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- W2063318211 abstract "Abstract The chemical compound Li 3 N has been proposed as a suitable candidate for the storage of hydrogen since Li is a light element, and thus relatively high weight percent capacities can be achieved. In Li 3 N, the hydrogen storage proceeds through the following two-step chemical reaction: (1) Li 3 N + H 2 → Li 2 NH + LiH (2) Li 2 NH + H 2 → LiNH 2 + LiH The theoretical capacity for the combination of both reactions is 10.2 wt.%. The first reaction is, however, highly exothermic with a reaction enthalpy of nearly −145 kJ/mol H 2 , and thus requires very high temperatures for hydrogen release. This reaction thus cannot be used for reversible hydrogen storage. With the second reaction alone, the weight percent capacity drops to 6.4 wt.%. This is much lower but still remains acceptable. The reaction enthalpy of reaction (2) has been estimated to be −80 kJ/mol H 2 . This is still high and requires relatively high temperatures for hydrogen release. We present in this paper the results of ab initio electronic structure calculations, and show that this reaction enthalpy can be lowered significantly by the substitution of Cu or Ni at the site of Li, the substitution by Ni being more effective." @default.
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- W2063318211 date "2007-10-01" @default.
- W2063318211 modified "2023-10-12" @default.
- W2063318211 title "First principles study of the destabilization of Li amide–imide reaction for hydrogen storage" @default.
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- W2063318211 doi "https://doi.org/10.1016/j.jallcom.2007.01.083" @default.
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