Modelling CO2 adsorption and separation on experimentally-realized B40 fullerene
Gao, Guoping, Ma, Fengxian, Jiao, Yalong, Sun, Qiao, Jiao, Yan, Waclawik, Eric, & Du, Aijun (2015) Modelling CO2 adsorption and separation on experimentally-realized B40 fullerene. Computational Materials Science, 108(Part A), pp. 38-41.
Searching for efficient solid sorbents for CO2 adsorption and separation is important for developing emergent carbon reduction and natural gas purification technology. This work, for the first time, has investigated the adsorption of CO2 on newly experimentally realized cage-like B40 fullerene (Zhai et al., 2014) based on density functional theory calculations. We find that the adsorption of CO2 on B40 fullerene involves a relatively large energy barrier (1.21 eV), however this can be greatly decreased to 0.35 eV by introducing an extra electron. A practical way to realize negatively charged B40 fullerene is then proposed by encapsulating a Li atom into the B40 fullerene (Li@B40). Li@B40 is found to be highly stable and can significantly enhance both the thermodynamics and kinetics of CO2 adsorption, while the adsorptions of N2, CH4 and H2 on the Li@B40 fullerene remain weak in comparison. Since B40 fullerene has been successfully synthesized in a most recent experiment, our results highlight a new promising material for CO2 capture and separation for future experimental validation.
Impact and interest:
Citation counts are sourced monthly from and citation databases.
These databases contain citations from different subsets of available publications and different time periods and thus the citation count from each is usually different. Some works are not in either database and no count is displayed. Scopus includes citations from articles published in 1996 onwards, and Web of Science® generally from 1980 onwards.
Citations counts from theindexing service can be viewed at the linked Google Scholar™ search.
|Item Type:||Journal Article|
|Keywords:||Boron fullerene, CO2 adsorption, CO2 separation, Density functional theory|
|Divisions:||Current > Schools > School of Chemistry, Physics & Mechanical Engineering
Current > QUT Faculties and Divisions > Science & Engineering Faculty
|Copyright Owner:||Copyright 2015 Elsevier B.V.|
|Deposited On:||06 Jul 2015 01:40|
|Last Modified:||14 Jul 2015 00:03|
Repository Staff Only: item control page