Hydrogenation Properties of the TiBx Structures

Details Hydrogenation Properties of the TiBx Structures Hydrogenation Properties of the TiBx Structures

2011-07-30

arxiv.org/abs/1108.0102v1

International Journal of Hydrogen Energy (2011)

Physics

Condensed Matter

Materials Science

Scientific paper

10.1016/j.ijhydene.2011.06.087

Titanium borates show promissing hydrogen storage characteristics. Structural relaxation around individual hydrogen atoms and the binding energies are studied by means of the density functional theory methods for a number of hydrogenated TiB2, TiB and Ti2B structures. Starting with the possible symmetric hydrogen sites a random structure searching has been performed, in addition to locate all energetically stable adsorption sites. It is shown that for the three bulk compounds considered, the lowest binding energies are obtained for TiB2 (in the 0.3-1.8 eV range), the largest for Ti2B (in the 3.9-4.7 eV range), while for TiB they are intermediate (in the 2.8-3.5 eV range). Calculations performed on hydrogenated Ti2B result in two energetically stable sites for two different starting environments, suggesting a posible soft mode solution.

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