A molecular complex model for the chemisorption of hydrogen on a nickel surface

C. F. Melius, J. W. Moskowitz, A. P. Mortola, M. B. Baillie, Mark A Ratner

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The chemisorption of hydrogen on nickel is studied using a localized surface complex: H2 + Ni2 → Ni2H2. The electronic structure was calculated using ab initio methods which included electron correlation, the core electrons of Ni being replaced by an ab initio quality effective potential. We find that the chemisorptive bond of H on Ni is formed primarily to the Ni 4s electron, the 3d electrons remaining localized on the individual Ni atoms. The dissociative chemisorption process is explained in terms of Woodward-Hoffmann correlation diagrams, with the d electrons allowing the reaction to occur on an otherwise forbidden reaction path involving a biradical Intermediate.

Original languageEnglish
Pages (from-to)279-292
Number of pages14
JournalSurface Science
Issue number1
Publication statusPublished - 1976


ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Condensed Matter Physics
  • Surfaces and Interfaces

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