Y decorated B40 fullerene as a promising candidate for CO2 efficient storage and Separation: A DFT study

• Published in: Computational and theoretical chemistry 2024-03, Vol.1233, p.114482, Article 114482
• Main Authors: Kabiri, Mahsa, Bahrami, Aidin
• Format: Article
• Language: English
• Subjects: B40; CO2 adsorption; DFT; Separation; Yttrium
• ISSN: 2210-271X
• DOI: 10.1016/j.comptc.2024.114482

The optimized structure of 28CO2@Y4B40 complex. [Display omitted] •The CO2 adsorption on Y decorated B40 was computationally investigated.•The B40 fullerene decorated with four Y atoms may adsorb up to 28 CO2 molecules corresponding to a gravimetric density of about 61% wt.•The adsorption energy per CO2 in 28CO2@YB40 complex is about −0.68 eV which is within the suggested range for efficient CO2 storage.•Y decorated B40 fullerene can efficiently separate CO2 molecules from CH4, and H2 gas mixtures. Using the Density functional theory, the adsorption and storage of CO2 molecules on Yttrium coated B40 fullerene are considered. The obtained results report that Y atoms are placed only in the heptagonal active sites on B40 external surface, and the formation of Y crystals does not occur. According to the findings, B40 fullerene decorated with 4 Y atoms may adsorb up to 28 CO2 molecules, which has a maximum density of 61 % wt. The results show that the addition of the eighth CO2 is practically not possible due to the excessive distance from the Surface, which is the result of the lack of higher valency of the Y atoms. Moreover, the average adsorption energy of the final structure is −0.68 eV which is in the suggested range for CO2 optimal adsorption (0.40–0.80 eV). In addition, the B40Y4 shows high selectivity for CO2 adsorption from CO2/CH4 and CO2/H2 natural gas mixtures.