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We report a first-principles study of the energetics of hydrogen absorptionand desorption (i.e. H-vacancy formation) on pure and Ti-doped sodium alanate(NaAlH4) surfaces. We find that the Ti atom facilitates the dissociation of H2molecules as well as the adsorption of H atoms. In addition, the dopant makesit energetically more favorable to creat H vacancies by saturating Al danglingbonds. Interestingly, our results show that the Ti dopant brings close inenergy all the steps presumably involved in the absorption and desorption ofhydrogen, thus facilitating both and enhancing the reaction kinetics of thealanates. We also discuss the possibility of using other light transitionmetals (Sc, V, and Cr) as dopants.

Hydrogen-related catalytic effects of Ti and other light transition metals on NaAlH4surfaces

Hydrogen-related catalytic effects of Ti and other light transition metals on NaAlH₄surfaces