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

authors

  • PANDIT, BIDHAN
  • RONDIYA, SACHIN R.
  • SHAIKH, SHOYEBMOHAMAD F.
  • UBAIDULLAH, MOHD
  • AMARAL, RICARDO
  • DZADE, NELSON Y.
  • GODA, EMAD S.
  • RANA, ABU UL HASSAN SARWAR
  • GILL, HARJOT SINGH
  • AHMAD, TOKEER

publication date

  • March 2023

start page

  • 886

end page

  • 896

volume

  • 633

International Standard Serial Number (ISSN)

  • 0021-9797

Electronic International Standard Serial Number (EISSN)

  • 1095-7103

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.

subjects

  • Chemistry
  • Industrial Engineering
  • Materials science and engineering

keywords

  • manganese oxide; nanorods; cathode; potassium-ion battery; density functional theory