Experimental, RSM modelling, and DFT simulation of CO2 adsorption on Modified activated carbon with LiOH

This research investigates the enhancement of CO 2 adsorption capacity through the use of modified activated carbon (AC) with LiOH, focusing on operational conditions and adsorbent properties. Response Surface Methodology (RSM) is employed to optimize process parameters for maximizing CO 2 adsorptio...

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Bibliographic Details
Published in:Scientific reports 2024-06, Vol.14 (1), p.13595-19
Main Authors: Ahmadi, Marziyeh, Bahmanzadegan, Fatemeh, Qasemnazhand, Mohammad, Ghaemi, Ahad, Ramezanipour Penchah, Hamid
Format: Article
Language:English
Subjects:
639/166/898
704/172/169
704/172/4081
Activated carbon
Adsorbents
Adsorption
Carbon dioxide
CO2
DFT
Humanities and Social Sciences
Lithium hydroxide
multidisciplinary
RSM
Science
Science (multidisciplinary)
Temperature
Variance analysis
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Summary:This research investigates the enhancement of CO 2 adsorption capacity through the use of modified activated carbon (AC) with LiOH, focusing on operational conditions and adsorbent properties. Response Surface Methodology (RSM) is employed to optimize process parameters for maximizing CO 2 adsorption capacity. The study considers temperature, pressure, LiOH concentration for modification, and adsorbent weight as independent variables across five levels. Analysis of Variance reveals that LiOH concentration, adsorbent quantity, pressure, and temperature significantly influence CO 2 adsorption. Optimal values for temperature (30°C), pressure (9 bar), LiOH concentration (0.5 mol/L), and adsorbent weight (0.5 g) result in a maximal CO 2 adsorption capacity of 154.90 mg/g. Equilibrium adsorption capacity is utilized for modeling, with the Freundlich model proving suitable for CO 2 adsorption on LiOH-AC. Kinetic modeling indicates the second-order model's suitability for temperatures of 30 °C and 50 °C, while the Elovich model fits temperatures of 70 °C and 90 °C. Thermodynamic modeling at the optimized conditions (303 K and 6 bar) yields ∆H, ∆S, and ∆G values of adsorption as 12.258 kJ/mol, − 0.017 kJ/mol·K, and − 7.031 kJ/mol, respectively. Furthermore, structural considerations of AC are discussed alongside modeling and simulation, presenting the adsorption rate of CO 2 and the binding energy index based on Density Functional Theory (DFT).
ISSN:2045-2322
2045-2322
DOI:10.1038/s41598-024-64503-9