Architecting Metal–Organic Frameworks at Molecular Level toward Direct Air Capture

Escalating carbon dioxide (CO₂) emissions have intensified the greenhouse effect, posing a significant long-term threat to environmental sustainability. Direct air capture (DAC) has emerged as a promising approach to achieving a net-zero carbon future, which offers several practical advantages, such as independence from specific CO₂ emission sources, economic feasibility, flexible deployment, and minimal risk of CO₂ leakage. The design and optimization of DAC sorbents are crucial for accelerating industrial adoption. Metal-organic frameworks (MOFs), with high structural order and tunable pore sizes, present an ideal solution for achieving strong guest-host interactions under trace CO₂ conditions. This perspective highlights recent advancements in using MOFs for DAC, examines the molecular-level effects of water vapor on trace CO₂ capture, reviews data-driven computational screening methods to develop a molecularly programmable MOF platform for identifying optimal DAC sorbents, and discusses scale-up and cost of MOFs for DAC.