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Obeso, Juan L; Gopalsamy, Karuppasamy; Wahiduzzaman, Mohammad; Martínez-Ahumada, Eva; Fan, Dong; Lara-García, Hugo A; Carmona, Francisco J; Maurin, Guillaume; Ibarra, Ilich A; Navarro, Jorge A R
Journal of materials chemistry. A, Materials for energy and sustainability, 04/2024, Letnik: 12, Številka: 17Journal Article
A Ni-based pyrazolate MOF (NiBDP) is studied for SO2 adsorption under static conditions, demonstrating a high SO2 uptake of 8.48 mmol g−1 at 298 K and 1 bar while maintaining a high chemical stability. The influence of Ni(ii) coordinatively unsaturated metal sites and coordinated water on the SO2 adsorption performance of this MOF is investigated by using a combination of experimental techniques, including FTIR and in situ DRIFTS measurements, along with Density Functional Theory calculations. The pore-filling of the SO2 adsorbates within the material, at the molecular level, is further unravelled through grand Canonical Monte Carlo simulations employing a newly DFT-derived accurate set of force field parameters.
