A DFT survey of CH4 storage and separation from CH4 /X (X = H2, CO2, N2, CF4, he, ne, and Ar) gas mixtures on Ti/Sc decorated B40 fullerene
In the current study, first-principles calculations are used to determine the stability of B40 fullerene decorated with Sc or Ti atoms and its applications in storing and separating CH4 from gas mixtures. Our calculations indicate that the metal atoms are unlikely to cluster on the B40. Furthermore,...
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Elsevier
2025-03-01
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| Series: | Results in Chemistry |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S221171562500092X |
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| author | P. Mousavian M.D. Esrafili |
| author_facet | P. Mousavian M.D. Esrafili |
| author_sort | P. Mousavian |
| collection | DOAJ |
| description | In the current study, first-principles calculations are used to determine the stability of B40 fullerene decorated with Sc or Ti atoms and its applications in storing and separating CH4 from gas mixtures. Our calculations indicate that the metal atoms are unlikely to cluster on the B40. Furthermore, the metal decorated B40 fullerenes can adsorb up to 24 CH4 molecules with a gravimetric density of about 35 %. The decorated B40 fullerenes are also useful for purifying CH4 from CH4 /X (X = CF4, N2, CO2, H2, He, Ne, and Ar) gas mixtures. |
| format | Article |
| id | doaj-art-dab87bc6181d46f8a1a32b1369558fcd |
| institution | Kabale University |
| issn | 2211-7156 |
| language | English |
| publishDate | 2025-03-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Results in Chemistry |
| spelling | doaj-art-dab87bc6181d46f8a1a32b1369558fcd2025-02-12T05:31:00ZengElsevierResults in Chemistry2211-71562025-03-0114102109A DFT survey of CH4 storage and separation from CH4 /X (X = H2, CO2, N2, CF4, he, ne, and Ar) gas mixtures on Ti/Sc decorated B40 fullereneP. Mousavian0M.D. Esrafili1Department of Chemistry, Faculty of Science, University of Maragheh, P.O. Box 55136-553 Maragheh, IranCorresponding author.; Department of Chemistry, Faculty of Science, University of Maragheh, P.O. Box 55136-553 Maragheh, IranIn the current study, first-principles calculations are used to determine the stability of B40 fullerene decorated with Sc or Ti atoms and its applications in storing and separating CH4 from gas mixtures. Our calculations indicate that the metal atoms are unlikely to cluster on the B40. Furthermore, the metal decorated B40 fullerenes can adsorb up to 24 CH4 molecules with a gravimetric density of about 35 %. The decorated B40 fullerenes are also useful for purifying CH4 from CH4 /X (X = CF4, N2, CO2, H2, He, Ne, and Ar) gas mixtures.http://www.sciencedirect.com/science/article/pii/S221171562500092XB40CH4 storageDFTSeparationFullerene |
| spellingShingle | P. Mousavian M.D. Esrafili A DFT survey of CH4 storage and separation from CH4 /X (X = H2, CO2, N2, CF4, he, ne, and Ar) gas mixtures on Ti/Sc decorated B40 fullerene Results in Chemistry B40 CH4 storage DFT Separation Fullerene |
| title | A DFT survey of CH4 storage and separation from CH4 /X (X = H2, CO2, N2, CF4, he, ne, and Ar) gas mixtures on Ti/Sc decorated B40 fullerene |
| title_full | A DFT survey of CH4 storage and separation from CH4 /X (X = H2, CO2, N2, CF4, he, ne, and Ar) gas mixtures on Ti/Sc decorated B40 fullerene |
| title_fullStr | A DFT survey of CH4 storage and separation from CH4 /X (X = H2, CO2, N2, CF4, he, ne, and Ar) gas mixtures on Ti/Sc decorated B40 fullerene |
| title_full_unstemmed | A DFT survey of CH4 storage and separation from CH4 /X (X = H2, CO2, N2, CF4, he, ne, and Ar) gas mixtures on Ti/Sc decorated B40 fullerene |
| title_short | A DFT survey of CH4 storage and separation from CH4 /X (X = H2, CO2, N2, CF4, he, ne, and Ar) gas mixtures on Ti/Sc decorated B40 fullerene |
| title_sort | dft survey of ch4 storage and separation from ch4 x x h2 co2 n2 cf4 he ne and ar gas mixtures on ti sc decorated b40 fullerene |
| topic | B40 CH4 storage DFT Separation Fullerene |
| url | http://www.sciencedirect.com/science/article/pii/S221171562500092X |
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