Mechanistic kinetic modelling of the catalytic nitrates reduction process
Fan, Xiaolei, Franch, C., Palomares, E. and Lapkin, Alexei (2011) Mechanistic kinetic modelling of the catalytic nitrates reduction process. In: The 8th European Congress of Chemical Engineering (ECCE 8), Berlin, Germany, Sep 25-29, 2011Full text not available from this repository.
A kinetic model including coupled surface reactions, liquid-phase equilibrium and mass trasnfer steps was developed for the reaction of catalytic reduction of nitrates with H2 over bimetallic catalysts. The model was constructed from the well-described molecular mechanism of NO3- and NO2- reduction by H2 as well as the role of mono- and bimetallic active sites. The model was validated by the experimental data and showed the capability of describing reaction profiles once the kinetic parameters were obtained from experimental kinetic data. The developed model offers detailed information on the surface species concentrations, thus providing mechanistic insights into the influence of operating conditions on reactivity and selectivity. The model accounts for the influence of gas-to-liquid and liquid-to-solid mass transfer steps on the selectivity to N2. Simulation of the experimental conditions showed that the presence of mass transfer resistance strongly affects NO*/H* ratio and results in a deterioration in the selectivity to N2. The methodology of employing nano-scale mechanistic models to investigate the effects of macroscopic experimental parameters on the reaction output was established, which shows the possibility of gaining an insight into catalytic processes. The obtained knowledge is being used to design a more optimised ‘reaction environment’, using new capabilities of nano-scale materials and process intensification.
|Item Type:||Conference Item (Speech)|
|Subjects:||T Technology > TA Engineering (General). Civil engineering (General)
T Technology > TP Chemical technology
|Divisions:||Faculty of Science > Engineering|
|Status:||Not Peer Reviewed|
|Conference Paper Type:||Speech|
|Title of Event:||The 8th European Congress of Chemical Engineering (ECCE 8)|
|Type of Event:||Conference|
|Location of Event:||Berlin, Germany|
|Date(s) of Event:||Sep 25-29, 2011|
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