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Title: Hydrogenation properties of Li{sub x}Sr{sub 1−x}AlSi studied by quantum-chemical methods (0≤x≤1) and in-situ neutron powder diffraction (x=1)

In-situ neutron powder diffraction studies of the Half-Heusler phase LiAlSi under high deuterium pressures and first principle calculations of solid solutions of Li{sub x}Sr{sub 1−x}AlSi and their hydrides Li{sub x}Sr{sub 1−x}AlSiH were carried out. In contrast to an earlier study, there is no experimental evidence for hydrogen (deuterium) uptake up to gas pressures of 15 MPa and temperatures of 550 °C. Instead a slow decomposition reaction according to LiAlSi+1/2H{sub 2}=LiH+Al+Si was found by in-situ neutron powder diffraction. Theoretical calculations by DFT methods on hypothetical solid solutions of Li{sub x}Sr{sub 1−x}AlSi show the LiAlSi type to be the energetically most stable structure for 0.7
Authors:
 [1] ;  [2] ;  [3] ;  [3] ;  [4] ;  [5] ;  [1]
  1. Universität Leipzig, Johannisallee 29, 04103 Leipzig (Germany)
  2. (Germany)
  3. FR 8.1 Universität des Saarlandes, Postach 151150, 66041 Saarbrücken (Germany)
  4. (China)
  5. Helmholtz-Zentrum Berlin für Materialien und Energie, Hahn-Meitner-Platz 1, 14109 Berlin (Germany)
Publication Date:
OSTI Identifier:
22443514
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Solid State Chemistry; Journal Volume: 221; Other Information: Copyright (c) 2014 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; CRYSTALS; DECOMPOSITION; DEUTERIUM; HYDROGEN; HYDROGENATION; LITHIUM HYDRIDES; NEUTRON DIFFRACTION; SOLID SOLUTIONS