Carbon dioxide capture and gas separation on B80 fullerene

Sun, Qiao, Wang, Meng, Li, Zhen, Du, Aijun, & Searles, Debra J. (2014) Carbon dioxide capture and gas separation on B80 fullerene. The Journal of Physical Chemistry Part C, 118(4), pp. 2170-2177.

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Exploring advanced materials for efficient capture and separation of CO2 is important for CO2 reduction and fuel purification. In this study, we have carried out first-principles density functional theory calculations to investigate CO2, N2, CH4, and H2 adsorption on the amphoteric regioselective B80 fullerene. Based on our calculations, we find that CO2 molecules form strong interactions with the basic sites of the B80 by Lewis acid–base interactions, while there are only weak bindings between the other three gases (N2, CH4, and H2) and the B80 adsorbent. The study also provides insight into the reaction mechanism of capture and separation of CO2 using the electron deficient B80 fullerene.

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26 citations in Scopus
27 citations in Web of Science®
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ID Code: 66448
Item Type: Journal Article
Refereed: Yes
DOI: 10.1021/jp407940z
ISSN: 1932-7455
Divisions: Current > Schools > School of Chemistry, Physics & Mechanical Engineering
Current > QUT Faculties and Divisions > Science & Engineering Faculty
Deposited On: 22 Jan 2014 01:37
Last Modified: 09 Sep 2014 04:22

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