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Layered P2-type Na2/3Ni1/3Mn2/3O2: conductivity and electrochemical characteristics
Ionics. 2024. Vol. 30. P. 6151–6161.
The cathode material of Na2/3Ni1/3Mn2/3O2 composition (NNMO) was obtained by the carbonate coprecipitation followed by solid-phase reaction and characterized by XRD analysis, ICP-MS, electron and impedance spectroscopy. NNMO crystallizes in a P2-type layered hexagonal structure (sp. gr. P63/mmc), consists of spherical agglomerates of ~1 - 3 microns in size, formed from the plate-like primary grains. The particles have the smallest size in the direction of the crystallographic "c" axis. The NNMO ionic conductivity value at room temperature was 1.8*10−4 and 1.3*10−4 S cm−1 when measured perpendicularly and parallel to the compression axis, respectively. The activation energy determined from impedance spectroscopy data was equal to the value of ~21 kJ mol−1. The estimated in dc mode values of electronic conductivity were by 2-3 orders of magnitude less than ionic conductivity. The obtained materials were tested as cathodes in sodium-ion battery cells versus sodium metal. The discharge capacity of NNMO was 160 mAh g−1 and 86 mAh g−1 in the potential range of 1.5-4.0 V and 2.3-4.0 V, respectively (20 mA g−1). NNMO was shown to be stable under cycling in the potential range of 2.3-4.0 V.
Mazur D., Brandyshev P., Doronin S. V. et al., Electrochimica Acta 2026 Vol. 577 Article 149729
The electric double layer (EDL) at a single-crystal metal surface is controlled not only by the electrolyte composition and the electrode potential, but also by the atomic structure of the surface itself. This makes the Ag(hkl)/NaF interface a stringent test for continuum theories of the EDL. In the third part of our series, we examine ...
Added: August 20, 2026
Budkov Y., Kalikin N., Journal of Chemical Physics 2026 Vol. 165 Article 064506
A self-consistent statistical-mechanical theory of the Hall effect in electrolyte solutions is developed by extending the self-consistent Debye–Hückel–Onsager (SCDHO) framework to crossed electric and magnetic fields. The theory incorporates non-local ionic charge distributions via Slater-type form factors, regularizing the Coulomb interaction at short range, and accounts for dielectric friction through ion-specific coefficients, employing experimental values ...
Added: August 12, 2026
Novikov A., New Journal of Chemistry 2026 Vol. 50 P. 13931–13957
The rational design of coinage metal nanocarriers requires a mechanistic understanding of metal-drug binding and predictive descriptors that translate molecular interactions into design rules. Using DFT (B3LYP-D3BJ/def2-TZVP, SMD water), we systematically investigated the binding of 5-fluorouracil (5-FU) and levodopa (l-DOPA) to neutral and cationic homo- and heteronuclear dimers of Au, Ag, and Cu (Au2, Ag2, ...
Added: August 12, 2026
Voropaeva D., S. Novikova, I. Stenina et al., Solid State Ionics 2026 Vol. 445 Article 117288
Composite gel polymer electrolytes based on a perfluorinated sulfonic acid cation-exchange MF-4SC membrane
containing surface-sulfonated nanoparticles of aluminum oxide, cerium (IV) oxide, and titanium oxide (sAl2O3,
sCeO2, and sTiO2, respectively) were prepared by casting from a dispersion in N,N-dimethylformamide and
plasticized with a 1,3-dioxolane/1,2-dimethoxyethane mixture. The influence of the filler nature on ionic conductivity,
solvent uptake, activation energy, lithium ...
Added: July 30, 2026
Korogod D., Shapeev A., Ivan S. Novikov, Physical Review B: Condensed Matter and Materials Physics 2026 Vol. 114 No. 2 Article 024104
We present two models with explicit long-range electrostatics in the form of Coulomb interactions. Both models include point charges depending on their local atomic environments, and the second model also conserves a total charge of an atomic system. We combine the proposed long-range models with the local moment tensor potential (MTP) and demonstrate that they ...
Added: July 22, 2026
Moshkina E., Molokeev M., Zolotov A. et al., Journal of Alloys and Compounds 2026 Vol. 1077 Article 189412
A wide series of substitutions in a subsystem of small radii cations M = Al, Cr, Fe, Ga, Sc is possible in rare-earth borates ReM3(BO3)4 with the huntite structure. However, the existence of these compounds where M = Mn still raises doubts. The study presents a synthetic approach developed in the framework of the flux method allowing for the required ...
