Pandit, BidhanRondiya, Sachin R.Shaikh, Shoyebmohamad F.Ubaidullah, MohdAmaral, RicardoDzade, Nelson Y.Goda, Emad S.Rana, Abu Ul Hassan SarwarGill, Harjot SinghAhmad, Tokeer2023-09-282023-09-282023-03Pandit, B., Rondiya, S. R., Shaikh, S. F., Ubaidullah, M., Amaral, R., Dzade, N. Y., Goda, E. S., Rana, A. U. H. S., Gill, H. S., & Ahmad, T. (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, 886-896.0021-9797https://hdl.handle.net/10016/38466Potassium-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 (alfa-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, alfa-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 alfa-MnO2 electrode, which is low enough to promote faster electrochemical kinetics. The nanorod structure of alfa-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.11eng© 2022 The Author(s).Atribución 3.0 EspañaManganese OxideNanorodsCathodePotassium-Ion BatteryDensity Functional Theoryresearch articleIngeniería IndustrialMaterialesQuímicahttps://doi.org/10.1016/j.jcis.2022.11.070open access886896Journal of Colloid and Interface Science633AR/0000031806