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Issue 1, 2004
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Density functional study of Pd nanoparticles with subsurface impurities of light element atoms

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Abstract

Atomic H, C, N and O at the surface and in the subsurface region of Pd nanoparticles were studied theoretically using an all-electron scalar relativistic density functional approach. We modelled nanosize metal clusters by the three-dimensional crystallites Pd79 and Pd116 chosen as octahedral fragments of bulk Pd; these clusters expose (111) and (001) facets. Adsorbed atoms were located at the three-fold hollow sites in the centre of (111) facets. Migration of the atoms from the surface of the cluster Pd79 to the octahedral subsurface (oss) site below was considered. Migration of C from the surface hollow site to the oss position was found to be almost isoenergetic; migration of H is somewhat endothermic (by 0.5 eV). For N and O, a lager endothermicity was calculated. Both H and C species exhibit moderate activation barriers for the diffusion to the oss site. C and O atoms in the tetrahedral subsurface (tss) position of the cluster Pd116 were also studied. For both species, this location is energetically disfavoured, although the endothermic effect of O atom migration to the tss position is ∼0.5 eV smaller than to the oss site. Subsurface C impurities were calculated to reduce the adsorption energy of CO molecules at Pd clusters.

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Publication details

The article was received on 11 Sep 2003, accepted on 12 Nov 2003 and first published on 02 Dec 2003


Article type: Paper
DOI: 10.1039/B311054K
Phys. Chem. Chem. Phys., 2004,6, 116-123

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    Density functional study of Pd nanoparticles with subsurface impurities of light element atoms

    I. V. Yudanov, K. M. Neyman and N. Rösch, Phys. Chem. Chem. Phys., 2004, 6, 116
    DOI: 10.1039/B311054K

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