Neutral and charged boron-doped fullerenes for CO2 adsorption

被引：28

作者：

de Silva, Suchitra W. ^{[1
]}

Du, Aijun ^{[1
]}

Senadeera, Wijitha ^{[1
]}

Gu, Yuantong ^{[1
]}

机构：

[1] Queensland Univ Technol, Sch Chem Phys & Mech Engn, Brisbane, Qld 4001, Australia

来源：

BEILSTEIN JOURNAL OF NANOTECHNOLOGY | 2014年 / 5卷

关键词：

adsorption; boron doping; CO2; capture; density functional theory (DFT); heterofullerene; CARBON-DIOXIDE CAPTURE; ENERGIES;

D O I：

10.3762/bjnano.5.49

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

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 C-60 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.

引用

页码：413 / 418

页数：6

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