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- W2115989730 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)." @default.
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- W2115989730 date "2009-06-01" @default.
- W2115989730 modified "2023-10-16" @default.
- W2115989730 title "Ammonia synthesis and decomposition on a Ru-based catalyst modeled by first-principles" @default.
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- W2115989730 doi "https://doi.org/10.1016/j.susc.2008.10.059" @default.
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