@misc{10481/91904,
year = {2024},
month = {3},
url = {https://hdl.handle.net/10481/91904},
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 porefilling
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.},
organization = {MCIN/AEI/10.13039/501100011033 (Projects PID2020-113608RB-I00; TED2021-
129886B-C41)},
publisher = {Royal Society of Chemistry},
title = {Impact of Ni(II) coordinatively unsaturated sites and coordinated water molecules on SO2 adsorption by a MOF with octanuclear metal clusters},
doi = {10.1039/d3ta07582f},
author = {Obeso, Juan L. and Gopalsamy, Karuppasamy and Wahiduzzaman, Mohammad and Martínez Ahumada, Eva and Fan, Dong and Lara García, Hugo A. and Carmona Fernández, Francisco Jesús and Maurin, Guillaume and Ibarra, Ilich A. and Rodríguez Navarro, Jorge Andrés},
}