Added: June 29, 2026
Schneider M., Zaripov D., Dokin R. et al., Journal of Chemical Theory and Computation 2026 Vol. 22 No. 9 P. 4405–4414
Density functional theory (DFT) is the workhorse of modern reactions and materials modeling. While the exact functional remains unknown, many approximations to it have been constructed either by hand-crafting functional forms to satisfy exact constraints or by machine learning. In this work, we show how both of these approaches can be fused to build both ...
Added: June 26, 2026
Laurinavichyute V., Levin E. E., Mironkova A. A. et al., Surfaces and Interfaces 2026 Vol. 81 Article 108389
In this work we characterize mixed Mo-W acidic deposition solutions with Mo content ranging from 0 to 100 mol.% by Raman and UV–Vis spectroscopy. The obtained distribution diagram of mixed isopolyanions allows one to explain the observed change in film deposition rate with increase in Mo content. It was found that the initial decrease in ...
Added: June 24, 2026
Filippova A. V., Yurchenko N. Y., Smirnov S. A. et al., Journal of Alloys and Compounds 2026 No. 1074 Article 189162
This study investigates the effects of post-processing heat treatment at 300–500 °C on the microstructure, hardness, and tensile properties of laser powder bed fusion (PBF-LB) processed Al-bronze processed with energy densities (ED) in the range of 125–938 J/mm3. In the as-printed state, sharp needle-like α + β′ laths form at lower ED whereas with increasing ED, the β′ ...
Added: June 12, 2026
Zirnik G., Ostovari Moghaddam A., Zhukov S. et al., Journal of Materials Science: Materials in Electronics 2026 Vol. 37 Article 738
In regards to the advances in InGaZnO for flexible transistors applications, herein for the first time we measure the broadband radio-frequency range (10 Hz to 1 MHz) dielectric permittivity ε′ and electrical conductivity σ of InGaZnO4 nanoparticle layers at different temperatures ranging from 10 to 300 K. The InGaZnO4 nanoparticles prepared by metal–nitrate–glycol gel decomposition method exhibited ...
Added: June 6, 2026
Obijiofor O., Novikov A., New Journal of Chemistry 2026 Vol. 50 No. 23 P. 9749–9768
Rational design of gold-based nanocarriers for neurotherapeutics requires atomic-scale understanding of drug-material interactions. Density functional theory calculations were performed to investigate levodopa (L-DOPA) adsorption on small gold clusters (Au2–Au4) with cationic, neutral, and anionic charges, with additional validation on a larger Au10 cluster using multiple low-energy isomers. Binding free energies (ΔGbind), charge transfer, and electronic descriptors ...
Added: June 3, 2026
Das A., Saikia J., Maji N. et al., ChemNanoMat 2026 Vol. 12 No. 5 Article e202500733
Developing efficient photoactive materials from bio-derived resources is vital yet challenging for achieving effective water splitting performance. In this work, nano carbon dots (CDs) of zero-dimensional (0D) were synthesized from papaya peel through a simple and eco-friendly process and subsequently anchored onto the two-dimensional (2D) layered structure of graphitic carbon nitride (g-C3N4, GCN) at various ...
Added: June 2, 2026
Wary R. R., Mahato B., Sharma N. et al., The Journal of Physical Chemistry Letters 2026 Vol. 17 No. 17 P. 5099–5107
Development of heterojunction materials is an efficient approach for enhancing photocatalytic and photoelectrochemical processes. We develop a ZnO/CuO heterojunction via Cu doping into a ZnO matrix. Structural characterization confirmed that Cu was effectively incorporated into ZnO without any structural changes. The improved optical properties and reduced charge carrier recombination of the doped samples were confirmed ...
Added: June 2, 2026
Ostovari Moghaddam A., Mehrabi-Kalajahi S., Hossein Vasigh S. A. et al., The Journal of Physical Chemistry Letters 2026 Vol. 17 No. 13 P. 3978–3985
Water electrolysis is a key technology for sustainable energy conversion and hydrogen generation. Recently, high-entropy oxides (HEOs) have emerged as promising materials because they allow tuning of structural, electronic, and catalytic properties in multifunctional systems. Here, we report the synthesis of a multicomponent La(FeCoCuTiNiMnMgSnZn)O3 perovskite, and its hybridization with reduced graphene oxide (rGO) to form a ...
Added: June 1, 2026
Chowdhury U., Mondal S., Dey S. et al., Journal of the american chemical society 2026 Vol. 148 No. 23 P. 24538–24550
Covalent functionalization offers a versatile platform to engineer carbon nanotube properties for optoelectronics applications. We demonstrate by atomistic quantum dynamics simulation that covalent functionalization can renormalize the CNT band gap, split the degenerate CNT band edge states, and strongly influence charge carrier separation and recombination dynamics. Open-ring CNT functionalization (O-CNT) largely retains the π-conjugation, whereas ...
