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 Computer modelling of trace SO2 and NO2 removal from flue gases by utilizing Zn(ii) MOF catalysts Description An account of the resource SO2 and NO2 capture and conversion have been investigated via density functional theory (DFT) and grand canonical Monte Carlo (GCMC) simulations using a novel hydrogen-bonded 3D metal-organic framework (MOF) containing a Zn(ii) centre and a partially fluorinated (polar -CF3) long-chain dicarboxylate ligand with a melamine (basic -NH2) co-ligand. Initially, computational single-component isotherms have been determined for SO2 and NO2 gases. These simulations have shown exothermic adsorption enthalpies of ?36.4 and ?28.6 kJ mol?1 for SO2 and NO2, respectively. They have also indicated that SO2 has a high affinity for polar -CF3 and basic -NH2 binding sites of the ligand in the framework pore walls. The lower adsorption capacity of NO2 compared with SO2 is due to weaker electrostatic interactions with the framework. Furthermore, MOF adsorbent selectivity for removing trace amounts of SO2 and NO2 in flue gases has been estimated through the co-adsorption of ternary gas mixtures (SO2/CO2/N2 and NO2/CO2/N2). Together with DFT, the climbing image nudged elastic band (CI-NEB) method has been used for investigating the plausible mechanisms for HbMOF1 catalyzed cycloadditions of SO2 and NO2 with epoxides leading to the formation of cyclic sulphites and nitrates, respectively. 2023 The Royal Society of Chemistry. Creator An entity primarily responsible for making the resource Muthukumar D.; Nagaraja C.M.; Badawi M.; Pillai R.S. Source A related resource from which the described resource is derived New Journal of Chemistry, Vol-47, No. 38, pp. 18086-18095. Publisher An entity responsible for making the resource available Royal Society of Chemistry Date A point or period of time associated with an event in the lifecycle of the resource 2023-01-01 Identifier An unambiguous reference to the resource within a given context <a href="https://doi.org/10.1039/d3nj01805a" target="_blank" rel="noreferrer noopener">https://doi.org/10.1039/d3nj01805a</a> <br /><br /><a href="https://www.scopus.com/inward/record.uri?eid=2-s2.0-85173026815&amp;doi=10.1039%2Fd3nj01805a&amp;partnerID=40&amp;md5=f1b85231a1666dacbf92b78c5f724e75" target="_blank" rel="noreferrer noopener">https://www.scopus.com/inward/record.uri?eid=2-s2.0-85173026815&amp;doi=10.1039%2fd3nj01805a&amp;partnerID=40&amp;md5=f1b85231a1666dacbf92b78c5f724e75</a> Rights Information about rights held in and over the resource Restricted Access Relation A related resource ISSN: 11440546; CODEN: NJCHE 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 Muthukumar D., Department of Chemistry, CHRIST (Deemed to be University), Karnataka, Bangalore, India, Laboratoire de Physique et Chimie Thriques UMR CNRS 7019 Universitde Lorraine, Nancy, France; Nagaraja C.M., Department of Chemistry, Indian Institute of Technology, Ropar, Punjab, Rupnagar, 140001, India; Badawi M., Laboratoire de Physique et Chimie Thriques UMR CNRS 7019 Universitde Lorraine, Nancy, France; Pillai R.S., Department of Chemistry, CHRIST (Deemed to be University), Karnataka, Bangalore, India, Analytical and Spectroscopy Division, ASCG/PCM, Vikram Sarabhai Space Centre, Indian Space Research Organization, Kerala, Thiruvananthapuram - 695 022, India