RT Journal Article
T1 Regulated electrochemical performance of manganese oxide cathode for potassium-ion batteries: A combined experimental and first-principles density functional theory (DFT) investigation
A1 Pandit, Bidhan
A1 Rondiya, Sachin R.
A1 Shaikh, Shoyebmohamad F.
A1 Ubaidullah, Mohd
A1 Amaral, Ricardo
A1 Dzade, Nelson Y.
A1 Goda, Emad S.
A1 Rana, Abu Ul Hassan Sarwar
A1 Gill, Harjot Singh
A1 Ahmad, Tokeer
AB 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 (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.
PB Elsevier
SN 0021-9797
YR 2023
FD 2023-03
LK https://hdl.handle.net/10016/38466
UL https://hdl.handle.net/10016/38466
LA eng
NO The CONEX-Plus programme, supported by Universidad Carlos III de Madrid (UC3M) and the European Commission through the Marie Sklodowska Curie COFUND Action (Grant Agreement No 801538), is acknowledged by Bidhan Pandit. SRR acknowledges the support of the Department of Materials Engineering, Indian Institute of Science (IISc), Bengaluru, India. The authors are thankful to Abdolkhaled Mohammadi, Université de Montpellier (France) for his assistance with this project. The authors extend their sincere appreciation to the Researchers Supporting Project number (RSP-2021/370), King Saud University, Riyadh, Saudi Arabia for the financial support. SRR and NYD acknowledge the UK Engineering and Physical Sciences Research Council (EPSRC) for funding (Grant EP/S001395/1). RA and NYD acknowledge the support of the College of Earth and Minerals Sciences and the John and Willie Leone Family Department of Energy and Mineral Engineering of the Pennsylvania State University. Computer simulations for this work were performed on the Roar Supercomputer of the Pennsylvania State University. Authors acknowledge Universidad Carlos III de Madrid (Read & Publish Agreement CRUE-CSIC 2022) for funding the article processing charge (APC) to make this article open access.
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RD 1 jul. 2024