Neutral and charged boron-doped fullerenes for CO2 adsorption
Recently, the capture and storage of CO2 have attracted research interest as a strategy to reduce the global emissions of greenhouse gases. It is crucial to find suitable materials to achieve an efficient CO2 capture. Here we report our study of CO2 adsorption on boron-doped C60 fullerene in the neutral state and in the 1e−-charged state. We use first principle density functional calculations to simulate the CO2 adsorption. The results show that CO2 can form weak interactions with the BC59 cage in its neutral state and the interactions can be enhanced significantly by introducing an extra electron to the system.
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|Item Type:||Journal Article|
|Keywords:||adsorption, CO2 capture, boron doping, density functional theory (DFT), heterofullerene|
|Subjects:||Australian and New Zealand Standard Research Classification > CHEMICAL SCIENCE (030000) > THEORETICAL AND COMPUTATIONAL CHEMISTRY (030700)
Australian and New Zealand Standard Research Classification > ENGINEERING (090000) > CHEMICAL ENGINEERING (090400)
Australian and New Zealand Standard Research Classification > ENGINEERING (090000) > MECHANICAL ENGINEERING (091300)
|Divisions:||Current > Schools > School of Chemistry, Physics & Mechanical Engineering
Current > QUT Faculties and Divisions > Science & Engineering Faculty
|Copyright Owner:||Copyright 2014 de Silva et al; licensee Beilstein-Institut|
|Deposited On:||11 May 2014 23:51|
|Last Modified:||02 Oct 2014 01:30|
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