Assessment of 1-Dimensional Catalytic Reactors Using Constrained Gibbs Free Energy Minimization Method

Water Gas Shift and Carbon Monoxide Methanation Case

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Abstract

Catalytic 1-dimensional reactor models were developed using the Gibbs energy minimization approach in order to describe gas composition, molar fractions, and conversions of both water gas shift and carbon monoxide methanation at low partial pressure ratios of CO/H2. The extent of reaction in terms of CO amount in the system was used as an additional constraint on the chemical system while solving the local thermodynamic equilibrium. The validity of the model was checked against experimental data gathered from the literature. The known theory about heterogeneous catalysis was incorporated in the Gibbsian multiphase analysis by means of the advancements of a diffusional limited water gas shift reaction and the catalyzed methanation of CO using virtual phases in the conservation matrix. The advantages of the use of this technique to describe a 1D catalyzed reaction, namely qualitative data regarding the chemical system and reduced ordinary differential equations (ODE) input, among others, are outlined in this report.

Original languageEnglish
Pages (from-to)13010-13019
Number of pages10
JournalIndustrial & Engineering Chemistry Research
Volume56
Issue number45
DOIs
Publication statusPublished - 15 Nov 2017
MoE publication typeA1 Journal article-refereed

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Methanation
Water gas shift
Gibbs free energy
Carbon Monoxide
Carbon monoxide
Ordinary differential equations
Partial pressure
Catalysis
Conservation
Thermodynamics
Chemical analysis
Gases

Cite this

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title = "Assessment of 1-Dimensional Catalytic Reactors Using Constrained Gibbs Free Energy Minimization Method: Water Gas Shift and Carbon Monoxide Methanation Case",
abstract = "Catalytic 1-dimensional reactor models were developed using the Gibbs energy minimization approach in order to describe gas composition, molar fractions, and conversions of both water gas shift and carbon monoxide methanation at low partial pressure ratios of CO/H2. The extent of reaction in terms of CO amount in the system was used as an additional constraint on the chemical system while solving the local thermodynamic equilibrium. The validity of the model was checked against experimental data gathered from the literature. The known theory about heterogeneous catalysis was incorporated in the Gibbsian multiphase analysis by means of the advancements of a diffusional limited water gas shift reaction and the catalyzed methanation of CO using virtual phases in the conservation matrix. The advantages of the use of this technique to describe a 1D catalyzed reaction, namely qualitative data regarding the chemical system and reduced ordinary differential equations (ODE) input, among others, are outlined in this report.",
author = "Paiva, {Eduardo J.M.} and Risto Pajarre and Petteri Kangas and Pertti Koukkari",
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T1 - Assessment of 1-Dimensional Catalytic Reactors Using Constrained Gibbs Free Energy Minimization Method

T2 - Water Gas Shift and Carbon Monoxide Methanation Case

AU - Paiva, Eduardo J.M.

AU - Pajarre, Risto

AU - Kangas, Petteri

AU - Koukkari, Pertti

PY - 2017/11/15

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N2 - Catalytic 1-dimensional reactor models were developed using the Gibbs energy minimization approach in order to describe gas composition, molar fractions, and conversions of both water gas shift and carbon monoxide methanation at low partial pressure ratios of CO/H2. The extent of reaction in terms of CO amount in the system was used as an additional constraint on the chemical system while solving the local thermodynamic equilibrium. The validity of the model was checked against experimental data gathered from the literature. The known theory about heterogeneous catalysis was incorporated in the Gibbsian multiphase analysis by means of the advancements of a diffusional limited water gas shift reaction and the catalyzed methanation of CO using virtual phases in the conservation matrix. The advantages of the use of this technique to describe a 1D catalyzed reaction, namely qualitative data regarding the chemical system and reduced ordinary differential equations (ODE) input, among others, are outlined in this report.

AB - Catalytic 1-dimensional reactor models were developed using the Gibbs energy minimization approach in order to describe gas composition, molar fractions, and conversions of both water gas shift and carbon monoxide methanation at low partial pressure ratios of CO/H2. The extent of reaction in terms of CO amount in the system was used as an additional constraint on the chemical system while solving the local thermodynamic equilibrium. The validity of the model was checked against experimental data gathered from the literature. The known theory about heterogeneous catalysis was incorporated in the Gibbsian multiphase analysis by means of the advancements of a diffusional limited water gas shift reaction and the catalyzed methanation of CO using virtual phases in the conservation matrix. The advantages of the use of this technique to describe a 1D catalyzed reaction, namely qualitative data regarding the chemical system and reduced ordinary differential equations (ODE) input, among others, are outlined in this report.

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