Impact of Ni(ii) coordinatively unsaturated sites and coordinated water molecules on SO2 adsorption by a MOF with octanuclear metal clusters
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 ad...
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| Veröffentlicht in: | Journal of materials chemistry. A, Materials for energy and sustainability Materials for energy and sustainability, 2024-04, Vol.12 (17), p.10157-10165 |
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| container_issue | 17 |
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| container_title | Journal of materials chemistry. A, Materials for energy and sustainability |
| container_volume | 12 |
| creator | 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 |
| description | 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. |
| doi_str_mv | 10.1039/d3ta07582f |
| format | Article |
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| identifier | ISSN: 2050-7488 |
| ispartof | Journal of materials chemistry. A, Materials for energy and sustainability, 2024-04, Vol.12 (17), p.10157-10165 |
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| language | eng |
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| source | Royal Society Of Chemistry Journals 2008- |
| subjects | Adsorption Density functional theory Heavy metals Mathematical analysis Metal clusters Metal-organic frameworks Monte Carlo simulation Sulfur dioxide Water chemistry |
| title | Impact of Ni(ii) coordinatively unsaturated sites and coordinated water molecules on SO2 adsorption by a MOF with octanuclear metal clusters |
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