TY - JOUR
T1 - Infrared spectroscopic and computational studies on Li4FeH6 with high gravimetric hydrogen density
AU - Ogata, Takahiro
AU - Sato, Toyoto
AU - Takagi, Shigeyuki
AU - Saitoh, Hiroyuki
AU - Iijima, Yuki
AU - Paik, Biswajit
AU - Orimo, Shin Ichi
N1 - Publisher Copyright:
©2017 The Japan Institute of Metals and Materials.
PY - 2017
Y1 - 2017
N2 - We report the vibrational properties of Li4FeH6 with the highest gravimetric hydrogen density in Fe-based complex hydrides. The Fourier transform infrared (FTIR) spectrum shows a broad and weak peak at 600-1000 cm-1 and an intense one at 1400-1800 cm-1, which are assigned with the aid of first-principles calculations to be the H-Fe-H bending modes, and the antisymmetric Fe-H stretching modes, respectively. From the obtained peak frequency of asymmetric stretching modes of Li4FeH6, the Fe-H bond length is estimated to be 1.6 Å, which is in good agreement with the one predicted by first-principles calculations.
AB - We report the vibrational properties of Li4FeH6 with the highest gravimetric hydrogen density in Fe-based complex hydrides. The Fourier transform infrared (FTIR) spectrum shows a broad and weak peak at 600-1000 cm-1 and an intense one at 1400-1800 cm-1, which are assigned with the aid of first-principles calculations to be the H-Fe-H bending modes, and the antisymmetric Fe-H stretching modes, respectively. From the obtained peak frequency of asymmetric stretching modes of Li4FeH6, the Fe-H bond length is estimated to be 1.6 Å, which is in good agreement with the one predicted by first-principles calculations.
KW - Complex hydride
KW - First-principles calculations
KW - Hydrogen storage
KW - Infrared spectroscopies
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U2 - 10.2320/matertrans.M2016345
DO - 10.2320/matertrans.M2016345
M3 - Article
AN - SCOPUS:85011867505
SN - 1345-9678
VL - 58
SP - 157
EP - 159
JO - Materials Transactions
JF - Materials Transactions
IS - 2
ER -