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      • The first-principles study of CoSb<sub>2</sub>O<sub>4</sub> and its electrochemical properties for supercapacitors

        Shanmugavani, Amirthalingam,Lalitha, Murugan,Narayanan Kutty, Rajeesh Kumar,Vasylechko, Leonid,Lee, Yun Sung,Lakshmipathi, Senthilkumar,Kalai Selvan, Ramakrishnan Elsevier 2018 ELECTROCHIMICA ACTA Vol.283 No.-

        <P><B>Abstract</B></P> <P>By varying Co:Sb molar ratio, crystalline CoSb<SUB>2</SUB>O<SUB>4</SUB> was synthesized through surfactant free hydrothermal method. The tetragonal crystal structure and phase composition of cobalt antimonate were obtained through XRD Rietveld refinement method. CoSb<SUB>2</SUB>O<SUB>4</SUB> exhibits a direct band gap of 2.89 eV was computed using First-principle density functional theory (DFT) calculations. Here, the Fermi energy level is upshifted to conduction band region, representing the n-type behaviour of the CoSb<SUB>2</SUB>O<SUB>4</SUB> unit cell. The oxidation state of +2 and + 3 of Co was identified through X-ray photoelectron spectroscopy analysis (XPS). Formation of submicron size, rod shape particles was confirmed by Transmission electron microscopic (TEM) images. Cyclic voltammogram exhibits a specific capacitance of 598 F g<SUP>−1</SUP> at 2 mV s<SUP>−1</SUP> in 1 M KOH. More importantly, Galvanostatic charge-discharge analysis (GCD) delivered the specific capacitance of 382 F g<SUP>−1</SUP> at 1 mA cm<SUP>−2</SUP>. For practical application, an asymmetric supercapacitor is constructed using Ni<SUB>3</SUB>(Fe(CN)<SUB>6</SUB>)<SUB>2</SUB>(H<SUB>2</SUB>O) as a positive electrode and synthesized one-dimensional CoSb<SUB>2</SUB>O<SUB>4</SUB> as a negative electrode, which offered a maximum specific capacitance of 279 Fg<SUP>-1</SUP> at 1 mV s<SUP>−1</SUP>. Cycling stability of the fabricated device demonstrated the retention of almost 100% and hence depicts its promising nature as an efficient electrode for supercapacitor application.</P>

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