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Time and Frequency Resolved Hydrogen Dynamics in deuterated LiBH4

Published online by Cambridge University Press:  31 January 2011

Robin Gremaud ,
Esben R. Andresen ,
Anibal J. Ramirez-Cuesta ,
Keith Refson ,
Zbigniew Łodziana ,
Andreas Züttel ,
Peter Hamm  and
Andreas Borgschulte
Robin Gremaud
Affiliation:
[email protected], Empa, Swiss Federal Laboratories for Materials Testing and Research, Hydrogen & Energy, Dübendorf, Switzerland
Esben R. Andresen
Affiliation:
[email protected], Universität Zürich, Physikalisch-Chemisches Institut, Zürich, Switzerland
Anibal J. Ramirez-Cuesta
Affiliation:
[email protected], Rutherford Appleton Laboratory, ISIS Facility, Chilton, United Kingdom
Keith Refson
Affiliation:
[email protected], Rutherford Appleton Laboratory, ISIS Facility, Chilton, United Kingdom
Zbigniew Łodziana
Affiliation:
[email protected], Empa, Swiss Federal Laboratories for Materials Testing and Research, Hydrogen & Energy, Dübendorf, Switzerland
Andreas Züttel
Affiliation:
[email protected], Empa, Swiss Federal Laboratories for Materials Testing and Research, Hydrogen & Energy, Dübendorf, Switzerland
Peter Hamm
Affiliation:
[email protected], Universität Zürich, Physikalisch-Chemisches Institut, Zürich, Switzerland
Andreas Borgschulte
Affiliation:
[email protected], Empa, Swiss Federal Laboratories for Materials Testing and Research, Hydrogen & Energy, Dübendorf, Switzerland
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Abstract

We study deuterated tetrahydroborate LiBH4 in the low-temperature (LT) phase, focusing on the BH (BD) stretching vibrations, by infrared (IR) and IR-pump-probe spectroscopy. Calculated infrared spectra by density functional theory allow us to disentangle the contributions coming from all the coexisting BH4-nDn (n = 0…4) molecular units. We report on anharmonicity and vibrational lifetime (1.6 ps) of the BD vibrations, as well as on the BH2D2 orientational relaxation by polarization anisotropy IR-pump-probe measurements. We find a constant anisotropy for at least 5 ps confirming the slow reorientational motion and low thermal disorder of the BH4 unit in the LT phase of this potential hydrogen storage material.

Keywords

diffusionHinfrared (IR) spectroscopy
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1216: Symposium W – Hydrogen Storage Materials , 2009 , 1216-W08-29
Copyright
Copyright © Materials Research Society 2010

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