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Hydrogen adsorption on graphite (0001) surface: a combined spectroscopy-density-functional-theory study.

A Allouche1, Y Ferro, T Angot

  • 1Physique des Interactions Ioniques et Moléculaires, Université de Provence and Centre National de la Recherche Scientifique, Unité Mixte de Recherche (CNRS-UMR) 6633, Campus de Saint Jérôme Service 242, France. alain.allouche@up.univ-mrs.fr

The Journal of Chemical Physics
|January 10, 2006
PubMed
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Hydrogen and deuterium atoms adsorb on graphite surfaces in clusters or pairs. Calculated desorption energies suggest significant surface coverage, with new HREEL signal assignments proposed.

Area of Science:

  • Surface science
  • Materials science
  • Physical chemistry

Background:

  • Understanding atom adsorption on surfaces is crucial for catalysis and materials development.
  • Graphite surfaces are model systems for studying adsorption phenomena.

Purpose of the Study:

  • To investigate hydrogen/deuterium atom adsorption on graphite (0001) surfaces.
  • To determine adsorption modes, energies, and surface coverage.
  • To propose new assignments for high-resolution electron-energy loss spectroscopy (HREELS) signals.

Main Methods:

  • High-resolution electron-energy loss spectroscopy (HREELS).
  • Periodic first-principle density-functional theory (DFT) calculations.

Main Results:

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  • Identified two adsorption modes: clusters of four hydrogen atoms and pairs on contiguous carbon sites.
  • Estimated desorption energies range from 8 to 185 kJ/mol.
  • Predicted surface coverage at saturation between 30-44 atomic percent.
  • Proposed new HREEL signal assignments based on quantum calculations.

Conclusions:

  • H/D atom adsorption on graphite (0001) occurs in distinct clustered and paired configurations.
  • Calculated adsorption and desorption energies provide insights into surface coverage.
  • Combined experimental and theoretical approaches yield new interpretations of HREELS data.