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

The adsorption of H/D atoms on the graphite (0001) surface is investigated by means of both high-resolution electron-energy loss spectroscopy (HREELS) and periodic first-principle density-functional theory. The two methods converge towards two modes of adsorption: adsorption in clusters of about fou...

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Bibliographic Details
Published in:The Journal of chemical physics 2005-09, Vol.123 (12), p.124701-124701-6
Main Authors: Allouche, A., Ferro, Y., Angot, T., Thomas, C., Layet, J.-M.
Format: Article
Language:English
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Summary:The adsorption of H/D atoms on the graphite (0001) surface is investigated by means of both high-resolution electron-energy loss spectroscopy (HREELS) and periodic first-principle density-functional theory. The two methods converge towards two modes of adsorption: adsorption in clusters of about four hydrogen atoms and adsorption in pairs of atoms on contiguous carbon sites. The desorption energies estimated from the calculated dissociation energies range from 8 to 185 kJ mol − 1 leading to an estimated surface coverage at saturations of 30 - 44 at. % . These results are compared with previous thermal desorption spectroscopy results. New HREEL signal assignments are proposed based on quantum calculations.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.2043008