Investigation of the structure sensitivity of nitrogen adsorption on single crystal ruthenium clusters using density functional theory

D. J. Dooling*, L. J. Broadbelt

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

4 Scopus citations

Abstract

Ruthenium has long been known to be an effective catalyst for ammonia synthesis. However, compared to the traditional iron-based catalysts, studies on ruthenium-based catalysts are limited. The rate determining step of ammonia synthesis, the dissociative adsorption of dinitrogen, has been shown to be extremely structure sensitive on both iron and ruthenium catalysts. To study this structure sensitivity on ruthenium, density functional theory calculations were performed on Ru(001) and Ru(110) clusters. End-on, side-on, and dissociated adsorption states were investigated on both surfaces. While the Ru(110) cluster could stabilize all three adsorption modes, a minimum energy structure for the side-on adsorption on Ru(001) could not be found. It is likely that this side-on mode can provide a low energy pathway to the dissociated state, thereby resultins in faster dissociative adsorption on Ru(110).

Original languageEnglish (US)
Pages (from-to)251-259
Number of pages9
JournalStudies in Surface Science and Catalysis
Volume109
StatePublished - Jan 1 1997

ASJC Scopus subject areas

  • Catalysis
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

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