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, M. A. Ratner

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

128 Scopus citations

Abstract

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 (US)
Pages (from-to)279-292
Number of pages14
JournalSurface Science
Volume59
Issue number1
DOIs
StatePublished - Sep 1976

Funding

* Work partially supported by the US Energy Research and Development Administration, ERDA” ** Work partially supported by the US Energy Research and Development Administration, ERDA (Contract AT{1 l-1)-3077). 0 Current address: Sandia Laboratories, Livermore, California 94550, USA. ? Deceased. &+A .P. Sloan Foundation Fehow.

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films
  • Materials Chemistry

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