Density Functional Study of Pd Nanoparticles with Subsurface Impurities of Light Element Atoms Full article
| Journal |
PCCP: Physical Chemistry Chemical Physics
ISSN: 1463-9076 , E-ISSN: 1463-9084 |
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| Output data | Year: 2004, Volume: 6, Number: 1, Pages: 116-123 Pages count : 8 DOI: 10.1039/b311054k | ||||
| Tags | OXYGEN-ADSORPTION; OXIDE FORMATION; CO ADSORPTION; BASIS-SETS; HYDROGEN; Pd(111); CARBON; SURFACE; ABSORPTION; CATALYSTS | ||||
| Authors |
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| Affiliations |
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Funding (2)
| 1 | German Research Foundation | |
| 2 | Verband der Chemischen Industrie |
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.
Cite:
Yudanov I.V.
, Neyman K.M.
, Rösch N.
Density Functional Study of Pd Nanoparticles with Subsurface Impurities of Light Element Atoms
PCCP: Physical Chemistry Chemical Physics. 2004. V.6. N1. P.116-123. DOI: 10.1039/b311054k WOS Scopus РИНЦ ANCAN OpenAlex
Density Functional Study of Pd Nanoparticles with Subsurface Impurities of Light Element Atoms
PCCP: Physical Chemistry Chemical Physics. 2004. V.6. N1. P.116-123. DOI: 10.1039/b311054k WOS Scopus РИНЦ ANCAN OpenAlex
Dates:
| Submitted: | Sep 11, 2003 |
| Accepted: | Nov 12, 2003 |
| Published online: | Dec 2, 2003 |
| Published print: | Jan 7, 2004 |
Identifiers:
| Web of science: | WOS:000187438000018 |
| Scopus: | 2-s2.0-1642523776 |
| Elibrary: | 13455116 |
| Chemical Abstracts: | 2003:989700 |
| Chemical Abstracts (print): | 140:170179 |
| OpenAlex: | W2156769462 |