Ti-enhanced kinetics of hydrogen absorption and desorption on NaAlH4 surfaces

Details Ti-enhanced kinetics of hydrogen absorption and desorption on NaAlH4 surfaces Ti-enhanced kinetics of hydrogen absorption and desorption on NaAlH4 surfaces

2006-04-20

arxiv.org/abs/cond-mat/0604472v1

J. Phys.: Condens. Matter 19 176007 (2007)

Physics

Condensed Matter

Materials Science

4 pages with 2 postscript figures embedded. Uses REVTEX4 and graphicx macros. More information at http://www.ncnr.nist.gov/sta

Scientific paper

10.1088/0953-8984/19/17/176007

We report a first-principles study of the energetics of hydrogen absorption and 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 H2 molecules as well as the adsorption of H atoms. In addition, the dopant makes it energetically more favorable to creat H vacancies by saturating Al dangling bonds. Interestingly, our results show that the Ti dopant brings close in energy all the steps presumably involved in the absorption and desorption of hydrogen, thus facilitating both and enhancing the reaction kinetics of the alanates. We also discuss the possibility of using other light transition metals (Sc, V, and Cr) as dopants.

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