Hydrogen dissociative chemisorption and desorption on saturated subnano palladium clusters (Pdn, n = 2-9)

Chenggang Zhou, Shujuan Yao, Jinping Wu, Robert C. Forrey, Liang Chen, Akitomo Tachibana, Hansong Cheng

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H2 sequential dissociative chemisorption on small palladium clusters was studied using density functional theory. The chosen clusters Pdn (n = 2-9) are of the lowest energy structures for each n. H 2 dissociative chemisorption and subsequent H atom migration on the bare Pd clusters were found to be nearly barrierless. The dissociative chemisorption energy of H2 and the desorption energy of H atom in general decrease with the coverage of H atoms and thus the catalytic efficiency decreases as the H loading increases. These energies at full cluster saturation were identified and found to vary in small energy ranges regardless of cluster size. As H loading increases, the clusters gradually change their bonding from metallic character to covalent character. For the selected Pd clusters, the capacity to adsorb H atoms increases almost proportionally with cluster size; however, it was found that the capacity of Pd clusters to adsorb H atoms is, on average, substantially smaller than that of small Pt clusters, suggesting that the catalytic efficiency of Pt nanoparticles is superior to Pd nanoparticles in catalyzing dissociative chemisorption of H2 molecules.

Original languageEnglish (US)
Pages (from-to)5445-5451
Number of pages7
JournalPhysical Chemistry Chemical Physics
Issue number35
StatePublished - Sep 10 2008

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry


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