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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...
Autores principales: | , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
The Royal Society of Chemistry
2020
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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). |
format | Online Article Text |
id | pubmed-9056561 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2020 |
publisher | The Royal Society of Chemistry |
record_format | MEDLINE/PubMed |
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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