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.