Density Functional Theory Calculations of Adsorption of Hydrogen 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 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.

Słowa kluczowe

EN

ab-initio quantum chemical methods; adsorption; density functional calculations; low index single crystal surfaces

• Wydawca: Polskie Towarzystwo Chemiczne
• Czasopismo: Polish Journal of Chemistry
• Rocznik: 2002
• Tom: Vol. 76 / nr 1
• Strony: 123--128
• Opis fizyczny: Bibliogr. 16 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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