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Lithium hydroxide as a high capacity adsorbent for CO(2) capture: experimental, modeling and DFT simulation

In this work, the potential of monohydrate Lithium hydroxide (LiOH) as a high capacity adsorbent for CO(2) capture was investigated experimentally and theoretically. The effects of operating parameters, including temperature, pressure, LiOH particle size and LiOH loading, on the CO(2) capture in a f...

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Autores principales: Ahmadi, Marziyeh, Ghaemi, Ahad, Qasemnazhand, Mohammad
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10154391/
https://www.ncbi.nlm.nih.gov/pubmed/37130879
http://dx.doi.org/10.1038/s41598-023-34360-z
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author Ahmadi, Marziyeh
Ghaemi, Ahad
Qasemnazhand, Mohammad
author_facet Ahmadi, Marziyeh
Ghaemi, Ahad
Qasemnazhand, Mohammad
author_sort Ahmadi, Marziyeh
collection PubMed
description In this work, the potential of monohydrate Lithium hydroxide (LiOH) as a high capacity adsorbent for CO(2) capture was investigated experimentally and theoretically. The effects of operating parameters, including temperature, pressure, LiOH particle size and LiOH loading, on the CO(2) capture in a fixed-bed reactor have been experimentally explored using response surface methodology (RSM) based on central composite design. The optimum conditions obtained by the RSM for temperature, pressure, mesh and maximum adsorption capacity were calculated as 333 K, 4.72 bar, 200 micron and 559.39 mg/g, respectively. The experiments were evaluated using isotherm, kinetic and thermodynamic modeling. Isotherm modeling showed that Hill model could deliver a perfect fit to the experimental data, based on the closeness of the R(2)-value to unity. The kinetics models showed that the process was chemical adsorption and obeyed the second order model. In addition, thermodynamic analysis results showed that the CO(2) adsorption was spontaneous and exothermic in nature. In addition, based on the density functional theory, we investigated the chemical stability of LiOH atomic clusters and examined the effects of LiOH nanonization on the physical attraction of carbon dioxide.
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spelling pubmed-101543912023-05-04 Lithium hydroxide as a high capacity adsorbent for CO(2) capture: experimental, modeling and DFT simulation Ahmadi, Marziyeh Ghaemi, Ahad Qasemnazhand, Mohammad Sci Rep Article In this work, the potential of monohydrate Lithium hydroxide (LiOH) as a high capacity adsorbent for CO(2) capture was investigated experimentally and theoretically. The effects of operating parameters, including temperature, pressure, LiOH particle size and LiOH loading, on the CO(2) capture in a fixed-bed reactor have been experimentally explored using response surface methodology (RSM) based on central composite design. The optimum conditions obtained by the RSM for temperature, pressure, mesh and maximum adsorption capacity were calculated as 333 K, 4.72 bar, 200 micron and 559.39 mg/g, respectively. The experiments were evaluated using isotherm, kinetic and thermodynamic modeling. Isotherm modeling showed that Hill model could deliver a perfect fit to the experimental data, based on the closeness of the R(2)-value to unity. The kinetics models showed that the process was chemical adsorption and obeyed the second order model. In addition, thermodynamic analysis results showed that the CO(2) adsorption was spontaneous and exothermic in nature. In addition, based on the density functional theory, we investigated the chemical stability of LiOH atomic clusters and examined the effects of LiOH nanonization on the physical attraction of carbon dioxide. Nature Publishing Group UK 2023-05-02 /pmc/articles/PMC10154391/ /pubmed/37130879 http://dx.doi.org/10.1038/s41598-023-34360-z Text en © The Author(s) 2023 https://creativecommons.org/licenses/by/4.0/Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/ (https://creativecommons.org/licenses/by/4.0/) .
spellingShingle Article
Ahmadi, Marziyeh
Ghaemi, Ahad
Qasemnazhand, Mohammad
Lithium hydroxide as a high capacity adsorbent for CO(2) capture: experimental, modeling and DFT simulation
title Lithium hydroxide as a high capacity adsorbent for CO(2) capture: experimental, modeling and DFT simulation
title_full Lithium hydroxide as a high capacity adsorbent for CO(2) capture: experimental, modeling and DFT simulation
title_fullStr Lithium hydroxide as a high capacity adsorbent for CO(2) capture: experimental, modeling and DFT simulation
title_full_unstemmed Lithium hydroxide as a high capacity adsorbent for CO(2) capture: experimental, modeling and DFT simulation
title_short Lithium hydroxide as a high capacity adsorbent for CO(2) capture: experimental, modeling and DFT simulation
title_sort lithium hydroxide as a high capacity adsorbent for co(2) capture: experimental, modeling and dft simulation
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10154391/
https://www.ncbi.nlm.nih.gov/pubmed/37130879
http://dx.doi.org/10.1038/s41598-023-34360-z
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