Frankcombe, TerryKroes, G2015-12-100009-2614http://hdl.handle.net/1885/56477The enthalpies of dehydrogenation of the potential hydrogen storage material LiAlH4 and its deuterated counterpart, LiAlD4, have been calculated using density functional theory at the generalised gradient approximation level and harmonic phonon analysis.Keywords: Decomposition; Dehydrogenation; Enthalpy; Harmonic analysis; Isotopes; Probability density function; Temperature distribution; Decomposition temperature; Harmonic phonon analysis; Hydrogen storage material; Isotope effect; Lithium alanate; Lithium compoun200610.1016/j.cplett.2006.03.0582015-12-09