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- W988373781 abstract "The chemical hydride NaMgH 3 is considered to be a promising candidate for hydrogen storage materials with its high hydrogen gravimetric and volumetric densities. The mechanism of the improved dehydrogenating properties of NaMgH 3 doped by F anion was investigated using plane-wave pseudopotential （PW-PP） approach based on the density functional theory （DFT）. Computational results show that the formation enthalpy and reaction enthalpy of the hydride decrease drastically with the substitution of F for H. This results in a favorable thermodynamic modification, and facilitates the dehydrogenation reaction of the hydrides." @default.
- W988373781 created "2016-06-24" @default.
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- W988373781 date "2009-01-01" @default.
- W988373781 modified "2023-09-26" @default.
- W988373781 title "First-principles study of NaMgH3 by fluorine anion doping for hydrogen storage" @default.
- W988373781 doi "https://doi.org/10.7498/aps.58.7317" @default.
- W988373781 hasPublicationYear "2009" @default.
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