Exploration of the thermal decomposition of zinc oxalate by experimental and computational methods
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Exploration of the thermal decomposition of zinc oxalate by experimental and computational methods K. Sabira1 · K. Muraleedharan1 Received: 31 May 2019 / Accepted: 6 December 2019 © Akadémiai Kiadó, Budapest, Hungary 2020
Abstract Zinc oxalate dihydrate has been synthesized by precipitation method and characterized by FT-IR, XRD and SEM-EDAX. The kinetics of dehydration and decomposition were studied by non-isothermal DSC technique in the N2 atmosphere at different heating rates: 4, 6, 8 and 10 K min−1. The product of thermal decomposition, ZnO has been characterized by UV, TEM, SEM-EDAX and XRD and found that the particles are in nanometer range. The activation energy for thermal dehydration and decomposition was calculated by various isoconversional methods. Furthermore, structure and reactivity of zinc oxalate have also been investigated using B3LYP/631+g (d, p) level of theory with the help of Gaussian 09W software. The theoretical investigation indicates that most probably the compound decomposes to ZnO along with the evolution of CO2 and CO. Keywords Zinc oxalate dihydrate · Thermal decomposition · Dehydration · Isoconversional methods
Introduction Thanks to the advancement of nanotechnology and nanophase engineering which expands the manipulation of mechanical, catalytic, electric, magnetic, optical and electronic properties of materials, the necessity of encapsulation during the synthesis of nanomaterials in solution (chemical route) and the difficulty of obtaining pure nanoparticles make the scientists think of alternate routes. Thermal decomposition of metal oxalates has been investigated by many researchers for more than a century [1–12]. Metal oxalates act as good precursors for the synthesis of metal oxide nanoparticles since their thermal decomposition affords homogenous oxide nanoparticles with low cost and can be easily transformed to metal oxides at low temperatures. The resultant metal oxide nanoparticles are receiving growing attention because of their important optical, mechanical, electrical, magnetic and catalytic behavior [13]. The potential applications of nanosized transition metals and their oxides make their
Electronic supplementary material The online version of this article (https://doi.org/10.1007/s10973-019-09169-6) contains supplementary material, which is available to authorized users. * K. Muraleedharan [email protected] 1
Department of Chemistry, University of Calicut, Malappuram 673635, India
study as a very hot topic in material science. The possibility of obtaining nanocrystalline transition metal oxides by the thermal decomposition of the parent oxalates and the kinetics of their thermal decomposition are not investigated in depth. The thermal data obtained from TG or DSC at different heating rates can be analyzed by model fitting or model-free isoconversional methods. The knowledge of kinetic parameters such as reaction model, Arrhenius pre-exponential factor and activation energy of thermal reaction of solids is one of the keys to determine the reaction mec
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