Carbon dioxide capture and gas separation on B80 fullerene

Sun, Qiao, Wang, Meng, Li, Zhen, Du, Aijun and Searles, Debra J. (2014) Carbon dioxide capture and gas separation on B80 fullerene. Journal of Physical Chemistry C, 118 4: 2170-2177. doi:10.1021/jp407940z

Author Sun, Qiao
Wang, Meng
Li, Zhen
Du, Aijun
Searles, Debra J.
Title Carbon dioxide capture and gas separation on B80 fullerene
Journal name Journal of Physical Chemistry C   Check publisher's open access policy
ISSN 1932-7447
Publication date 2014-01-30
Year available 2014
Sub-type Article (original research)
DOI 10.1021/jp407940z
Open Access Status Not yet assessed
Volume 118
Issue 4
Start page 2170
End page 2177
Total pages 8
Place of publication Washington, DC. United States
Publisher American Chemical Society
Language eng
Subject 1606 Political Science
2504 Electronic, Optical and Magnetic Materials
2508 Surfaces, Coatings and Films
2100 Energy
Abstract 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.
Keyword Chemistry, Physical
Nanoscience & Nanotechnology
Materials Science, Multidisciplinary
Science & Technology - Other Topics
Materials Science
Q-Index Code C1
Q-Index Status Confirmed Code
Institutional Status UQ

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