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Theoretical studies on carbon dioxide adsorption in cation-exchanged molecular sieves

The capture and storage of the greenhouse gas, CO(2), has attracted much interest from scientists in recent years. In this work, density functional theory (DFT) was used to study the adsorption of CO(2) in different cation-exchanged molecular sieves. The results show that for the monovalent metal (L...

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Autores principales: Li, Xin, Shen, Wanling, Sun, Han, Meng, Lingchuang, Wang, Bing, Zhan, Chenxi, Zhao, Bin
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2020
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9056561/
https://www.ncbi.nlm.nih.gov/pubmed/35518140
http://dx.doi.org/10.1039/d0ra05228k
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author Li, Xin
Shen, Wanling
Sun, Han
Meng, Lingchuang
Wang, Bing
Zhan, Chenxi
Zhao, Bin
author_facet Li, Xin
Shen, Wanling
Sun, Han
Meng, Lingchuang
Wang, Bing
Zhan, Chenxi
Zhao, Bin
author_sort Li, Xin
collection PubMed
description The capture and storage of the greenhouse gas, CO(2), has attracted much interest from scientists in recent years. In this work, density functional theory (DFT) was used to study the adsorption of CO(2) in different cation-exchanged molecular sieves. The results show that for the monovalent metal (Li, Na, K, Cu) ion-exchanged molecular sieves (zeolite Y, ZSM-5, CHA and A), the adsorption capacities for CO(2) decrease in the order of Li(+) > Na(+) > K(+) > Cu(+). Cu(+)-exchanged zeolites are not suitable as adsorbents for CO(2). For the CO(2) adsorption capacities in different zeolites with the same exchanged cation, the adsorption energy decreases in the order of Y > A > ZSM-5 ≈ CHA for Li-exchanged zeolites, and ZSM-5 still has the lowest CO(2) adsorption energy for both Na- and K-exchanged zeolites. In the cation-exchanged Y zeolites with divalent metals (Be, Mg, Ca and Zn), the CO(2) adsorption performance increases in the order of Zn(2+) < Be(2+) < Ca(2+) < Mg(2+). Thus, Zn(2+)-exchanged zeolites are not suitable as adsorbents for CO(2).
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spelling pubmed-90565612022-05-04 Theoretical studies on carbon dioxide adsorption in cation-exchanged molecular sieves Li, Xin Shen, Wanling Sun, Han Meng, Lingchuang Wang, Bing Zhan, Chenxi Zhao, Bin RSC Adv Chemistry The capture and storage of the greenhouse gas, CO(2), has attracted much interest from scientists in recent years. In this work, density functional theory (DFT) was used to study the adsorption of CO(2) in different cation-exchanged molecular sieves. The results show that for the monovalent metal (Li, Na, K, Cu) ion-exchanged molecular sieves (zeolite Y, ZSM-5, CHA and A), the adsorption capacities for CO(2) decrease in the order of Li(+) > Na(+) > K(+) > Cu(+). Cu(+)-exchanged zeolites are not suitable as adsorbents for CO(2). For the CO(2) adsorption capacities in different zeolites with the same exchanged cation, the adsorption energy decreases in the order of Y > A > ZSM-5 ≈ CHA for Li-exchanged zeolites, and ZSM-5 still has the lowest CO(2) adsorption energy for both Na- and K-exchanged zeolites. In the cation-exchanged Y zeolites with divalent metals (Be, Mg, Ca and Zn), the CO(2) adsorption performance increases in the order of Zn(2+) < Be(2+) < Ca(2+) < Mg(2+). Thus, Zn(2+)-exchanged zeolites are not suitable as adsorbents for CO(2). The Royal Society of Chemistry 2020-09-01 /pmc/articles/PMC9056561/ /pubmed/35518140 http://dx.doi.org/10.1039/d0ra05228k Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by-nc/3.0/
spellingShingle Chemistry
Li, Xin
Shen, Wanling
Sun, Han
Meng, Lingchuang
Wang, Bing
Zhan, Chenxi
Zhao, Bin
Theoretical studies on carbon dioxide adsorption in cation-exchanged molecular sieves
title Theoretical studies on carbon dioxide adsorption in cation-exchanged molecular sieves
title_full Theoretical studies on carbon dioxide adsorption in cation-exchanged molecular sieves
title_fullStr Theoretical studies on carbon dioxide adsorption in cation-exchanged molecular sieves
title_full_unstemmed Theoretical studies on carbon dioxide adsorption in cation-exchanged molecular sieves
title_short Theoretical studies on carbon dioxide adsorption in cation-exchanged molecular sieves
title_sort theoretical studies on carbon dioxide adsorption in cation-exchanged molecular sieves
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9056561/
https://www.ncbi.nlm.nih.gov/pubmed/35518140
http://dx.doi.org/10.1039/d0ra05228k
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