Issue 17, 2024

Impact of Ni(ii) coordinatively unsaturated sites and coordinated water molecules on SO2 adsorption by a MOF with octanuclear metal clusters

Abstract

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.

Graphical abstract: Impact of Ni(ii) coordinatively unsaturated sites and coordinated water molecules on SO2 adsorption by a MOF with octanuclear metal clusters

Supplementary files

Article information

Article type
Paper
Submitted
07 12 2023
Accepted
07 3 2024
First published
07 3 2024
This article is Open Access
Creative Commons BY license

J. Mater. Chem. A, 2024,12, 10157-10165

Impact of Ni(II) coordinatively unsaturated sites and coordinated water molecules on SO2 adsorption by a MOF with octanuclear metal clusters

J. L. Obeso, K. Gopalsamy, M. Wahiduzzaman, E. Martínez-Ahumada, D. Fan, H. A. Lara-García, F. J. Carmona, G. Maurin, I. A. Ibarra and J. A. R. Navarro, J. Mater. Chem. A, 2024, 12, 10157 DOI: 10.1039/D3TA07582F

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