Abstract
Heats of formation (ΔHf) and disproportionation reaction enthalpies (ΔHR) were computed for sodium–aluminum–hydrogen (SAH) compounds using a plane density functional methodology and pseudopotentials constructed with the projector augmented wave method. For the 0 K optimized structures, the computed ΔHR compare favorably with available experimental data. The calculations identified ground state hydrogen positions in all known SAH phases, and two structural candidates for the lesser-known high temperature β-Na3AlH6 phase(s). The structures were analyzed to identify the interatomic orbital hybridizations and charge density distributions.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
