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2 Polish Journal of Chemistry

2 2002

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On hydrogen Layers on the (100)Titanium Hydride Surface

Gryciuk M., Górecki J.

Polish Journal of Chemistry

2002

Vol. 76 / nr 7

993-999

Electronic structure calculations based on the density functional theory (DFT) have been applied to the adsorption of hydrogen on the (100) plane of TiH2. Calculations have been performed for a supercell of TiH2 and the periodic boundary conditions have been used. Three different monolayers, two double layers and one selected submonolayer of hydrogen have been considered. It is shown that the most dense coverage corresponds to a submonolayer composed of atoms in the bridge position with respect to titanium atoms on the surface. Both, binding energy and the hydrogen density on the surface agree with the experimental results.

Density Functional Theory Calculations of Adsorption of Hydrogen on the (100) Titanium Hydride Surface

Gryciuk M., Górecki J.

Polish Journal of Chemistry

2002

Vol. 76 / nr 1

123-128

Electronic structure calculations based on the density functional theory (DFT) have been applied to the adsorption of hydrogen on the (100) plane of TiH2. Calculations are performed for a single hydrogen atom placed over a supercell of TiH2 and the periodic boundary conditions are used, so effectively such system describes a submonolayer coverage. The total energy have been calculated for three different positions of hydrogen over the TiH2 supercell. The results based on the local density approximation (LDA) and the generalized gradient approximation (GGA) are compared.