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

Publication: Research - peer-reviewJournal article – Annual report year: 2009

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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
Issue number10-12
Pages (from-to)1731-1739
StatePublished - 2009
CitationsWeb of Science® Times Cited: 42


  • Surface chemical reaction, Monte Carlo simulations, Density functional theory, Ruthenium, NH3 sunthesis, Catalysis
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ID: 6483760