Approximating catalyst effectiveness factors with reaction rate profiles

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Approximating catalyst effectiveness factors with reaction rate profiles. / Alopaeus, Ville.

In: CATALYSTS, Vol. 9, No. 3, 255, 13.03.2019.

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@article{2f6cd9e682ef4a1c9f5d4160e1281154,
title = "Approximating catalyst effectiveness factors with reaction rate profiles",
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.",
keywords = "Catalyst, Convection, Diffusion, Discretization, Effectiveness factor, Reactive systems",
author = "Ville Alopaeus",
year = "2019",
month = "3",
day = "13",
doi = "10.3390/catal9030255",
language = "English",
volume = "9",
journal = "CATALYSTS",
issn = "2073-4344",
publisher = "MDPI AG",
number = "3",

}

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TY - JOUR

T1 - Approximating catalyst effectiveness factors with reaction rate profiles

AU - Alopaeus, Ville

PY - 2019/3/13

Y1 - 2019/3/13

N2 - 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.

AB - 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.

KW - Catalyst

KW - Convection

KW - Diffusion

KW - Discretization

KW - Effectiveness factor

KW - Reactive systems

UR - http://www.scopus.com/inward/record.url?scp=85064214991&partnerID=8YFLogxK

U2 - 10.3390/catal9030255

DO - 10.3390/catal9030255

M3 - Article

VL - 9

JO - CATALYSTS

JF - CATALYSTS

SN - 2073-4344

IS - 3

M1 - 255

ER -

ID: 33415932