Sequential H2 chemisorption and H desorption on icosahedral Pt13 and Pd13 clusters: A density functional theory study

Chenggang Zhou, Shujuan Yao, Jinping Wu, Liang Chen, Robert R. Forrey, Hansong Cheng

Research output: Contribution to journalArticlepeer-review

15 Scopus citations


We present a density functional theory (DFT) study on the sequential H 2 dissociative chemisorption and H desorption on icosahedral Pt 13 and Pd13 clusters. The coverage dependence of the sequential adsorption and desorption energies are given along with the charge transfer from metals to H. At low H coverage, the dissociation takes place at an atop site before diffusion redistributes the atoms to well-separated edge sites. At higher coverage, the edge sites become filled and the cluster undergoes a structure-transition from icosahedral to an fcc-like structure (these transitions occur at 10 H atoms for Pt13 and 24 H atoms for Pd13). Upon further H loading, the dissociated H atoms may reside at the cluster surface or be pulled inside to interact with the core metal atom. Ab initio molecular dynamics simulation and bond-distance distribution analysis shows that H-saturation occurs at 44 H atoms for Pt13 and 30 H atoms for Pd13. The calculated H2 dissociative chemisorption energy and H desorption energy at saturation is 0.90 eV and 2.02 eV for Pt 13, and 0.76 eV and 2.04 eV for Pd13, respectively. These values are comparable with what was reported for smaller close-packed clusters, which suggests that the catalytic performance of these transition metal clusters may not vary significantly with particle size or shape but instead depends primarily on the available surface metal atoms which can be accessed by H atoms.

Original languageEnglish (US)
Pages (from-to)1320-1327
Number of pages8
JournalJournal of Computational and Theoretical Nanoscience
Issue number6
StatePublished - Jun 2009

All Science Journal Classification (ASJC) codes

  • General Chemistry
  • General Materials Science
  • Condensed Matter Physics
  • Computational Mathematics
  • Electrical and Electronic Engineering


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