title: Complex rare-earth aluminum hydrides: mechanochemical preparation, crystal structure and potential for hydrogen storage.
abstract: A novel type of complex rare-earth aluminum hydride was prepared by mechanochemical preparation. The crystal structure of the REAlH(6) (with RE = La, Ce, Pr, Nd) compounds was calculated by DFT methods and confirmed by preliminary structure refinements. The trigonal crystal structure consists of isolated [AlH(6)](3-) octahedra bridged via [12] coordinated RE cations. The investigation of the rare-earth aluminum hydrides during thermolysis shows a decrease of thermal stability with increasing atomic number of the RE element. Rare-earth hydrides (REH(x)) are formed as primary dehydrogenation products; the final products are RE-aluminum alloys. The calculated decomposition enthalpies of the rare-earth aluminum hydrides are at the lower end for reversible hydrogenation under moderate conditions. Even though these materials may require somewhat higher pressures and/or lower temperatures for rehydrogenation, they are interesting examples of low-temperature metal hydrides for which reversibility might be reached.
authors.affiliation: Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470 Mülheim, Germany. weidenthaler@mpi-muelheim.mpg.de
authors.forename: Claudia
authors.initials: C
authors.lastname: Weidenthaler
authors.forename: André
authors.initials: A
authors.lastname: Pommerin
authors.forename: Michael
authors.initials: M
authors.lastname: Felderhoff
authors.forename: Wenhao
authors.initials: W
authors.lastname: Sun
authors.forename: Christopher
authors.initials: C
authors.lastname: Wolverton
authors.forename: Borislav
authors.initials: B
authors.lastname: Bogdanović
authors.forename: Ferdi
authors.initials: F
authors.lastname: Schüth