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On Adsorption of Hydrogen on (100) Titanium Hydride Surface

Gryciuk M., Górecki J.

Polish Journal of Chemistry

2008

Vol. 82, nr 10

1981-1990

We apply quantum density functional theory methods to calculate the reaction path linking a free hydrogen molecule placed over TiH2 (100) surface with a pair of hyrogen atoms ad sorbed on it. The considered path is composed of highly symmetrical orientations of H2 molecule; in the process of dissociative adsorption the line linking hydrogen atoms is al ways parallel to the surface and located on the symmetry plane of the supercell. The results indicate that adsorption is characterized by the energetic barrier (1.18 eV/molecule) and the reaction heat (0.26 eV/ atom).