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 - Funding Information:
The authors would like to thank Ms. H. Ohmiya and Ms. N. Warifune for technical supports, and the use of SR16000 supercomputing resources at the Center for Computational Materials Science of the Institute for Materials Research, Tohoku University. This research was supported by the JSPS KAK-ENHI Grant Numbers 16K06766, 16H06119, and 25220911 from MEXT, Japan and Collaborative Research Center on Energy Materials in IMR (E-IMR), Tohoku University. The synchrotron radiation experiments were performed at BL14B1 of SPring-8 with the approval of Japan Atomic Energy Agency (JAEA) (Proposal Nos. 2013B3602 and 2013B3614).
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 -