TY - GEN
T1 - First-principles study on hydrogen atom hopping in NaAlH4
AU - Wang, H.
AU - Tezuka, A.
AU - Ogawa, H.
AU - Ikeshoji, T.
PY - 2010
Y1 - 2010
N2 - Hydrogen vacancy effect on the activation energy for self-diffusion is investigated by NEB method. The path was calculated by moving a hydrogen atom from a nearby AlH4- complex into the vacancy in the AlH4- complex. Compared with the substitution enthalpy of hydrogen vacancy, the activation energy for self-diffusion is easier to achieve during the dehydrogenation process.
AB - Hydrogen vacancy effect on the activation energy for self-diffusion is investigated by NEB method. The path was calculated by moving a hydrogen atom from a nearby AlH4- complex into the vacancy in the AlH4- complex. Compared with the substitution enthalpy of hydrogen vacancy, the activation energy for self-diffusion is easier to achieve during the dehydrogenation process.
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M3 - Conference contribution
AN - SCOPUS:77957803225
SN - 9781617387661
T3 - Materials Research Society Symposium Proceedings
SP - 117
EP - 120
BT - Hydrogen Storage Materials
T2 - 2009 MRS Fall Meeting
Y2 - 30 November 2009 through 4 December 2009
ER -