Novel Structural Motifs in Low Energy Phases of LiAlH4

Maximilian Amsler, José A. Flores-Livas, Tran Doan Huan, Silvana Botti, Miguel A. L. Marques, and Stefan Goedecker
Phys. Rev. Lett. 108, 205505 – Published 16 May 2012
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Abstract

We identify a class of novel low energy phases of the hydrogen storage material LiAlH4 by using the ab initio minima hopping crystal structure prediction method. These phases are, unlike previous predictions and known structures of similar materials, characterized by polymeric networks consisting of Al atoms interlinked with H atoms. The most stable structure is a layered ionic crystal with P21/c symmetry, and it has lower free energy than the previously reported structure over a wide range of temperatures. Furthermore, we carry out x-ray diffraction, phonon, and GW band-structure analysis in order to characterize this phase. Its experimental synthesis would have profound implications for the study of dehydrogenation and rehydrogenation processes and the stability problem of LiAlH4 for hydrogen storage applications.

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  • Received 18 January 2012

DOI:https://doi.org/10.1103/PhysRevLett.108.205505

© 2012 American Physical Society

Authors & Affiliations

Maximilian Amsler1, José A. Flores-Livas2, Tran Doan Huan1, Silvana Botti2,3, Miguel A. L. Marques2, and Stefan Goedecker1,*

  • 1Department of Physics, Universität Basel, Klingelbergstrasse 82, 4056 Basel, Switzerland
  • 2Université de Lyon, F-69000 Lyon, France and LPMCN, CNRS, UMR 5586, Université Lyon 1, F-69622 Villeurbanne, France
  • 3Laboratoire des Solides Irradiés (LSI) and ETSF, École Polytechnique, CNRS, CEA-DSM, F-91128 Palaiseau, France

  • *Stefan.Goedecker@unibas.ch

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Issue

Vol. 108, Iss. 20 — 18 May 2012

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