Understanding Catalysis—A Simplified Simulation of Catalytic Reactors for CO<sub>2</sub> Reduction
The realistic numerical simulation of chemical processes, such as those occurring in catalytic reactors, is a complex undertaking, requiring knowledge of chemical thermodynamics, multi-component activated rate equations, coupled flows of material and heat, etc. A standard approach is to make use of...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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MDPI AG
2020-11-01
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| Series: | ChemEngineering |
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| Online Access: | https://www.mdpi.com/2305-7084/4/4/62 |
| _version_ | 1827701861922111488 |
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| author | Jasmin Terreni Andreas Borgschulte Magne Hillestad Bruce D. Patterson |
| author_facet | Jasmin Terreni Andreas Borgschulte Magne Hillestad Bruce D. Patterson |
| author_sort | Jasmin Terreni |
| collection | DOAJ |
| description | The realistic numerical simulation of chemical processes, such as those occurring in catalytic reactors, is a complex undertaking, requiring knowledge of chemical thermodynamics, multi-component activated rate equations, coupled flows of material and heat, etc. A standard approach is to make use of a process simulation program package. However for a basic understanding, it may be advantageous to sacrifice some realism and to independently reproduce, in essence, the package computations. Here, we set up and numerically solve the basic equations governing the functioning of plug-flow reactors (PFR) and continuously stirred tank reactors (CSTR), and we demonstrate the procedure with simplified cases of the catalytic hydrogenation of carbon dioxide to form the synthetic fuels methanol and methane, each of which involves five chemical species undergoing three coupled chemical reactions. We show how to predict final product concentrations as a function of the catalyst system, reactor parameters, initial reactant concentrations, temperature, and pressure. Further, we use the numerical solutions to verify the “thermodynamic limit” of a PFR and a CSTR, and, for a PFR, to demonstrate the enhanced efficiency obtainable by “looping” and “sorption-enhancement”. |
| first_indexed | 2024-03-10T14:42:24Z |
| format | Article |
| id | doaj.art-dc3256e9c7b2437daf2302c2bd57939c |
| institution | Directory Open Access Journal |
| issn | 2305-7084 |
| language | English |
| last_indexed | 2024-03-10T14:42:24Z |
| publishDate | 2020-11-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | ChemEngineering |
| spelling | doaj.art-dc3256e9c7b2437daf2302c2bd57939c2023-11-20T21:43:38ZengMDPI AGChemEngineering2305-70842020-11-01446210.3390/chemengineering4040062Understanding Catalysis—A Simplified Simulation of Catalytic Reactors for CO<sub>2</sub> ReductionJasmin Terreni0Andreas Borgschulte1Magne Hillestad2Bruce D. Patterson3Laboratory for Advanced Analytical Technologies, Empa, CH-8600 Dübendorf, SwitzerlandLaboratory for Advanced Analytical Technologies, Empa, CH-8600 Dübendorf, SwitzerlandDepartment of Chemical Engineering, Norwegian University of Science and Technology (NTNU), N-7491 Trondheim, NorwayLaboratory for Advanced Analytical Technologies, Empa, CH-8600 Dübendorf, SwitzerlandThe realistic numerical simulation of chemical processes, such as those occurring in catalytic reactors, is a complex undertaking, requiring knowledge of chemical thermodynamics, multi-component activated rate equations, coupled flows of material and heat, etc. A standard approach is to make use of a process simulation program package. However for a basic understanding, it may be advantageous to sacrifice some realism and to independently reproduce, in essence, the package computations. Here, we set up and numerically solve the basic equations governing the functioning of plug-flow reactors (PFR) and continuously stirred tank reactors (CSTR), and we demonstrate the procedure with simplified cases of the catalytic hydrogenation of carbon dioxide to form the synthetic fuels methanol and methane, each of which involves five chemical species undergoing three coupled chemical reactions. We show how to predict final product concentrations as a function of the catalyst system, reactor parameters, initial reactant concentrations, temperature, and pressure. Further, we use the numerical solutions to verify the “thermodynamic limit” of a PFR and a CSTR, and, for a PFR, to demonstrate the enhanced efficiency obtainable by “looping” and “sorption-enhancement”.https://www.mdpi.com/2305-7084/4/4/62CO<sub>2</sub> reductionmethanolmethanethermodynamicskineticsreactor design |
| spellingShingle | Jasmin Terreni Andreas Borgschulte Magne Hillestad Bruce D. Patterson Understanding Catalysis—A Simplified Simulation of Catalytic Reactors for CO<sub>2</sub> Reduction ChemEngineering CO<sub>2</sub> reduction methanol methane thermodynamics kinetics reactor design |
| title | Understanding Catalysis—A Simplified Simulation of Catalytic Reactors for CO<sub>2</sub> Reduction |
| title_full | Understanding Catalysis—A Simplified Simulation of Catalytic Reactors for CO<sub>2</sub> Reduction |
| title_fullStr | Understanding Catalysis—A Simplified Simulation of Catalytic Reactors for CO<sub>2</sub> Reduction |
| title_full_unstemmed | Understanding Catalysis—A Simplified Simulation of Catalytic Reactors for CO<sub>2</sub> Reduction |
| title_short | Understanding Catalysis—A Simplified Simulation of Catalytic Reactors for CO<sub>2</sub> Reduction |
| title_sort | understanding catalysis a simplified simulation of catalytic reactors for co sub 2 sub reduction |
| topic | CO<sub>2</sub> reduction methanol methane thermodynamics kinetics reactor design |
| url | https://www.mdpi.com/2305-7084/4/4/62 |
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