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

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dc.affiliation.dptoUC3M. Departamento de Ciencia e Ingeniería de Materiales e Ingeniería Químicaes
dc.affiliation.grupoinvUC3M. Grupo de Investigación: Materiales compuestos poliméricos e interfaseses
dc.contributor.authorPandit, Bidhan
dc.contributor.authorRondiya, Sachin R.
dc.contributor.authorShaikh, Shoyebmohamad F.
dc.contributor.authorUbaidullah, Mohd
dc.contributor.authorAmaral, Ricardo
dc.contributor.authorDzade, Nelson Y.
dc.contributor.authorGoda, Emad S.
dc.contributor.authorRana, Abu Ul Hassan Sarwar
dc.contributor.authorGill, Harjot Singh
dc.contributor.authorAhmad, Tokeer
dc.contributor.funderEuropean Commissiones
dc.date.accessioned2023-09-28T10:41:59Z
dc.date.available2023-09-28T10:41:59Z
dc.date.issued2023-03
dc.description.abstractPotassium-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.es
dc.description.sponsorshipThe 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.en
dc.format.extent11es
dc.identifier.bibliographicCitationPandit, 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.es
dc.identifier.doihttps://doi.org/10.1016/j.jcis.2022.11.070
dc.identifier.issn0021-9797
dc.identifier.publicationfirstpage886es
dc.identifier.publicationlastpage896es
dc.identifier.publicationtitleJournal of Colloid and Interface Sciencees
dc.identifier.publicationvolume633es
dc.identifier.urihttps://hdl.handle.net/10016/38466
dc.identifier.uxxiAR/0000031806
dc.language.isoenges
dc.publisherElsevieres
dc.relation.projectIDInternacional. COFUND-GA-2017-801538es
dc.relation.projectIDAT-2022
dc.rights© 2022 The Author(s).es
dc.rightsAtribución 3.0 España*
dc.rights.accessRightsopen accesses
dc.rights.urihttp://creativecommons.org/licenses/by/3.0/es/*
dc.subject.ecienciaIngeniería Industriales
dc.subject.ecienciaMaterialeses
dc.subject.ecienciaQuímicaes
dc.subject.otherManganese Oxidees
dc.subject.otherNanorodses
dc.subject.otherCathodees
dc.subject.otherPotassium-Ion Batteryes
dc.subject.otherDensity Functional Theoryes
dc.titleRegulated electrochemical performance of manganese oxide cathode for potassium-ion batteries: A combined experimental and first-principles density functional theory (DFT) investigationes
dc.typeresearch article*
dc.type.hasVersionVoR*
dspace.entity.typePublication
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