Electronic structure theory investigation on the electrochemical properties of cyclohexanone derivatives as organic carbonyl-based cathode material for lithium-ion batteries |
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| Affiliation: | 1. Computational and Bio-Simulation Research Group, University of Calabar, Calabar, Nigeria;2. Department of Pure and Applied Chemistry, Faculty of Physical Sciences, University of Calabar, Calabar, Nigeria;3. Research Centre for Synthesis and Catalysis, Department of Chemical Sciences, University of Johannesburg, South Africa |
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| Abstract: | Organic carbonyl-based compounds with redox-active site have recently gained full attention as organic cathode material in lithium-ion batteries (LIBs) owing to its high cyclability, low cost, high abundance, tunability of their chemical structure compared to traditionally used inorganic material. However, the utilization of organic carbonyl-based compounds in LIBs is limited to its poor charge capacity and dissolution of lower molecular weight species in electrolytes. In this study, we theoretically investigated five set of cyclohexanone derivatives (denoted as: H1, H2, H3, H4, and H5) and influence of functional groups (-F and -NH2) on their electrochemical properties using advanced level density functional theory (DFT) with the Perdew-Burke-Ernzenhof hybrid functional (PBE0) at 6-31+G(d,p) basis set. In line with the result gotten, the HOMO-LUMO results revealed that compound H5 is the most reactive among the studied cyclohexanone derivatives exhibiting energy gap values of 0.552, 0.532, 0.772 eV for free optimized structures and structurally engineered structures with electron withdrawing group (EWG) and electron donating group (EDG) respectively. Also, results from electrochemical properties of the studied compounds lithiated with only one lithium atom displayed that compound H2 exhibited interesting redox potential and energy density for all the studied structures in free optimized state (1108.28 W h kg?1, 4.92 V vs Li/Li+), with EWG (648.22 W h kg?1, 3.313 V Li/Li+), and with EDG (1002.4 W h kg?1, 5.011 V vs Li/Li+). From our result, we can infer that compound H2 and H3 with corresponding redox potential, energy density and theoretical charge capacity value of 4.92 V vs Li/Li+, 1108.28 W h kg?1, 225.26 mA h g?1 and 5.168 V, 1041.61 W h kg?1, 201.55 mA h g?1 lithiated with only one lithium atom in free optimized state are the most suitable compounds to be employed as organic cathode material in lithium-ion batteries among all the investigated cyclohexanone derivatives. |
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| Keywords: | Cyclohexanone Organic carbonyl Cathode material Lithium-ion battery DFT Electrochemical properties |
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