- -

Simulation of catalytic reduction of nitrates based on a mechanistic model

RiuNet: Institutional repository of the Polithecnic University of Valencia

Share/Send to

Cited by

Statistics

  • Estadisticas de Uso

Simulation of catalytic reduction of nitrates based on a mechanistic model

Show simple item record

Files in this item

dc.contributor.author Fan, Xiaolei es_ES
dc.contributor.author Franch Martí, Cristina es_ES
dc.contributor.author Palomares Gimeno, Antonio Eduardo es_ES
dc.contributor.author Lapkin, Alexei A. es_ES
dc.date.accessioned 2016-02-01T12:48:07Z
dc.date.available 2016-02-01T12:48:07Z
dc.date.issued 2011-11-15
dc.identifier.issn 1385-8947
dc.identifier.uri http://hdl.handle.net/10251/60426
dc.description.abstract [EN] 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. es_ES
dc.description.sponsorship This work was supported by the European Community's Seventh Framework Programme under project "MONACAT", Grant agreement No. 226347. en_EN
dc.language Inglés es_ES
dc.publisher Elsevier es_ES
dc.relation.ispartof Chemical Engineering Journal es_ES
dc.rights Reserva de todos los derechos es_ES
dc.subject Nitrate reduction es_ES
dc.subject Reaction modeling es_ES
dc.subject.classification INGENIERIA QUIMICA es_ES
dc.title Simulation of catalytic reduction of nitrates based on a mechanistic model es_ES
dc.type Artículo es_ES
dc.identifier.doi 10.1016/j.cej.2011.09.069
dc.relation.projectID info:eu-repo/grantAgreement/EC/FP7/226347/EU/Monolithic reactors structured at the nano and micro levels for catalytic water purification/ es_ES
dc.rights.accessRights Cerrado es_ES
dc.contributor.affiliation Universitat Politècnica de València. Instituto Universitario Mixto de Tecnología Química - Institut Universitari Mixt de Tecnologia Química es_ES
dc.contributor.affiliation Universitat Politècnica de València. Departamento de Ingeniería Química y Nuclear - Departament d'Enginyeria Química i Nuclear es_ES
dc.description.bibliographicCitation Fan, X.; Franch Martí, C.; Palomares Gimeno, AE.; Lapkin, AA. (2011). Simulation of catalytic reduction of nitrates based on a mechanistic model. Chemical Engineering Journal. 175:458-467. https://doi.org/10.1016/j.cej.2011.09.069 es_ES
dc.description.accrualMethod S es_ES
dc.relation.publisherversion http://dx.doi.org/10.1016/j.cej.2011.09.069 es_ES
dc.description.upvformatpinicio 458 es_ES
dc.description.upvformatpfin 467 es_ES
dc.type.version info:eu-repo/semantics/publishedVersion es_ES
dc.description.volume 175 es_ES
dc.relation.senia 213917
dc.contributor.funder European Commission


This item appears in the following Collection(s)

Show simple item record