First-principles study of Ti-doped sodium alanate surfaces

Details First-principles study of Ti-doped sodium alanate surfaces First-principles study of Ti-doped sodium alanate surfaces

2004-10-20

arxiv.org/abs/cond-mat/0410508v1

Appl. Phys. Lett. 86, 103109 (2005)

Physics

Condensed Matter

Materials Science

3 pages with 3 postscript figures embedded. Uses REVTEX4 and graphicx macros. More information at http://www.ncnr.nist.gov/sta

Scientific paper

10.1063/1.1881787

We have performed first-principles calculations of thick slabs of Ti-doped sodium alanate (NaAlH_4), which allows to study the system energetics as the dopant progresses from the surface to the bulk. Our calculations predict that Ti stays on the surface, substitutes for Na, and attracts a large number of H atoms to its vicinity. Molecular dynamics simulations suggest that the most likely product of the Ti-doping is the formation of H-rich TiAl_n (n>1) compounds on the surface, and hint at the mechanism by which Ti enhances the reaction kinetics of NaAlH_4.

Affiliated with

Also associated with

No associations

Rating

First-principles study of Ti-doped sodium alanate surfaces does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with First-principles study of Ti-doped sodium alanate surfaces, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and First-principles study of Ti-doped sodium alanate surfaces will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-536624