Insights into the ammonia synthesis from first-principles

A. Hellmann, Johanna Karoliina Honkala, Ioannis Remediakis, Ashildur Logadottir, A. Carlsson, S. Dahl, Claus H. Christensen, Jens Kehlet Nørskov

Research output: Contribution to journalConference articleResearchpeer-review

Abstract

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
Volume600
Issue number18
Pages (from-to)4264-4268
ISSN0039-6028
DOIs
Publication statusPublished - 2006
Event23rd European Conference on Surface Science - Berlin, Germany
Duration: 4 Sep 20059 Sep 2005
http://users.physik.fu-berlin.de/~femtoweb/newfemtos/workshop/Ecoss23/start.html

Conference

Conference23rd European Conference on Surface Science
Country/TerritoryGermany
CityBerlin
Period04/09/200509/09/2005
Internet address

Keywords

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

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