High pressure and temperature study of hydrogen storage material BH3NH3 from ab initio calculations
2010 (English)In: Journal of Physics and Chemistry of Solids, ISSN 0022-3697, E-ISSN 1879-2553, Vol. 71, no 8, 1137-1139 p.Article in journal (Refereed) Published
We report on BH3NH3, which is material considered promising to use as hydrogen storage, using density functional theory with generalized gradient approximation (GGA). We study the phase transition of BH3NH3 at high pressure and temperature. Our observed phase transition of BH3NH3 from body-centered tetragonal to orthorhombic at 220 K supports the recent and earlier studies. We observe the phase transformation of BH3NH3 at approximate to 11.5 GPa, which is in good agreement with experimental value. Specifically, we predict the phase transition at 11.5 GPa to be orthorhombic to body-centered tetragonal on the basis of our first principles calculations.
Place, publisher, year, edition, pages
2010. Vol. 71, no 8, 1137-1139 p.
Phase transition, High pressure
Other Engineering and Technologies not elsewhere specified
IdentifiersURN: urn:nbn:se:kth:diva-29240DOI: 10.1016/j.jpcs.2010.03.021ISI: 000280977000022ScopusID: 2-s2.0-77955551448OAI: oai:DiVA.org:kth-29240DiVA: diva2:392806
QC 201101282011-01-282011-01-272011-01-28Bibliographically approved