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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)

Abstract

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

Citation Formats

Kunkel, Nathalie, E-mail: nathalie.kunkel@chimie-paristech.fr, FR 8.1 Universität des Saarlandes, Postach 151150, 66041 Saarbrücken, Reichert, Christian, Springborg, Michael, School of Materials Science and Engineering, Tianjin University, Tianjin 300072, Wallacher, Dirk, and Kohlmann, Holger, E-mail: holger.kohlmann@uni-leipzig.de. 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). United States: N. p., 2015. Web. doi:10.1016/J.JSSC.2014.10.021.
Kunkel, Nathalie, E-mail: nathalie.kunkel@chimie-paristech.fr, FR 8.1 Universität des Saarlandes, Postach 151150, 66041 Saarbrücken, Reichert, Christian, Springborg, Michael, School of Materials Science and Engineering, Tianjin University, Tianjin 300072, Wallacher, Dirk, & Kohlmann, Holger, E-mail: holger.kohlmann@uni-leipzig.de. 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). United States. doi:10.1016/J.JSSC.2014.10.021.
Kunkel, Nathalie, E-mail: nathalie.kunkel@chimie-paristech.fr, FR 8.1 Universität des Saarlandes, Postach 151150, 66041 Saarbrücken, Reichert, Christian, Springborg, Michael, School of Materials Science and Engineering, Tianjin University, Tianjin 300072, Wallacher, Dirk, and Kohlmann, Holger, E-mail: holger.kohlmann@uni-leipzig.de. Thu . "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)". United States. doi:10.1016/J.JSSC.2014.10.021.
@article{osti_22443514,
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)},
author = {Kunkel, Nathalie, E-mail: nathalie.kunkel@chimie-paristech.fr and FR 8.1 Universität des Saarlandes, Postach 151150, 66041 Saarbrücken and Reichert, Christian and Springborg, Michael and School of Materials Science and Engineering, Tianjin University, Tianjin 300072 and Wallacher, Dirk and Kohlmann, Holger, E-mail: holger.kohlmann@uni-leipzig.de},
abstractNote = {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},
doi = {10.1016/J.JSSC.2014.10.021},
journal = {Journal of Solid State Chemistry},
number = ,
volume = 221,
place = {United States},
year = {Thu Jan 15 00:00:00 EST 2015},
month = {Thu Jan 15 00:00:00 EST 2015}
}