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Title: Enhanced tunability of thermodynamic stability of complex hydrides by the incorporation of H{sup –} anions

First-principles calculations were employed to investigate hypothetical complex hydrides (M,M{sup ′}){sub 4}FeH{sub 8} (M = Na, Li; M{sup ′}=Mg, Zn, Y, Al). Besides complex anion [FeH{sub 6}]{sup 4–}, these materials contain two H{sup –} anions, which raise the total anionic charge state from tetravalent to hexavalent, and thereby significantly increasing the number of combinations of countercations. We have determined that similar to complex hydrides (M,M{sup ′}){sub 2}FeH{sub 6} containing only [FeH{sub 6}]{sup 4–}, the thermodynamic stability is tuned by the average cation electronegativity. Thus, the chemical flexibility provided by incorporating H{sup –} enhances the tunability of thermodynamic stability, which will be beneficial in obtaining optimal stability for hydrogen storage materials.
Authors:
 [1] ;  [2] ;  [3] ;  [1] ;  [4]
  1. Institute for Materials Research, Tohoku University, Sendai 980-8577 (Japan)
  2. WPI-Advanced Institute for Materials Research, Tohoku University, Sendai 980-8577 (Japan)
  3. Toyota Central R and D Laboratories, Inc., Nagakute 480-1192 (Japan)
  4. (Japan)
Publication Date:
OSTI Identifier:
22304405
Resource Type:
Journal Article
Resource Relation:
Journal Name: Applied Physics Letters; Journal Volume: 104; Journal Issue: 20; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; ALUMINIUM COMPLEXES; CATIONS; CHARGE STATES; FLEXIBILITY; HYDROGEN; HYDROGEN STORAGE; IRON COMPLEXES; LITHIUM COMPLEXES; MAGNESIUM COMPLEXES; SIMULATION; SODIUM COMPLEXES; STABILITY; YTTRIUM COMPLEXES; ZINC COMPLEXES