Regulated electrochemical performance of manganese oxide cathode for potassium-ion batteries: A combined experimental and first-principles density functional theory (DFT) investigation

Pandit, Bidhan, Rondiya, Sachin R., Shaikh, Shoyebmohamad F., Ubaidullah, Mohd, Amaral, Ricardo, Dzade, Nelson Y. ORCID: https://orcid.org/0000-0001-7733-9473, Goda, Emad S., ul Hassan Sarwar Rana, Abu, Singh Gill, Harjot and Ahmad, Tokeer 2023. Regulated electrochemical performance of manganese oxide cathode for potassium-ion batteries: A combined experimental and first-principles density functional theory (DFT) investigation. Journal of Colloid and Interface Science 633 , pp. 886-896. 10.1016/j.jcis.2022.11.070

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Abstract

Potassium-ion batteries (KIBs) are promising energy storage devices owing to their low cost, environmental-friendly, and excellent K+ diffusion properties as a consequence of the small Stoke's radius. The evaluation of cathode materials for KIBs, which are perhaps the most favorable substitutes to lithium-ion batteries, is of exceptional importance. Manganese dioxide (α-MnO2) is distinguished by its tunnel structures and plenty of electroactive sites, which can host cations without causing fundamental structural breakdown. As a result of the satisfactory redox kinetics and diffusion pathways of K+ in the structure, α-MnO2 nanorods cathode prepared through hydrothermal method, reversibly stores K+ at a fast rate with a high capacity and stability. It has a first discharge capacity of 142 mAh/g at C/20, excellent rate execution up to 5C, and a long cycling performance with a demonstration of moderate capacity retention up to 100 cycles. X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), and density functional theory (DFT) simulations confirm that the K+ intercalation/deintercalation occurs through 0.46 K movement between MnIV/MnIII redox pairs. First-principles density functional theory (DFT) calculations predict a diffusion barrier of 0.31 eV for K+ through the 1D tunnel of α-MnO2 electrode, which is low enough to promote faster electrochemical kinetics. The nanorod structure of α-MnO2 facilitates electron conductive connection and provides a strong electrode–electrolyte interface for the cathode, resulting in a very consistent and prevalent execution cathode material for KIBs.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Schools > Chemistry
Publisher:	Elsevier
ISSN:	0021-9797
Funders:	EPSRC
Date of First Compliant Deposit:	19 January 2023
Date of Acceptance:	12 November 2022
Last Modified:	03 May 2023 08:36
URI:	https://orca.cardiff.ac.uk/id/eprint/156083

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