On hydrogen Layers on the (100)Titanium Hydride Surface

• Autorzy: Gryciuk M. , Górecki J.
• Języki publikacji: EN

Abstrakty

EN

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.

Słowa kluczowe

EN

ab-initio quantum chemical methods; adsorption; density functional calculations; hydrogen; titanium hydride

• Wydawca: Polskie Towarzystwo Chemiczne
• Czasopismo: Polish Journal of Chemistry
• Rocznik: 2002
• Tom: Vol. 76 / nr 7
• Strony: 993--999
• Opis fizyczny: Bibliogr. 20 poz., rys.

Twórcy

autor

Gryciuk M.

• Institute of Physical Chemistry, Polish Academy of Sciences, Kasprzaka 44/52, 01-224 Warsaw, Poland

autor

Górecki J.

• Institute of Physical Chemistry, Polish Academy of Sciences, Kasprzaka 44/52, 01-224 Warsaw, Poland

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