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

Research output: Contribution to journalArticle

10 Citations (Scopus)

Abstract

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
Volume17
Issue number9
DOIs
StatePublished - Sep 1 2011

Fingerprint

Chemisorption
chemisorption
Hydrogen
hydrogen
Desorption
Density functional theory
hollow
desorption
Adsorption
Atoms
energy
density functional theory
saturation
adsorption

All Science Journal Classification (ASJC) codes

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

Cite this

Zhou, Chenggang ; Yao, Shujuan ; Zhang, Qingfan ; Wu, Jinping ; Yang, Ming ; Forrey, Robert C. ; Cheng, Hansong. / Hydrogen sequential dissociative chemisorption on Ni n(n = 2∼9,13) clusters : Comparison with Pt and Pd. In: Journal of Molecular Modeling. 2011 ; Vol. 17, No. 9. pp. 2305-2311.
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Hydrogen sequential dissociative chemisorption on Ni n(n = 2∼9,13) clusters : Comparison with Pt and Pd. / Zhou, Chenggang; Yao, Shujuan; Zhang, Qingfan; Wu, Jinping; Yang, Ming; Forrey, Robert C.; Cheng, Hansong.

In: Journal of Molecular Modeling, Vol. 17, No. 9, 01.09.2011, p. 2305-2311.

Research output: Contribution to journalArticle

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AU - Zhou, Chenggang

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