Neutral and charged boron-doped fullerenes for CO2 adsorption

De Silva, Suchitra W. and Du, Aijun and Senadeera, Wijitha and Gu, YuanTong (2014) Neutral and charged boron-doped fullerenes for CO2 adsorption. Beilstein Journal Of Nanotechnology, 5. pp. 413-418. ISSN 2190-4286

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Abstract

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: Article (Commonwealth Reporting Category C)
Refereed: Yes
Item Status: Live Archive
Additional Information: Published version made available under open access.
Faculty / Department / School: Current - Faculty of Health, Engineering and Sciences - School of Mechanical and Electrical Engineering
Date Deposited: 10 Feb 2017 01:08
Last Modified: 06 Feb 2018 06:29
Uncontrolled Keywords: Co2 capture, emissions, Bc59
Fields of Research : 09 Engineering > 0913 Mechanical Engineering > 091399 Mechanical Engineering not elsewhere classified
Socio-Economic Objective: E Expanding Knowledge > 97 Expanding Knowledge > 970109 Expanding Knowledge in Engineering
Identification Number or DOI: 10.3762/bjnano.5.49
URI: http://eprints.usq.edu.au/id/eprint/30543

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