Integration of PDAAQ and Non-stoichiometric MgO as Host Cathode Materials for Lithium-Sulfur Batteries with Superior Cycle Stability: Density Functional Theory Calculations and Experimental Validations

Kiai, MS and Mansoor, M and Ponnada, S and Gorle, DB and Aslfattahi, N and Sharma, RK (2022) Integration of PDAAQ and Non-stoichiometric MgO as Host Cathode Materials for Lithium-Sulfur Batteries with Superior Cycle Stability: Density Functional Theory Calculations and Experimental Validations. In: Energy and Fuels, 36 (24). pp. 15199-15209.

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Abstract

A lithium-sulfur battery with a low cost, a long cycle life, safety, and high gravimetric energy density may be a viable option for overcoming the charge-storage limitations of lithium-ion batteries. This research describes how to increase the cycle life and performance of lithium-sulfur batteries by using highly conductive and lightweight cathode materials composed of poly(1,5-diaminoanthraquinone) (PDAAQ) and non-stoichiometric magnesium oxide nanoparticles (MgO). The cell with the MgO/PDAAQ/S cathode has a discharge capacity of 1239 mA h g-1 after 200 cycles. The discharge capacity is maintained at 1020 mA h g-1 after 500 cycles. When considering non-stoichiometric MgO, which is oxygen-rich, the adsorption energy of Li becomes highly negative (-4.648 eV/Li atom), making the structure active for adsorption of lithium polysulfide chains. The novel combination of a MgO/PDAAQ/S cathode has a significant potential for the fabrication of high gravimetric energy density Li-S batteries (570 W h kg-1 per cell) over 200 cycles. © 2022 American Chemical Society.

Item Type:	Journal Article
Publication:	Energy and Fuels
Publisher:	American Chemical Society
Additional Information:	The copyright for this article belongs to American Chemical Society.
Keywords:	Cathodes; Charging (batteries); Conductive materials; Density functional theory; Lithium compounds; Lithium-ion batteries; Magnesia, Cathodes material; Cycle lives; Cycle stability; Density-functional theory calculations; Discharge capacities; Experimental validations; Gravimetric energy densities; Lithium/sulfur batteries; Magnesium oxide nanoparticles; Nonstoichiometric, Lithium sulfur batteries
Department/Centre:	Division of Chemical Sciences > Materials Research Centre
Date Deposited:	22 Jan 2023 06:55
Last Modified:	22 Jan 2023 06:55
URI:	https://eprints.iisc.ac.in/id/eprint/79230

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