Efficient One-Step SO₂ Capture from Industrial Flue Gas via a Scalable Zr-Based Metal-Organic Framework

Abstract

Industrial exhaust gas containing trace SO₂ can cause severe corrosion of equipment and pose significant environmental risks. Therefore, developing high-performance adsorbents for efficient SO 2 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 SO 2 uptake of 7.28 mmol•g⁻¹; under 1 vol% SO₂ conditions, its IAST selectivities for SO 2 /CO 2 and SO 2 /N 2 reach 46.8 and ＞ 10 4 (86368), respectively. Dynamic breakthrough experiments further confirm that this material can efficiently capture SO 2 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 SO 2 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.