In this presentation we describe the prospective life-cycle modeling of metal-organic frameworks (MOF), a novel type of material with the potential for efficiently capturing CO2. Life-cycle modeling of emerging technologies, conducted early in the innovation process, can generate knowledge that can feed back to inform scientific discovery and development. We discuss the challenges of credibly modeling a system that does not yet exist, and describe methodological approaches including parametric system modeling (quantifying relations between system elements), scenario projections (defining plausible pathways for system scale-up), proxy data (identifying analogous materials and processes), and uncertainty analysis (understanding limits of current knowledge). We present results of analyses comparing the estimated primary energy use, greenhouse gas reduction, and economic cost of capturing carbon using MOF and conventional amine solvent technology. Finally, we offer insight into the opportunities and constraints of MOF used in large-scale carbon capture and storage systems, and identify priority topics for future research. This work is part of the ARPA-E-funded project “High-throughput discovery of robust metal-organic frameworks (MOF) for carbon dioxide capture.”