COSMO-RS Exploration of Highly CO(2)-Selective Hydrogen-Bonded Binary Liquid Absorbents under Humid Conditions: Role of Trace Ionic Species

[Image: see text] It is critical to improve carbon capture efficiency while reducing costs to popularize carbon capture and storage. Considering the green chemistry and engineering objectives, this study theoretically explores the CO(2) absorption capacity of 1,533,528 hydrogen-bonded mixtures, i.e....

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Autores principales: Watabe, Shiori, Kuroki, Nahoko, Mori, Hirotoshi
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10134222/
https://www.ncbi.nlm.nih.gov/pubmed/37125133
http://dx.doi.org/10.1021/acsomega.2c08250
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author Watabe, Shiori
Kuroki, Nahoko
Mori, Hirotoshi
author_facet Watabe, Shiori
Kuroki, Nahoko
Mori, Hirotoshi
author_sort Watabe, Shiori
collection PubMed
description [Image: see text] It is critical to improve carbon capture efficiency while reducing costs to popularize carbon capture and storage. Considering the green chemistry and engineering objectives, this study theoretically explores the CO(2) absorption capacity of 1,533,528 hydrogen-bonded mixtures, i.e., deep eutectic solvents in a broad sense. Exhaustive statistical thermodynamic calculations well explain the experimental reports; it is confirmed that deep eutectic solvents containing ionic compounds have higher CO(2) selective absorption capacity than those composed of non-ionic species. Quantitative evaluation of hydrogen-bonding interaction also predicts that the capacity is higher when the ionic compounds work as hydrogen-bonding donors. This is because the trace ionic species weaken the hydrogen-bonding network in the mixtures to improve CO(2) physisorption.
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spelling pubmed-101342222023-04-28 COSMO-RS Exploration of Highly CO(2)-Selective Hydrogen-Bonded Binary Liquid Absorbents under Humid Conditions: Role of Trace Ionic Species Watabe, Shiori Kuroki, Nahoko Mori, Hirotoshi ACS Omega [Image: see text] It is critical to improve carbon capture efficiency while reducing costs to popularize carbon capture and storage. Considering the green chemistry and engineering objectives, this study theoretically explores the CO(2) absorption capacity of 1,533,528 hydrogen-bonded mixtures, i.e., deep eutectic solvents in a broad sense. Exhaustive statistical thermodynamic calculations well explain the experimental reports; it is confirmed that deep eutectic solvents containing ionic compounds have higher CO(2) selective absorption capacity than those composed of non-ionic species. Quantitative evaluation of hydrogen-bonding interaction also predicts that the capacity is higher when the ionic compounds work as hydrogen-bonding donors. This is because the trace ionic species weaken the hydrogen-bonding network in the mixtures to improve CO(2) physisorption. American Chemical Society 2023-04-14 /pmc/articles/PMC10134222/ /pubmed/37125133 http://dx.doi.org/10.1021/acsomega.2c08250 Text en © 2023 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by-nc-nd/4.0/Permits non-commercial access and re-use, provided that author attribution and integrity are maintained; but does not permit creation of adaptations or other derivative works (https://creativecommons.org/licenses/by-nc-nd/4.0/).
spellingShingle Watabe, Shiori
Kuroki, Nahoko
Mori, Hirotoshi
COSMO-RS Exploration of Highly CO(2)-Selective Hydrogen-Bonded Binary Liquid Absorbents under Humid Conditions: Role of Trace Ionic Species
title COSMO-RS Exploration of Highly CO(2)-Selective Hydrogen-Bonded Binary Liquid Absorbents under Humid Conditions: Role of Trace Ionic Species
title_full COSMO-RS Exploration of Highly CO(2)-Selective Hydrogen-Bonded Binary Liquid Absorbents under Humid Conditions: Role of Trace Ionic Species
title_fullStr COSMO-RS Exploration of Highly CO(2)-Selective Hydrogen-Bonded Binary Liquid Absorbents under Humid Conditions: Role of Trace Ionic Species
title_full_unstemmed COSMO-RS Exploration of Highly CO(2)-Selective Hydrogen-Bonded Binary Liquid Absorbents under Humid Conditions: Role of Trace Ionic Species
title_short COSMO-RS Exploration of Highly CO(2)-Selective Hydrogen-Bonded Binary Liquid Absorbents under Humid Conditions: Role of Trace Ionic Species
title_sort cosmo-rs exploration of highly co(2)-selective hydrogen-bonded binary liquid absorbents under humid conditions: role of trace ionic species
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10134222/
https://www.ncbi.nlm.nih.gov/pubmed/37125133
http://dx.doi.org/10.1021/acsomega.2c08250
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