Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource Articles Article Faculty Publications -Articles Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource Molecular Simulation Prediction on SO2 Gas Adsorption in Bipyridine Ligand-Based Square-Pillared MOFs Subject The topic of the resource adsorption; DFT; flue gas; GCMC; SO<sub>2</sub>; square-pillared fluorinated MOFs, bipyridine ligand Description An account of the resource Increasing concentrations of toxic gases caused by the burning of fossil fuels necessitates the development of efficient porous materials for gas capture. Metal-organic frameworks (MOFs) have attracted a lot of attention as potential porous materials due to their effectiveness in adsorption of toxic gases. In particular, square-pillared metal-organic frameworks stand out for their exceptional potential toward gas adsorption, attributed to their remarkable surface area, thermal and chemical stabilities, and tunable properties. In this context, molecular simulations have been executed to observe and analyze the adsorption process of toxic flue gases such as SO2 and CO2 on MOFs. The present work deals with two different stable fluorinated MOFs named [Ni(4,4?-bipyridine)2(AlF5)]n (ALFFIVE-Ni-bipy) and [Ni(4,4?-bipyridine)2(NbOF5)]n, (NBOFFIVE-Ni-bipy) featuring AlF52- and NbOF52- anion pillars, respectively, comprising 4,4?-bipyridine as organic ligand and nickel as the central metal. The significance of utilizing the 4,4?-bipyridine ligands in these fluorinated MOFs enhances the SO2 gas adsorption and selectivity in the framework. Density functional theory has been implemented for geometry optimization, and Grand Canonical Monte Carlo simulations have been performed to forecast the adsorption isotherms. Both ALFFIVE-Ni-bipy (11.4 mmol/g) and NBOFFIVE-Ni-bipy (8.7 mmol/g) showed high SO2 adsorption capacity at 1 bar pressure, but ALFFIVE-Ni-bipy showed very good adsorption than other square-pillared MOFs and also unveiled good selectivity of SO2 gas. The coadsorption of binary SO2/CO2 and ternary SO2/CO2/N2 gas mixtures at ambient conditions indicated that the cost-effective aluminum (Al)-based square-pillared ALFFIVE-Ni-bipy is particularly suitable for acid gas adsorption. 2024 American Chemical Society Creator An entity primarily responsible for making the resource Devaraj M.; Devi Kalathiparambil Rajendra Pai S.; Badawi M.; Pillai R.S. Source A related resource from which the described resource is derived ACS Applied Nano Materials, Vol-7, No. 14, pp. 16630-16638. Publisher An entity responsible for making the resource available American Chemical Society Date A point or period of time associated with an event in the lifecycle of the resource 2024-01-01 Identifier An unambiguous reference to the resource within a given context <a href="https://doi.org/10.1021/acsanm.4c02680" target="_blank" rel="noreferrer noopener">https://doi.org/10.1021/acsanm.4c02680</a> <br /><br /><a href="https://www.scopus.com/inward/record.uri?eid=2-s2.0-85199181616&amp;doi=10.1021%2Facsanm.4c02680&amp;partnerID=40&amp;md5=05ac5bce989cafb76df2a89bb159c78f" target="_blank" rel="noreferrer noopener">https://www.scopus.com/inward/record.uri?eid=2-s2.0-85199181616&amp;doi=10.1021%2facsanm.4c02680&amp;partnerID=40&amp;md5=05ac5bce989cafb76df2a89bb159c78f</a> Rights Information about rights held in and over the resource Restricted Access Relation A related resource ISSN: 25740970 Format The file format, physical medium, or dimensions of the resource Online Language A language of the resource English Type The nature or genre of the resource Article Coverage The spatial or temporal topic of the resource, the spatial applicability of the resource, or the jurisdiction under which the resource is relevant Devaraj M., Department of Chemistry, Christ University, Karnataka, Bengaluru, 560029, India; Devi Kalathiparambil Rajendra Pai S., Department of Chemistry, Christ University, Karnataka, Bengaluru, 560029, India; Badawi M., Laboratoire Lorrain de Chimie Molulaire, UMR CNRS 7053, Universitde Lorraine, Nancy, 54000, France; Pillai R.S., Analytical and Spectroscopy Division, Vikram Sarabhai Space Center, Indian Space Research Organisation, Kerala, Thiruvananthapuram, 695022, India