A numerical performance study of a fixed-bed reactor for methanol synthesis by CO2 hydrogenation

Daulet Izbassarov; Judit Nyári; Bulut Tekgül; Erkki Laurila; Tanja Kallio; Annukka Santasalo-Aarnio; Ossi Kaario; Ville Vuorinen

doi:10.1016/j.ijhydene.2021.02.031

A numerical performance study of a fixed-bed reactor for methanol synthesis by CO₂ hydrogenation

Daulet Izbassarov^*, Judit Nyári, Bulut Tekgül, Erkki Laurila, Tanja Kallio, Annukka Santasalo-Aarnio, Ossi Kaario, Ville Vuorinen

^*Corresponding author for this work

Not published at VTT

Aalto University

Research output: Contribution to journal › Article › Scientific › peer-review

15 Citations (Scopus)

Abstract

Synthetic fuels are needed to replace their fossil counterparts for clean transport. Presently, their production is still inefficient and costly. To enhance the process of methanol production from CO₂ and H₂ and reduce its cost, a particle-resolved numerical simulation tool is presented. A global surface reaction model based on the Langmuir-Hinshelwood-Hougen-Watson kinetics is utilized. The approach is first validated against standard benchmark problems for non-reacting and reacting cases. Next, the method is applied to study the performance of methanol production in a 2D fixed-bed reactor under a range of parameters. It is found that methanol yield enhances with pressure, catalyst loading, reactant ratio, and packing density. The yield diminishes with temperature at adiabatic conditions, while it shows non-monotonic change for the studied isothermal cases. Overall, the staggered and the random catalyst configurations are found to outperform the in-line system.

Original language	English
Pages (from-to)	15635-15648
Number of pages	14
Journal	International Journal of Hydrogen Energy
Volume	46
Issue number	29
DOIs	https://doi.org/10.1016/j.ijhydene.2021.02.031
Publication status	Published - 26 Apr 2021
MoE publication type	A1 Journal article-refereed

Funding

The authors acknowledge to the Academy of Finland for the support of this research through Grant Nos. 332835 , 333069 and profiling funding 5 for Energy Storage with grant number 326346 . This work was supported by the Aalto University under grant 97410923 . Business Finland is acknowledged for the main financial support (grant 8797/31/2019 ) of the P2XEnable project (p2xenable.fi). The project partners are also thanked for their financial contributions. The authors are grateful for the use of the computer facilities within the Aalto University School of Science “Science-IT” project. We thank Atmadeep Bhattacharya for fruitful discussions during writing the manuscript.

Keywords

Catalyst particles
CFD
CO hydrogenation
Methanol synthesis
OpenFOAM

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

Access to Document

10.1016/j.ijhydene.2021.02.031

Cite this

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title = "A numerical performance study of a fixed-bed reactor for methanol synthesis by CO2 hydrogenation",

abstract = "Synthetic fuels are needed to replace their fossil counterparts for clean transport. Presently, their production is still inefficient and costly. To enhance the process of methanol production from CO2 and H2 and reduce its cost, a particle-resolved numerical simulation tool is presented. A global surface reaction model based on the Langmuir-Hinshelwood-Hougen-Watson kinetics is utilized. The approach is first validated against standard benchmark problems for non-reacting and reacting cases. Next, the method is applied to study the performance of methanol production in a 2D fixed-bed reactor under a range of parameters. It is found that methanol yield enhances with pressure, catalyst loading, reactant ratio, and packing density. The yield diminishes with temperature at adiabatic conditions, while it shows non-monotonic change for the studied isothermal cases. Overall, the staggered and the random catalyst configurations are found to outperform the in-line system.",

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author = "Daulet Izbassarov and Judit Ny{\'a}ri and Bulut Tekg{\"u}l and Erkki Laurila and Tanja Kallio and Annukka Santasalo-Aarnio and Ossi Kaario and Ville Vuorinen",

note = "Funding Information: The authors acknowledge to the Academy of Finland for the support of this research through Grant Nos. 332835 , 333069 and profiling funding 5 for Energy Storage with grant number 326346 . This work was supported by the Aalto University under grant 97410923 . Business Finland is acknowledged for the main financial support (grant 8797/31/2019 ) of the P2XEnable project (p2xenable.fi). The project partners are also thanked for their financial contributions. The authors are grateful for the use of the computer facilities within the Aalto University School of Science “Science-IT” project. We thank Atmadeep Bhattacharya for fruitful discussions during writing the manuscript. Publisher Copyright: {\textcopyright} 2021 The Author(s)",

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AU - Izbassarov, Daulet

AU - Nyári, Judit

AU - Tekgül, Bulut

AU - Laurila, Erkki

AU - Kallio, Tanja

AU - Santasalo-Aarnio, Annukka

AU - Kaario, Ossi

AU - Vuorinen, Ville

N1 - Funding Information: The authors acknowledge to the Academy of Finland for the support of this research through Grant Nos. 332835 , 333069 and profiling funding 5 for Energy Storage with grant number 326346 . This work was supported by the Aalto University under grant 97410923 . Business Finland is acknowledged for the main financial support (grant 8797/31/2019 ) of the P2XEnable project (p2xenable.fi). The project partners are also thanked for their financial contributions. The authors are grateful for the use of the computer facilities within the Aalto University School of Science “Science-IT” project. We thank Atmadeep Bhattacharya for fruitful discussions during writing the manuscript. Publisher Copyright: © 2021 The Author(s)

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Y1 - 2021/4/26

N2 - Synthetic fuels are needed to replace their fossil counterparts for clean transport. Presently, their production is still inefficient and costly. To enhance the process of methanol production from CO2 and H2 and reduce its cost, a particle-resolved numerical simulation tool is presented. A global surface reaction model based on the Langmuir-Hinshelwood-Hougen-Watson kinetics is utilized. The approach is first validated against standard benchmark problems for non-reacting and reacting cases. Next, the method is applied to study the performance of methanol production in a 2D fixed-bed reactor under a range of parameters. It is found that methanol yield enhances with pressure, catalyst loading, reactant ratio, and packing density. The yield diminishes with temperature at adiabatic conditions, while it shows non-monotonic change for the studied isothermal cases. Overall, the staggered and the random catalyst configurations are found to outperform the in-line system.

AB - Synthetic fuels are needed to replace their fossil counterparts for clean transport. Presently, their production is still inefficient and costly. To enhance the process of methanol production from CO2 and H2 and reduce its cost, a particle-resolved numerical simulation tool is presented. A global surface reaction model based on the Langmuir-Hinshelwood-Hougen-Watson kinetics is utilized. The approach is first validated against standard benchmark problems for non-reacting and reacting cases. Next, the method is applied to study the performance of methanol production in a 2D fixed-bed reactor under a range of parameters. It is found that methanol yield enhances with pressure, catalyst loading, reactant ratio, and packing density. The yield diminishes with temperature at adiabatic conditions, while it shows non-monotonic change for the studied isothermal cases. Overall, the staggered and the random catalyst configurations are found to outperform the in-line system.

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