Journal of Molecular Modeling

, 17:2305 | Cite as

Hydrogen sequential dissociative chemisorption on Nin(n = 2~9,13) clusters: comparison with Pt and Pd

  • Chenggang Zhou
  • Shujuan Yao
  • Qingfan Zhang
  • Jinping Wu
  • Ming Yang
  • Robert C. Forrey
  • Hansong ChengEmail author
Original Paper


Hydrogen dissociative chemisorption and desorption on small lowest energy Nin 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 H2 dissociative chemisorption is both thermodynamically and kinetically favorable and the H atoms on the clusters are mobile. Calculations on the sequential H2 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 Nin clusters is similar to that of Pdn clusters but considerably smaller than that of Ptn clusters. Comparison of hydrogen dissociative chemisorption energies and H desorption energies at full H-coverage among the Ni family clusters was made.


Hydrogen dissociative chemisorption Nickel clusters Palladium clusters Platinum clusters 



The work conducted at China University of Geosciences was supported by the National Natural Science Foundation of China. (Grant No. 20973159). R. C. F. acknowledges support by the National Science Foundation (Grant No. PHY-0854838). The work at NUS (National University of Singapore) was supported by a NUS start-up fund.


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Copyright information

© Springer-Verlag 2011

Authors and Affiliations

  • Chenggang Zhou
    • 1
    • 2
  • Shujuan Yao
    • 3
  • Qingfan Zhang
    • 2
  • Jinping Wu
    • 2
  • Ming Yang
    • 2
  • Robert C. Forrey
    • 4
  • Hansong Cheng
    • 1
    • 2
    Email author
  1. 1.Department of ChemistryNational University of SingaporeSingaporeSingapore
  2. 2.Sustainable Energy LaboratoryChina University of Geosciences (Wuhan)WuhanChina
  3. 3.College of Materials Science and EngineeringLiaocheng UniversityLiaochengChina
  4. 4.Department of PhysicsPenn State UniversityReadingUSA

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