Free crystal space in more than 600 chalcogenide structures taken out from the ICSD has been theoretically analyzed. As a result, wide voids and channels accessible for Na-ion migration were found in 236 structures. Among them, 165 compounds have not been described in the literature as Na-conducting materials. These materials have been subjected to stepwise quantitative calculations. The bond valence site energy method has enabled the identification of 57 entries as the most promising ion conductors in which the Na-ion migration energy (E) is less than 0.55 eV for 2D or 3D diffusion. The kinetic Monte-Carlo method has been carried out for these substances; as a result, resulting in nine of the most prospective compounds with Na-ionic conductivity Ϭ≥10 S cm at room temperature were selected, for which the density functional theory calculations have been performed yielding six best candidates. Additionally, a logarithmic relationship was established between the values of E and the diffusion channel radii as well as a linear relationship between Ϭ and the void radius.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1002/cphc.202400067 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Unraveling 3d Transition Metal (Ni, Co, Mn, Fe, Cr, V) Ions Migration in Layered Oxide Cathodes: A Pathway to Superior Li-Ion and Na-Ion Battery Cathodes.
Adv Mater
January 2025
Institute of Science and Technology for New Energy, Xi'an Technological University, Xi'an, P. R. China.
Li-ion and Na-ion batteries are promising systems for powering electric vehicles and grid storage. Layered 3d transition metal oxides ATMO (A = Li, Na; TM = 3d transition metals; 0 < x ≤ 2) have drawn extensive attention as cathode materials due to their exceptional energy densities. However, they suffer from several technical challenges caused by crystal structure degradation associated with TM ions migration, such as poor cycling stability, inferior rate capability, significant voltage hysteresis, and serious voltage decay.
View Article and Find Full Text PDFNa[NiMnFeTi]O as an Optimized O3-Type Layered Oxide Positive Electrode Material for Sodium-Ion Batteries.
Inorg Chem
December 2024
Department of Applied Chemistry, Tokyo University of Science, 1-3 Kagurazaka, Shinjuku, Tokyo 162-8601, Japan.
Layered oxides, such as NaMeO (Me = transition metal, = 0-1), are believed to be the most promising positive electrode materials for Na-ion batteries because of their high true density, large capacities, high working potentials, and reversibility. This study identified Na[NiMnFeTi]O as an optimal composition for use as an O3-type positive electrode material in Na-ion batteries on the basis of a comprehensive phase diagram, where the end members of the triangular phase diagram were Na[NiMn]O, Na[NiTi]O, and the hypothetical composition Na[NiFe]O. By investigating the effects of the partial substitution of Mn with Fe and Ti within the Na[NiMnFeTi]O system, we optimized the capacity, working potential, and cycle performance.
View Article and Find Full Text PDFFirst principle calculations of Janus 2D-TiSSe as an anodic electrode in batteries of lithium, sodium, and magnesium ions.
J Mol Model
November 2024
Chemistry Department, Faculty of Science, King Abdulaziz University, P.O. Box 42805, 21589, Jeddah, Saudi Arabia.
Context: In recent years, rechargeable batteries have received considerable attention as a way to improve energy storage efficiency. Anodic (negative) electrodes based on Janus two-dimensional (2D) monolayers are among the most promising candidates. In this effort, the adsorption and diffusion of these Li, Na, and Mg ions on and through Janus 2D-TiSSe as anodic material was investigated by means of periodic DFT-D calculations.
View Article and Find Full Text PDFElectrocapacitive removal of Na and Cd ions from contaminated aqueous solution using FeO-poly (3,4-ethylenedioxythiophene) poly(styrene sulfonate) modified chitosan nanosheets.
Sci Rep
November 2024
Energy, Sensors and Multifunctional Nanomaterials Research Group, Department of Chemical Sciences, University of Johannesburg, Doornfontein, PO Box 17011, Johannesburg, 2028, South Africa.
Chitosan nanosheets (NS) stabilized on poly (3,4-ethylenedioxythiophene): poly(styrene sulfonate) (PEDOT: PSS) was functionalized using FeO to capacitively remove chloride ions and toxic cadmium ions at optimized pH, concentration, and number of charging cycles. The synthesis procedure was investigated by Fourier transform infrared spectroscopy (FTIR), X-Ray Diffractometer (XRD), Transmission Electron Microscope (TEM), Scanning Electron Microscope - Energy Dispersive X-ray Spectroscopy (SEM-EDS), and Brunauer-Emmett-Teller (BET). The analyses confirms increase in surface area of the nanocomposite from 41 to 132 m/g and a decrease in crystallinity from 75.
View Article and Find Full Text PDFTwo-Dimensional ABS (A and B = Zr, Hf, and Ti) as Promising Anode for Li and Na-Ion Batteries.
Molecules
November 2024
College of New Materials and New Energies, Shenzhen Technology University, Shenzhen 518118, China.
Metal ion intercalation into van der Waals gaps of layered materials is vital for large-scale electrochemical energy storage. Transition-metal sulfides, ABS (where A and B represent Zr, Hf, and Ti as monolayers as anodes), are examined as lithium and sodium ion storage. Our study reveals that these monolayers offer exceptional performance for ion storage.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!