TY - GEN
T1 - Time and frequency resolved hydrogen dynamics in deuterated LiBH 4
AU - Gremaud, Robin
AU - Andresen, Esben R.
AU - Cuesta, Anibal J.Ramirez
AU - Refson, Keith
AU - Łodziana, Zbigniew
AU - Züttel, Andreas
AU - Hamm, Peter
AU - Borgschulte, Andreas
PY - 2010
Y1 - 2010
N2 - We study deuterated tetrahydroborate LiBH4 in the low-temperature (LT) phase, focusing on the B-H (B-D) 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 lifetimes of the B-H and B-D vibrations, as well as on the BH4 orientational relaxation by polarization anisotropy IR-pump-probe measurements. We find a constant anisotropy for at least 5 ps, confirming the low rotational relaxation and thermal disorder of the BH4 unit in the LT phase of this potential hydrogen storage material.
AB - We study deuterated tetrahydroborate LiBH4 in the low-temperature (LT) phase, focusing on the B-H (B-D) 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 lifetimes of the B-H and B-D vibrations, as well as on the BH4 orientational relaxation by polarization anisotropy IR-pump-probe measurements. We find a constant anisotropy for at least 5 ps, confirming the low rotational relaxation and thermal disorder of the BH4 unit in the LT phase of this potential hydrogen storage material.
UR - https://www.scopus.com/pages/publications/77957814305
M3 - Conference contribution
AN - SCOPUS:77957814305
SN - 9781617387661
T3 - Materials Research Society Symposium Proceedings
SP - 111
EP - 116
BT - Hydrogen Storage Materials
T2 - 2009 MRS Fall Meeting
Y2 - 30 November 2009 through 4 December 2009
ER -