Added: June 1, 2026
Jiménez-Grávalos F., Alexander S. Novikov, Pendás Á. M., Communications in Computational Chemistry 2026 Vol. 8 No. 2 P. 203–210
Chalcogen bonds (ChBs) are often interpreted as 𝜎-hole driven electrostatic interactions between a chalcogen atom and a Lewis base, yet their covalent character remains under active discussion. Here, we present a real-space, reference-free study of prototypical X2Ch···X– complexes (X = F, Cl; Ch = O, S) using the Interacting Quantum Atoms (IQA) energy decomposition within ...
Added: May 27, 2026
Uskov F., Korobkov S., Birin K. P. et al., Journal of Photochemistry and Photobiology A: Chemistry 2026 Vol. 474 Article 116936
Oxidation of sulfides by singlet oxygen has been extensively studied, yet the structure-photoactivity relationship of these photosensitizers remains underinvestigated. In the present work the photocatalytic performance of a set of functionalized palladium(II) porphyrinates was comprehensively investigated in the photocatalytic oxidation of sulfides to reveal mutual influence of structural peculiarities onto the photosensitizing properties. The photophysical ...
Added: May 27, 2026
Mezentsev I., Dudarova N., Druzina A. et al., Journal of Photochemistry and Photobiology A: Chemistry 2026 Vol. 479 Article 117316
Novel cobalt bis(dicarbollide) based terminal alkynes with charge-compensated group in a spacer were synthesized by the nucleophilic ring-opening reactions of cyclic oxonium derivatives of cobalt bis(dicarbollide) with N,N-dimethylbut-3-yn-1-amine. A series of zwitterionic conjugates of cobalt bis(dicarbollide) with BODIPY were synthesized using the copper(I)-catalyzed azide-alkyne cycloaddition reaction. The absorption-emission spectra of the synthesized fluorescent conjugates of cobalt ...
Added: May 27, 2026
Pushkareva I., Wu Z., Liu X. et al., ACS Applied Materials & Interfaces 2025 Vol. 17 No. 22 P. 32216–32227
Electrolytic hydrogen production using abundantwater and renewable electricity is a key step toward achieving a carbon-neutral economy.Anion-exchange membrane water electrolyzers AEMWE)present an opportunity toenhance sustainability and reduce the costs of green hydrogen technology. This studyfocuses on reducing electrical losses in the AEMWE by designing an improved anode catalyst layer. The approach involves modifying nickel foam ...
Added: March 9, 2026
Chetyrkina M. R., A Butt H., Bulavskiy M. O. et al., Advanced Engineering Materials 2024
Added: February 10, 2026
Gliaudelis G., Lukyanchuk V., Chtchelkatchev N. et al., Journal of Chemical Physics 2025 Vol. 162 No. 2 Article 024504
The properties of the hydrogen fluid at high pressures are still of interest to the scientific community. The experimentally unreachable dynamical properties could provide new insights into this field. In 2020 [Cheng et al., Nature 585, 217–220 (2020)], the machine-learned approach allows the calculation of the self-diffusion coefficient in the warm dense hydrogen with higher ...
Added: May 13, 2025
Zaitsev-Zotov S., Review of Scientific Instruments 2024 Vol. 95 No. 6 Article 063905
A biaxial tensile device for the transport study of layered materials is described. The device is mounted on the standard 24 pin zero force connector and can be moved between various setups. The compact design of the device makes it suitable for a wide range of studies. In our case, it is placed inside a ...
Added: February 25, 2025
Orlova E., Kostanyan L., Trukhacheva M. et al., CrystEngComm 2024 Vol. 26 No. 25 P. 3424–3430
The Sm2MoO6 compounds, also known as oxymolybdates, were synthesized in air using a solid-phase method. A series of techniques were employed to characterize the undoped and, for the first time, lead-doped samples. It has been demonstrated that lead-containing samples form a wide range of solid solutions, which are isostructural (sp. gr. C2/c) to the pure ...
Added: June 24, 2024
Orlova E. I., Trukhacheva M. P., Sorokin T. A. et al., Crystallography reports 2024 Vol. 69 No. 2 P. 199–205
Rare-earth molybdenum-containing oxides of the nominal composition LixNd5-xMo3O6±δ (x = 0, 0.05, 0.15, 0.25) with a fluorite-related structure have been obtained for the first time as single crystals grown from flux and by solid-phase synthesis in air in the form of polycrystalline samples. The new phases are characterized using X-ray diffraction analysis, simultaneous thermal analysis, ...
Added: May 24, 2024