Ammonia synthesis and decomposition on a Ru-based catalyst modeled by first-principles |
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Authors: | A Hellman K Honkala IN Remediakis á Logadóttir A Carlsson S Dahl CH Christensen JK N?rskov |
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Institution: | 1. Haldor Topsøe A/S, Nymøllevej 55, DK-2800 Lyngby, Denmark;2. Center for Atomic-Scale Materials Design, Department of Physics, NanoDTU, Technical University of Denmark, Building 307, DK-2800 Lyngby, Denmark;3. Center for Sustainable and Green Chemistry, Department of Chemistry, NanoDTU, Technical University of Denmark, DK-2800 Lyngby, Denmark;1. Bonn, Germany;2. Seattle, USA |
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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). |
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