Carbon-supported palladium catalysts. Molecular orbital study

Irena Efremenko*, Moshe Sheintuch

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

38 Scopus citations


Geometric and electronic structures of palladium clusters supported on activated carbon (Pdn/AC) are analyzed using semiempirical quantum chemical modeling for n=1-22. Qualitative reliability of the results is checked by DFT calculations for n=1-6. Supported Pd atoms and clusters are shown to be strongly bound to unsaturated and defect surface sites. In such positions, interaction of Pd atoms with the support is much stronger than that with each other. That provides the driving force for atomic dispersity of Pd/AC catalysts. Geometry of small clusters is determined by morphology of an adhesion position. Nanosized particles form compact three-dimensional structures with close-packed triangular surfaces. AC support causes notable excitations in the electronic structure of metal atoms directly bound to the support, resulting in the direct nucleation of fcc-like structures. These excitations are quickly extinguishing when moving far from the support surface.

Original languageEnglish
Pages (from-to)53-67
Number of pages15
JournalJournal of Catalysis
Issue number1
StatePublished - 15 Feb 2003
Externally publishedYes


  • Activated carbon
  • Clusters
  • DFT
  • Palladium
  • Semiempirical quantum chemical modeling
  • Supported catalysts


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