School of Chemistry, Physics and Mechanical Engineering, Queensland University of Technology, Brisbane 4001, Australia.
Beilstein J Nanotechnol. 2014 Apr 7;5:413-8. doi: 10.3762/bjnano.5.49. eCollection 2014.
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.
最近，捕获和储存二氧化碳作为减少温室气体全球排放的策略引起了研究兴趣。寻找合适的材料来实现高效的二氧化碳捕集至关重要。在这里，我们报告了我们对中性和 1e(-)电荷状态下硼掺杂 C60 富勒烯上二氧化碳吸附的研究。我们使用第一性原理密度泛函计算来模拟二氧化碳的吸附。结果表明，二氧化碳可以在其中性状态下与 BC59 笼形成弱相互作用，并且通过向系统引入额外的电子可以显著增强相互作用。
