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Simulation of catalytic reduction of nitrates based on a mechanistic model
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Fan, Xiaolei, Franch, Cristina, Palomares, Eduardo and Lapkin, Alexei. (2011) Simulation of catalytic reduction of nitrates based on a mechanistic model. Chemical Engineering Journal, Vol.175 . pp. 458-467. ISSN 1385-8947
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Official URL: http://dx.doi.org/10.1016/j.cej.2011.09.069
Abstract
A model including coupled surface reactions, liquid-phase equilibrium and mass transfer steps was developed for the reaction of catalytic reduction of nitrates with H(2) over bimetallic catalysts. The model was constructed from the molecular mechanism of NO(3)(-) and NO(2)(-) reduction including description of the roles of mono- and bimetallic active sites. The model was validated against experimental data and was used to obtain detailed information on the concentrations of surface species, thus providing mechanistic insights into the influence of operating conditions on reactivity and selectivity. Simulation of the model with different experimental conditions showed that the presence of external mass transfer resistances strongly affects the surface species NO(+) and NH(+) and results in deterioration of selectivity to N(2). The obtained knowledge is being used to design a more optimised 'reaction environment' in the specific case of the nitrates reduction reaction, using new capabilities of nano-scale materials and process intensification. A modeling approach adopted in this study can be generalised as a methodology of investigating complex reaction systems. (C) 2011 Elsevier BM. All rights reserved.
| Item Type: | Journal Article |
|---|---|
| Subjects: | T Technology > TA Engineering (General). Civil engineering (General) T Technology > TP Chemical technology |
| Divisions: | Faculty of Science > Engineering |
| Journal or Publication Title: | Chemical Engineering Journal |
| Publisher: | Elsevier BV |
| ISSN: | 1385-8947 |
| Date: | 15 November 2011 |
| Volume: | Vol.175 |
| Number of Pages: | 10 |
| Page Range: | pp. 458-467 |
| Identification Number: | 10.1016/j.cej.2011.09.069 |
| Status: | Peer Reviewed |
| Publication Status: | Published |
| Access rights to Published version: | Restricted or Subscription Access |
| Funder: | European Community |
| Grant number: | 226347 (European Community) |
| URI: | http://wrap.warwick.ac.uk/id/eprint/41969 |
Data sourced from Thomson Reuters' Web of Knowledge
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