Approximating catalyst effectiveness factors with reaction rate profiles

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dc.contributor Aalto-yliopisto fi
dc.contributor Aalto University en Alopaeus, Ville 2019-05-06T09:08:48Z 2019-05-06T09:08:48Z 2019-03-13
dc.identifier.citation Alopaeus , V 2019 , ' Approximating catalyst effectiveness factors with reaction rate profiles ' CATALYSTS , vol. 9 , no. 3 , 255 . en
dc.identifier.issn 2073-4344
dc.identifier.other PURE UUID: 2f6cd9e6-82ef-4a1c-9f5d-4160e1281154
dc.identifier.other PURE ITEMURL:
dc.identifier.other PURE LINK:
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dc.description.abstract A novel approximate solution for catalyst effectiveness factors is presented. It is based on carefully selected approximate reaction rate profiles, instead of typical assumption of composition profiles inside the catalyst. This formulation allows analytical solution of the approximate model, leading to a very simple iterative solution for effectiveness factor for general nonlinear reaction stoichiometry and arbitrary catalyst particle shape. The same model can be used with all practical Thiele modulus values, including multicomponent systems with inert compounds. Furthermore, the correct formulation of the underlying physical model equation is discussed. It is shown that an incorrect but often-used model formulation where convective mass transfer has been neglected may lead to much higher errors than the present approximation. Even with a correctly formulated physical model, rigorous discretization of the catalyst particle volume may have unexpectedly high numerical errors, even exceeding those with the present approximate solution. The proposed approximate solution was tested with a number of examples. The first was an equimolar reaction with first order kinetics, for which analytical solutions are available for the standard catalyst particle geometries (slab, long cylinder, and sphere). Then, the method was tested with a second order reaction in three cases: (1) with one pure reactant, (2) with inert present, and (3) with two reactants and non-stoichiometric surface concentrations. Finally, the method was tested with an industrially relevant catalytic toluene hydrogenation including Maxwell-Stefan formulation for the diffusion fluxes. In all the tested systems, the results were practically identical when compared to the analytical solutions or rigorous finite volume solution of the same problem. en
dc.format.mimetype application/pdf
dc.language.iso en en
dc.publisher MDPI AG
dc.relation.ispartofseries CATALYSTS en
dc.relation.ispartofseries Volume 9, issue 3 en
dc.rights openAccess en
dc.subject.other Catalysis en
dc.subject.other Physical and Theoretical Chemistry en
dc.subject.other 215 Chemical engineering en
dc.title Approximating catalyst effectiveness factors with reaction rate profiles en
dc.type A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä fi
dc.description.version Peer reviewed en
dc.contributor.department Department of Chemical and Metallurgical Engineering
dc.subject.keyword Catalyst
dc.subject.keyword Convection
dc.subject.keyword Diffusion
dc.subject.keyword Discretization
dc.subject.keyword Effectiveness factor
dc.subject.keyword Reactive systems
dc.subject.keyword Catalysis
dc.subject.keyword Physical and Theoretical Chemistry
dc.subject.keyword 215 Chemical engineering
dc.identifier.urn URN:NBN:fi:aalto-201905062752
dc.identifier.doi 10.3390/catal9030255
dc.type.version publishedVersion

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