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- W2015853774 abstract "Density functional theory (DFT) has been used to study the structural stability of possible intermediate alanate structures, Na 5 Al 3 H 14 and Na 2 AlH 5 , in the thermal decomposition of NaAlH 4 . Na 5 Al 3 H 14 crystallizes in the space group P 4 / mnc with lattice constants a = 6.769 Å , c = 10.289 Å and c / a = 1.52 . It is shown that both Na 5 Al 3 H 14 and Na 2 AlH 5 have the right thermodynamics and can fit in as an intermediate state during the thermal decomposition process of NaAlH 4 . The heat of formation of Na 5 Al 3 H 14 is −60 kJ/mol H 2 , which is intermediate between that of NaAlH 4 (−51 kJ/mol H 2 ) and Na 3 AlH 6 (−69.7 kJ/mol H 2 ). An alternative decomposition pathway based on Na 2 AlH 5 has also been discussed. Frequency analysis showed that the least energetic Na 2 AlH 5 structure has imaginary frequencies, implying that it is unstable. The presence of soft phonon modes also shows that Na 5 Al 3 H 14 is mechanically metastable. These results are consistent with the notion that they are the intermediate states that lead to the formation of AlH 3 . This facilitates the mass transport of aluminum atoms in the decomposition pathway of NaAlH 4 . Projections of the Na 5 Al 3 H 14 structure. Na atoms are represented by small spheres. The polyhedra represents the AlH 6 moiety." @default.
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- W2015853774 date "2008-11-01" @default.
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- W2015853774 title "An ab initio study of possible pathways in the thermal decomposition of NaAlH4" @default.
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- W2015853774 doi "https://doi.org/10.1016/j.jssc.2008.08.010" @default.
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