Efficient one-step SO₂ capture from industrial flue gas via a scalable Zr-based metal-organic framework

Industrial exhaust gas containing trace SO₂ can cause severe corrosion of equipment and pose significant environmental risks. Therefore, developing high-performance adsorbents for efficient SO₂ capture is of great importance. Herein, MOF-801(Zr), obtained via our in-house green synthetic approach, shows excellent SO₂ adsorption performance in the SO₂/CO₂/N₂ ternary system. At 298 K and 1 bar, MOF-801(Zr) achieves a maximum SO₂ uptake of 7.28 mmol g^-1; under 1 vol% SO₂ conditions, its IAST selectivities for SO₂/CO₂ and SO₂/N₂ reach 46.8 and >10⁴ (86 368), respectively. Dynamic breakthrough experiments further confirm that this material can efficiently capture SO₂ under simulated flue gas conditions in a single step. Grand Canonical Monte Carlo (GCMC) simulations and Density Functional Theory (DFT) calculations indicate that the strong interactions between the framework and SO₂ are the main reason for its superior performance. These results confirm the potential of MOF-801(Zr) in flue gas and natural gas desulfurization applications.