Predictive Life Cycle Assessment of Metal-Organic Frameworks

Metal-organic frameworks (MOFs) are crystalline porous hybrid solids with a vast and diverse design space, making them promising candidates for applications such as gas storage and separation, water harvesting, biomedicine, sensing, and catalysis. However, environmental data on MOF synthesis and disposal are scarce because conventional life cycle assessments need to manually derive inventories from laboratory-scale synthesis protocols. This work presents a predictive life cycle assessment framework for estimating the environmental impacts of MOF synthesis and disposal directly from structural information: the Life Cycle Environmental Assessment Predictor for MOFs (LEAP-MOF). To screen both experimentally reported and theoretical MOFs regarding their environmental impacts, the LEAP-MOF framework identifies relevant precursors and process inputs, estimates material and energy demands, and links these to background life cycle inventory data. The LEAP-MOF framework is applied to 1122 MOFs to estimate potential environmental impacts associated with industrial-scale synthesis and end-of-life treatment. The analysis of dominant drivers shows that organic solvents dominate the environmental impacts, whereas water-based syntheses generally yield much lower impacts. When solvent-related impacts are low, precursor production becomes the main driver of environmental impacts. The analysis identifies organic linkers as the dominant contributors for most MOFs, while highlighting metal selection as key to avoiding high-impact MOFs. In addition, recovery of metals, and particularly linkers, at the end-of-life can offer substantial potential to reduce life cycle impacts. Overall, the LEAP-MOF framework provides a pragmatic basis for integrating sustainability criteria alongside functional performance in high-throughput MOF screening and early-stage material design.