Ammonia synthesis and decomposition on a Ru-based catalyst modeled by first-principles

A. Hellman, Johanna Karoliina Honkala, Ioannis Remediakis, Ashildur Logadottir, A. Carlsson, S. Dahl, Christina Hviid Christensen, Jens Kehlet Nørskov

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

A recently published first-principles model for the ammonia synthesis on an unpromoted Ru-based catalyst is extended to also describe ammonia decomposition. In addition, further analysis concerning trends in ammonia productivity, surface conditions during the reaction, and macro-properties, such as apparent activation energies and reaction orders are provided. All observed trends in activity are captured by the model and the absolute value of ammonia synthesis/decomposition productivity is predicted to within a factor of 1-100 depending on the experimental conditions. Moreover it is shown: (i) that small changes in the relative adsorption potential energies are sufficient to get a quantitative agreement between theory and experiment (Appendix A) and (ii) that it is possible to reproduce results from the first-principles model by a simple micro-kinetic model (Appendix B).
Original languageEnglish
JournalSurface Science
Volume603
Issue number10-12
Pages (from-to)1731-1739
ISSN0039-6028
DOIs
Publication statusPublished - 2009

Keywords

  • Surface chemical reaction
  • Monte Carlo simulations
  • Density functional theory
  • Ruthenium
  • NH3 sunthesis
  • Catalysis

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