Hydrogen sequential dissociative chemisorption on Ni n(n = 2∼9,13) clusters: Comparison with Pt and Pd

Chenggang Zhou, Shujuan Yao, Qingfan Zhang, Jinping Wu, Ming Yang, Robert C. Forrey, Hansong Cheng

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Hydrogen dissociative chemisorption and desorption on small lowest energy Ni n clusters up to n;=;13 as a function of H coverage was studied using density functional theory. H adsorption on the clusters was found to be preferentially at edge sites followed by 3-fold hollow sites and on-top sites. The minimum energy path calculations suggest that H 2 dissociative chemisorption is both thermodynamically and kinetically favorable and the H atoms on the clusters are mobile. Calculations on the sequential H 2 dissociative chemisorption on the clusters indicate that the edge sites are populated first and subsequently several on-top sites and hollow sites are also occupied upon full cluster saturation. In all cases, the average hydrogen capacity on Ni n clusters is similar to that of Pd n clusters but considerably smaller than that of Pt n clusters. Comparison of hydrogen dissociative chemisorption energies and H desorption energies at full H-coverage among the Ni family clusters was made.

Original languageEnglish (US)
Pages (from-to)2305-2311
Number of pages7
JournalJournal of Molecular Modeling
Issue number9
StatePublished - Sep 2011

All Science Journal Classification (ASJC) codes

  • Catalysis
  • Computer Science Applications
  • Physical and Theoretical Chemistry
  • Organic Chemistry
  • Inorganic Chemistry
  • Computational Theory and Mathematics


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