authors also acknowledge funding from the ANSTO, which enabled research at the powder diffraction beamline at the Australian Synchrotron and Inelastic Neutron Spectroscopy to be undertaken on Pelican. The authors would also like to acknowledge Dr J.P. Veder for collecting the NEXAFS data.en_AU
dc.identifier.citationHumphries, T. D., Yang, J., Mole, R. A., Paskevicius, M., Bird, J. E., Rowles, M. R., Tortoza, M. S., Sofianos, M. V., Yu, D., & Buckley, C. E. (2020). Fluorine substitution in magnesium hydride as a tool for thermodynamic control. The Journal of Physical Chemistry C, 124(17), 9109-9117. doi:10.1021/acs.jpcc.9b11211en_AU
dc.identifier.issn1932-7447en_AU
dc.identifier.issn1932-7455en_AU
dc.identifier.issue17en_AU
dc.identifier.journaltitleThe Journal of Physical Chemistry Cen_AU
dc.identifier.pagination9109-9117en_AU
dc.identifier.urihttps://doi.org/10.1021/acs.jpcc.9b11211en_AU
dc.identifier.urihttps://apo.ansto.gov.au/handle/10238/15932en_AU
dc.identifier.volume124en_AU
dc.languageEnglishen_AU
dc.language.isoenen_AU
dc.publisherAmerican Chemical Societyen_AU
dc.subjectMagnesiumen_AU
dc.subjectFluorineen_AU
dc.subjectHydridesen_AU
dc.subjectThermodynamicsen_AU
dc.subjectMetalsen_AU
dc.subjectMaterialsen_AU
dc.subjectEnergy storageen_AU
dc.subjectThermal conductivityen_AU
dc.subjectAnionsen_AU
dc.subjectHydrogenen_AU
dc.subjectCrystal latticesen_AU
dc.subjectPhononsen_AU
dc.titleFluorine substitution in magnesium hydride as a tool for thermodynamic controlen_AU
dc.typeJournal Articleen_AU
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