Neutral and charged boron-doped fullerenes for CO(2) adsorption

Recently, the capture and storage of CO(2) 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 CO(2) capture. Here we report our study of CO(2) 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 CO(2) adsorption. The results show that CO(2) can form weak interactions with the BC(59) cage in its neutral state and the interactions can be enhanced significantly by introducing an extra electron to the system.