Electronic structure and hydriding property of titanium compounds with CsCl-type structure

Nambu, T.; Ezaki, H.; Yukawa, Hiroshi; Morinaga, Masahiko

doi:10.1016/s0925-8388(99)00421-1

Cited by 38 publications

(15 citation statements)

References 8 publications

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“…A great variety of hydrogen absorbing alloys has been studied, e.g., LaNi 5 [1][2][3][4][5][6][7], TiCr 2 [8][9][10][11], Mg 2 Ni [12][13][14][15][16], but TiFe alloy is still one of the most promising candidates as a engineering hydrogen storage material because of high storage capacity of 1.8 wt.% at room temperature, abundance and low costs of alloy elements [17][18][19], even though activation to reaction with hydrogen is tough [20][21][22][23][24][25][26][27].…”

Section: Introductionmentioning

confidence: 99%

Synthesis of Ti–Fe alloys by mechanical alloying

Hotta

Abe

Kuji

et al. 2007

Journal of Alloys and Compounds

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Section: Introductionmentioning

confidence: 99%

Synthesis of Ti–Fe alloys by mechanical alloying

Hotta

Abe

Kuji

et al. 2007

Journal of Alloys and Compounds

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“…A low P means magnesium hydride to dehydrogenate easily [4,14] . Hence, one can focus on consideration of heats of formation of Mg-H systems to investigate the dehydrogenating properties of magnesium hydride.…”

Section: Heat Of Formationmentioning

confidence: 99%

First-principles calculation of dehydrogenating properties of MgH2-V systems

2006

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Based on experimental results in which VH 0.81 /MgH 2 interface was found during the process of mechanically milling MgH 2 +5at%V nanocomposite, a VH/MgH 2 interface is designed and constituted in this work. A first-principles plane-wave pseudopotential method based on Density Functional Theory (DFT) has been used to investigate the vanadium alloying effects on the dehydrogenating properties of magnesium hydride, i.e., MgH 2 . A low absolute value of the negative heat of formation of VH/MgH 2 interface compared with that of MgH 2 indicates that vanadium hydrides befit to improve the dehydrogenating properties of MgH 2 . Based on the analysis of the density of states (DOS) and the total valence electron density distribution of MgH 2 before and after V alloying, it was found that the improvement of the dehydrogenating properties of MgH 2 caused by V alloying originates from the increasing of the valence electrons at Fermi level (E F ) and the decreasing of the HOMO-LUMO gap ( H L E − Δ ) after V alloying. The catalysis effect of V on dehydrogenating kinetics of MgH 2 may attribute to a stronger bonding between V and H atoms than that between Mg and H atoms, which leads to nucleation of the α-Mg at the VH/MgH 2 interface in the MgH 2 -V systems easier than that in pure MgH 2 phase.

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“…Several studies have already been carried out in terms of electronic energy levels or band structures obtained by the molecular orbital method or band calculations for hydrogenstorage materials [3][4][5][6][7][8]. Despite of the calculations based on the quantum mechanics, unfortunately, they have explained the experimental results in terms of rather classical concepts such as a hole size or the number of interstitial sites in the crystal lattice of the materials.…”

Section: Introductionmentioning

confidence: 97%