Carbon Dioxide Capture and Gas Separation on B80 Fullerene

Carbon Dioxide Capture and Gas Separation on B80 Fullerene

Type	Journal Article
Author	Qiao Sun
Author	Meng Wang
URL	http://dx.doi.org/10.1021/jp407940z
Volume	118
Issue	4
Pages	2170-2177
Publication	The Journal of Physical Chemistry C
Date	January 30, 2014
Abstract	Exploring advanced materials for efficient capture and separation of CO2 is important for CO2 reduction and fuel purification. Researchers conducted first-principles density functional theory calculations to investigate CO2, N2, CH4, and H2 adsorption on the amphoteric regioselective B80 fullerene. They determine 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. Their study also provides insight into the reaction mechanism of capture and separation of CO2 using the electron deficient B80 fullerene.