A Cu/Zn-BTC derived catalyst for SF6 selective catalytic reduction to SO2

To address the environmental challenge of sulfur hexafluoride (SF 6 ), a CuO@ZnO catalyst was prepared from a Cu/Zn-BTC bimetallic precursor. This enabled a synergistic treatment system with sulfur element-catalyzed conversion and fluorine element-fixation. The experimental results show that under mild conditions of 500 °C and 0.2 MPa, during a 20 h catalytic process, the catalyst achieves a maximum degradation efficiency of 96.34% for 2% SF 6 , with high selectivity converting it to SO 2 , while fluorine was fixed as CaF 2 . In-situ XRD characterization and density functional theory (DFT) calculations revealed a key in situ activation process. Under NH 3 induction, CuO is reduced to metallic Cu, forming an optimal Cu@ZnO interface that enhances SF 6 adsorption and bonding. This significantly lowers the energy barriers for S-F bond cleavage and SO 2 formation. The rate-determining step, the energy barrier for SO 2 formation, dropped from 2.74 eV to 0.48 eV compared with CuO@ZnO, thus providing a kinetic explanation for the catalytic mechanism. Overall, this work offers a high-performance catalyst for SF 6 treatment and a new theoretical basis for designing MOF-derived materials for fluorinated greenhouse gas conversion.