Environmental, cost, and chemical hazards of using alternative green solvents for fullerene (C₆₀) purification

C₆₀ is a nanomaterial produced from the pyrolysis of hydrocarbons that needs to be extracted and purified to obtain the desired properties. Previous studies reported purification as the environmental hotspot of the C₆₀ production process. However, no study has evaluated existing C₆₀ purification methods and proposed alternatives based on environmental, cost, and chemical hazards. Here we used life cycle assessment (LCA) and evaluated the most common existing C₆₀ purification methods (chromatography-crystallization, crystallization, & complexation) and identified selective complexation with 1,8-diazabicyclo[5.4.0]undec-7-ene (DBU) as the greenest existing C₆₀ purification technique that has less environmental (70% from chromatography-crystallization & 50% from crystallization), cost (70% from chromatography-crystallization & 80% from crystallization), and chemical (30% from chromatography-crystallization & crystallization) hazards. The solvent (1,2,4-trymethylbenzene (TMB)) was identified as the environmental hotspot contributing to more than 95% of the cumulative energy demand (CED) of the complexation process. We employed green chemistry principles and an iterative approach to assess the performance of potential replacements (linseed oil, olive oil, toluene, & xylene) for TMB. Although we evaluated solvents that are expected to be greener than petroleum-based solvents, we determined toluene as the greenest alternative. Compared to the baseline complexation method, using toluene reduced the environmental impact by 59%, cost by 85%, and chemical hazards by 42%. Identifying toluene as the alternative green solvent for C₆₀ purification can reduce the carbon footprint of C₆₀-containing products used for various emerging applications, such as solar cells, hydrogen storage, biofuels, etc., which aligns with current decarbonization strategies.