Selective sulfur dioxide adsorption on crystal defect sites on an isoreticular metal organic framework series Rodríguez-Albelo, Luisa Marleny López-Maya, Elena Hamad, Said Ruiz-Salvador, A. Rabdel Calero, Sofia Rodríguez Navarro, Jorge Andrés Metal organic framework Adsorption Sulfur dioxide European Research Council through an ERC Starting Grant (ERC2011-StG-279520-RASPA), the Spanish Ministry of Economy (CTQ2013-48396-P, CTQ2014-53486-R, CTQ2015-70135-REDT) and FEDER and Marie Curie IIF-625939 (LMRA) funding from European Union and Andalucı´a Region (FQM-1851). We would also like to thank the high performance computer Centre Alhambra (at the University of Granada), and the Centro Informa´tico Cientı´fico de Andalucı´a (CICA), for providing us computer resources to carry out the work. The widespread emissions of toxic gases from fossil fuel combustion represent major welfare risks. Here we report the improvement of the selective sulfur dioxide capture from flue gas emissions of isoreticular nickel pyrazolate metal organic frameworks through the sequential introduction of missing-linker defects and extra-framework barium cations. The results and feasibility of the defect pore engineering carried out are quantified through a combination of dynamic adsorption experiments, X-ray diffraction, electron microscopy and density functional theory calculations. The increased sulfur dioxide adsorption capacities and energies as well as the sulfur dioxide/carbon dioxide partition coefficients values of defective materials compared to original non-defective ones are related to the missing linkers enhanced pore accessibility and to the specificity of sulfur dioxide interactions with crystal defect sites. The selective sulfur dioxide adsorption on defects indicates the potential of fine-tuning the functional properties of metal organic frameworks through the deliberate creation of defects. 2026-02-16T08:14:49Z 2026-02-16T08:14:49Z 2017-02-15 journal article Rodríguez-Albelo, L. M.; López-Maya, E.; Hamad, S. [et al.]. (2017). Nature Communications, volume 8, Article number: 14457. DOI: 10.1038/ncomms14457 2041-1723 https://hdl.handle.net/10481/111005 10.1038/ncomms14457 eng http://creativecommons.org/licenses/by-nc-nd/4.0/ open access Attribution-NonCommercial-NoDerivatives 4.0 Internacional Nature