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Theoretical study of the adsorption of rhodium on a TiO2 (1 1 0)-1 1 surface

Result description

Density functional theory (DFT) calculations were used to study the adsorption of rhodium on a TiO2 (1 1 0)-1 1 surface as a function of coverage. It was found that Rh atom prefers the hollow site between a bridging oxygen atom, a threefold oxygen atom and a fivefold coordinated Ti atom, regardless of the coverage used. DFT calculations also suggest that Rh?Rh interaction is attractive along the [0 0 1] direction, implying that the Rh 1D nanostructure should grow preferentially along this direction. Simulated Rh dimer clusters resemble strongly Pd dimers resolved in STM experiments suggesting that both metals occupy the same adsorption site at the TiO2 (1 1 0) surface.

Keywords

density functional theoryrhodiumoxide surfacescanning tunneling spectroscopy

The result's identifiers

Alternative languages

  • Result language

    angličtina

  • Original language name

    Theoretical study of the adsorption of rhodium on a TiO2 (1 1 0)-1 1 surface

  • Original language description

    Density functional theory (DFT) calculations were used to study the adsorption of rhodium on a TiO2 (1 1 0)-1 1 surface as a function of coverage. It was found that Rh atom prefers the hollow site between a bridging oxygen atom, a threefold oxygen atom and a fivefold coordinated Ti atom, regardless of the coverage used. DFT calculations also suggest that Rh?Rh interaction is attractive along the [0 0 1] direction, implying that the Rh 1D nanostructure should grow preferentially along this direction. Simulated Rh dimer clusters resemble strongly Pd dimers resolved in STM experiments suggesting that both metals occupy the same adsorption site at the TiO2 (1 1 0) surface.

  • Czech name

    —

  • Czech description

    —

Classification

  • Type

    Jx - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

  • CEP classification

    BM - Solid-state physics and magnetism

  • OECD FORD branch

    —

Result continuities

Others

  • Publication year

    2012

  • Confidentiality

    S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Data specific for result type

  • Name of the periodical

    Applied Surface Science

  • ISSN

    0169-4332

  • e-ISSN

    —

  • Volume of the periodical

    258

  • Issue of the periodical within the volume

    10

  • Country of publishing house

    NL - THE KINGDOM OF THE NETHERLANDS

  • Number of pages

    5

  • Pages from-to

    4478-4482

  • UT code for WoS article

    000300991400042

  • EID of the result in the Scopus database

    —

Basic information

Result type

Jx - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

Jx

CEP

BM - Solid-state physics and magnetism

Year of implementation

2012

Similar results(10)

The effect of potassium on the adsorption of gold on the TiO2 (110) ?1 x 1 surfaceComparison of chlorine and oxygen adsorption on the ferromagnetic Fe(0 0 1) surface: Density-functional theory studyAdsorption of PTCDA on Ge(001)