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Carbon dioxide adsorption modeling to determine breakthrough curves in a fixed bed: isotherm and temperature effects

  • G. Chavez Esquivel ORCID logo , Mohammad S. Shafeeyan , Celestino O. Rodríguez Nava , Juan J. Cabello-Robles , Mayuric T. Hernández Botello and Julio Cesar García-Martínez EMAIL logo
Published/Copyright: March 3, 2025
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International Journal of Chemical Reactor Engineering
From the journal International Journal of Chemical Reactor Engineering Volume 22 Issue 11

Abstract

Carbon dioxide (CO2) is a major greenhouse gas produced by anthropogenic activities, such as industrial processes and energy consumption. This study focuses on CO2 adsorption, a widely used industrial method, specifically dynamic CO2 capture from the atmosphere using ammonia-modified granular activated carbon (OXA-GAC). The research integrates experimental investigations with mathematical modeling to optimize the adsorption process. A numerical solution for mass balance equations, formulated from partial differential equations (PDEs), was implemented using the method of lines (MOL). To simulate the CO2 breakthrough profile in the adsorption column, three kinetic models were employed: pseudo-first-order, pseudo-second-order, and Avrami. Among these, the Avrami model demonstrated the best fit, exhibiting the highest correlation factor with experimental kinetic data at 30 °C, 45 °C, and 60 °C. Furthermore, two equilibrium adsorption isotherms, Toth and Langmuir, were evaluated. For low CO2 concentrations, the Yoon-Nelson model outperformed the Thomas model, particularly at 30 °C and 45 °C across all C/C0 ratios. At 60 °C, the adsorption performance in the column was accurately represented by these models for C/C0 ratios below 0.7. This study contributes to the advancement of CO2 capture technologies by optimizing dynamic CO2 adsorption using OXA-GAC. It provides valuable insights into process optimization under varying temperature and concentration conditions, supporting the development of more efficient and sustainable carbon capture systems.

Keywords: adsorption; carbon dioxide; breakthrough curve; isotherm; Toth
Corresponding author: Julio Cesar García-Martínez, Departamento de Biofísica, Escuela Nacional de Ciencias Biológicas (ENCB), IPN, Prolongación de Carpio y Plan de Ayala S/N. Col. Santo Tomás, Miguel Hidalgo, 11340, Ciudad de México, México, E-mail:

Acknowledgments

J.C. García-Martínez thanks the support to the National School of Biological Sciences (ENCB) of the National Polytechnic Institute (IPN) with the project accepted in the Special Program for the Consolidation and Formation of Research Groups, whose title is: “Estudio teórico en Matlab para la adsorción de CO2 en un adsorbedor en continuo para disminuir los gases de efecto invernadero”. We thank the ENCB for the support received to carry out this research work and the student J.M. Jacinto Nava from social service who helped with data processing and programming.

  1. Research ethics: Not applicable.

  2. Informed consent: Not applicable.

  3. Author contributions: All the authors have accepted responsibility for the entire content of this submitted manuscript and approved submission.

  4. Use of Large Language Models, AI and Machine Learning Tools: None declared.

  5. Conflict of interest: The authors declare no conflicts of interest regarding this article.

  6. Research funding: This research did not receive any specific grant from funding agencies in the public, commercial, or not-for-profit sectors.

  7. Data availability: Not applicable.

Nomenclature, dimensions

b   C O 2

Langmuir constant for CO2, m3 mol−1

b   N 2

Langmuir constant for N2, m3 mol−1

C

concentration, mmol L−1

C 0

inlet concentration, mmol L−1

C t

concentration at time t, mmol L−1

d P

particle diameter, m

D L

dispersion coefficient, m2 s−1

k A n

overall interfacial mass transfer coefficient at the L–S interphase, m s−1

k Th

model kinetic constant, mL mg−1 min−1

k YN

model kinetic constant, min−1

K T

equilibrium constant, atm−1

K T0

equilibrium constant, atm−1

L

adsorber length, m

L MTZ

length of the mass transfer zone, m

m

adsorbent mass, g

m   T 0

Toth constant, dimensionless

P

pressure, MPa

q

amount adsorbed, mmoladsorbate gadsorbent −1

q e

maximum amount adsorbed, mmoladsorbate gadsorbent −1

q m0

initial amount adsorbed, mmoladsorbate kgadsorbent −1

q sat

amount adsorbed of Langmuir isotherm, mmoladsorbatekgadsorbent −1

Q

volumetric flow rate of the gas phase, mL min−1

Re = ρ g   u   ε b   d p   μ

Reynolds number

Sc = μ ρ g D m

Schmidt number

t

time, s

t 0.5

time taken for 50 % breakthrough of adsorbed molecule, s

t s

saturation time, s

t b

breakthrough time, s

T

reactor temperature, K

Q R T   0

constant Langmuir, dimensionless

u

superficial velocity, m s−1

z

axial dimension, m

Greek Letters

α

Toth constant, dimensionless

∆H

Reaction heat, kJ mol−1

ε B

void fraction, dimensionless

ν n

stoichiometric coefficient of the i-th component

ρ P

density of particle, kg m−3

μ G

dynamic viscosity of the gas phase, kg m−1 s−1

μ L

dynamic viscosity of the liquid phase, kg m−1 s−1

η

Toth constant, dimensionless

x

Langmuir constant, dimensionless

Abbreviations

CO2

Carbon dioxide

OXA-GAC

granular activated carbon ammonia-modified

PDE

Partial Differential Equation

MOL

method of lines

MOF

metal–organic frameworks

MTZ

mass transfer zone

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Received: 2024-06-08
Accepted: 2025-02-14
Published Online: 2025-03-03

© 2025 Walter de Gruyter GmbH, Berlin/Boston

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https://doi.org/10.1515/ijcre-2024-0117
Keywords for this article
adsorption; carbon dioxide; breakthrough curve; isotherm; Toth

Articles in the same Issue

  1. Frontmatter
  2. Preface
  3. Preface of the special issue dedicated to the International Energy Conference (IEC 2023): Energy and Climate Change
  4. Review
  5. Biodegradation of atrazine, a review of its metabolic pathways
  6. Articles
  7. Effect of Ni/tire rubber carbon as catalyst in the hydrodeoxygenation of used vegetable oil: biofuel evaluation in the reduction of atmospheric emissions
  8. Thermochemical energy storage with the solid-gas reaction of SrCO3 improved with CaCO3
  9. Open-loop response of Fischer–Tropsch reactions to manipulation of temperature and pressure
  10. Design and simulation of a full-order robust adaptive observer for monitoring of the biogas process
  11. Comparison of composite metal oxides as oxygen carrier for methane chemical looping reforming
  12. Gas phase carbon dioxide photoreduction to produce value-added chemicals using graphene oxide-based catalysts
  13. Numerical simulation of a chemical looping combustion system using 2D computational fluid dynamics
  14. Hydrogen production by photocatalysis using formic acid and black sand
  15. Carbon dioxide adsorption modeling to determine breakthrough curves in a fixed bed: isotherm and temperature effects
  16. Short Communications
  17. Communication Regarding Articles from the 2023 International Engineering Conference (IEC-2023), held in Zacatecas City, Mexico, from September 18–23, 2023, already published in the International Journal of Chemical Reactor Engineering in 2024
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