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 Faculty Publications 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/. Creator An entity primarily responsible for making the resource Sujith, S.; Vaishnavi, B.J.; Rajashekhar Vaibhava, K.M.; Sunajadevi, Kalathiparambil Rajendra Pai; Shanbhag, Ganapati V. Title A name given to the resource Utilizing Highly Reactive Lewis Pairs Generated by Oxygen Vacancies in the Cu3Mo2O9 Solid Catalyst for Cycloaddition of CO2 to 1,2-Propanediol Date A point or period of time associated with an event in the lifecycle of the resource 01-01-2025 Source A related resource from which the described resource is derived Inorganic Chemistry;Volume;64;Issue;25;pp.12473-12491 Identifier An unambiguous reference to the resource within a given context <a href="https://doi.org/10.1021/acs.inorgchem.5c00316" target="_blank" rel="noreferrer noopener">https://doi.org/10.1021/acs.inorgchem.5c00316</a> <br /><br /><a href="https://www.scopus.com/pages/publications/105008060280?origin=resultslist" target="_blank" rel="noreferrer noopener">https://www.scopus.com/pages/publications/105008060280?origin=resultslist</a> Coverage The spatial or temporal topic of the resource, the spatial applicability of the resource, or the jurisdiction under which the resource is relevant Sujith S., Materials Science and Catalysis Division, Poornaprajna Institute of Scientific Research, Bidalur, Devanahalli, Bengaluru, 562164, India, Center for Quantum and Computational Studies, Poornaprajna Institute of Scientific Research, Bidalur, Devanahalli, Bengaluru, 562164, India, Department of Chemistry, Christ University, Bengaluru, 560029, India; Vaishnavi B.J., Materials Science and Catalysis Division, Poornaprajna Institute of Scientific Research, Bidalur, Devanahalli, Bengaluru, 562164, India; Rajashekhar Vaibhava K.M., Materials Science and Catalysis Division, Poornaprajna Institute of Scientific Research, Bidalur, Devanahalli, Bengaluru, 562164, India, Center for Quantum and Computational Studies, Poornaprajna Institute of Scientific Research, Bidalur, Devanahalli, Bengaluru, 562164, India; Sunajadevi K.R.P., Department of Chemistry, Christ University, Bengaluru, 560029, India; Shanbhag G.V., Materials Science and Catalysis Division, Poornaprajna Institute of Scientific Research, Bidalur, Devanahalli, Bengaluru, 562164, India, Manipal Academy of Higher Education (MAHE), Manipal, 576104, India Description An account of the resource This work emphasizes generating highly reactive Lewis pair sites on CuMo oxides for CO2 activation and utilization in the cyclization reaction to produce propylene carbonate from 1,2-propanediol. The CuMo oxides were synthesized by enabling the oxygen vacancies that enhance the catalytically active sites, resulting in the formation of metastable cations (Mo5+ and Cu1+) and oxygen vacancies. Under ethanol-PEG-400 medium, the pure phase of Cu3Mo2O9 obtained at 500 C exposed maximum defects without any secondary phase compared to other screened catalysts. The experimental and theoretical investigations provide evidence for determining and correlating the characteristics of active sites with catalytic performance. The catalysts were extensively characterized along with density functional theory (DFT) studies, which revealed the presence of defect centers as one of the key factors in the enhanced activity. From the chemical bonding analysis, i.e., Crystal Orbital Hamiltonian Population (COHP) and Electron Localization Function (ELF), the CO2 molecule is known to form a strong chemisorption interaction with the catalyst surface that is facilitated by the oxygen vacancy/Lewis pairs. The Cu-Mo oxide catalyst achieved 99% conversion of 1,2-propanediol and 97% yield of propylene carbonate, outperforming previously reported catalysts. Thus, Cu-Mo oxide was shown to be highly efficient catalyst with good recyclability for 1,2-propanediol and the CO2 reaction. 2025 American Chemical Society. Publisher An entity responsible for making the resource available American Chemical Society Relation A related resource ISSN: 201669; CODEN: INOCA Language A language of the resource English Type The nature or genre of the resource Article Rights Information about rights held in and over the resource Restricted Access; Hardcopy may be available in the library Format The file format, physical medium, or dimensions of the resource online