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

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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Bibliographic Details
Main Authors: P. Mousavian, M.D. Esrafili
Format: Article
Language:English
Published: Elsevier 2025-03-01
Series:Results in Chemistry
Subjects:
B40
CH4 storage
DFT
Separation
Fullerene
Online Access:http://www.sciencedirect.com/science/article/pii/S221171562500092X
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