Journal article
Ammonia synthesis and decomposition on a Ru-based catalyst modeled by first-principles
Department of Physics, Technical University of Denmark1
Department of Chemistry, Technical University of Denmark2
Computational Atomic-scale Materials Design, Department of Physics, Technical University of Denmark3
Center for Nanoteknologi, Centers, Technical University of Denmark4
Centre for Catalysis and Sustainable Chemistry, Department of Chemistry, Technical University of Denmark5
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).
Language: | English |
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Year: | 2009 |
Pages: | 1731-1739 |
ISSN: | 18792758 and 00396028 |
Types: | Journal article |
DOI: | 10.1016/j.susc.2008.10.059 |
ORCIDs: | Nørskov, Jens Kehlet |