Insights into the ammonia synthesis from first-principles

Publication: Research - peer-reviewConference article – Annual report year: 2006

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A new set of measurements is used to further test a recently published first-principles model for the ammonia (NH3) synthesis on an unpromoted Ru-based catalyst. A direct comparison shows an overall good agreement in NH3 productivity between the model and the experiment. In addition, macro-properties, such as apparent activation energies and reaction orders, are calculated from the first-principles model. Our analysis shows that the reaction order of N-2 is unity under all considered conditions, whereas the reaction orders of H-2 and NH3 depend on reaction conditions. (c) 2006 Elsevier B.V. All rights reserved.
Original languageEnglish
JournalSurface Science
Publication date2006
Volume600
Issue18
Pages4264-4268
ISSN0039-6028
DOIs
StatePublished

Conference

Conference23rd European Conference on Surface Science
CountryGermany
CityBerlin
Period04/09/0509/09/05
Internet addresshttp://users.physik.fu-berlin.de/~femtoweb/newfemtos/workshop/Ecoss23/start.html
CitationsWeb of Science® Times Cited: 10

Keywords

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