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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| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2025-03-01
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| Series: | Results in Chemistry |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S221171562500092X |
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