Journal
JOURNAL OF ALLOYS AND COMPOUNDS
Volume 506, Issue 1, Pages 224-230Publisher
ELSEVIER SCIENCE SA
DOI: 10.1016/j.jallcom.2010.06.181
Keywords
Hydrides; Hydrogen storage; Mechanical milling; Density functional theory
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Funding
- Office of Basic Energy Science, Materials Sciences Division of the Office of Science of the US Department of Energy
- Office of Science of the United States Department of Energy [DE-AC02-07CH11358]
- Office of Science of the US Department of Energy [DE-AC02-05-CH11231]
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Mechanochemical transformations of lithium and sodium amides with calcium hydride have been investigated using gas volumetric analysis, X-ray powder diffraction, and residual gas analysis. The overall mechanochemical transformations are equimolar, and they proceed as the following solid state reaction: MNH2 + CaH2 -> CaNH + MH + H-2, where M = Li or Na. The transformation kinetics of the lithium containing system is markedly faster compared to the system with sodium. The difference in the rates of solid state transformations, and therefore, in hydrogen release kinetics can be explained by difference in mobility of lithium and sodium atoms. Total energies and enthalpies of formation for different reaction products during the dehydrogenation of CaH2-MNH2 mixtures were calculated using density functional theory. Compared to thermochemical transformations, which proceed in accordance with thermodynamic equilibrium, reactions induced by mechanical energy drive the MNH2-CaH2 systems to nonequilibrium configurations with different final products. (C) 2010 Elsevier B.V. All rights reserved.
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