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Proton Conductivity of La2(Hf2−xLax)O7−x/2 “Stuffed” Pyrochlores
Applied Sciences (Switzerland). 2022. Vol. 12. No. 9. Article 4342.
Shlyakhtina A. V., Lyskov N., Nikiforova G. E., Kasyanova A. V., Vorobjeva G. A., Kolbanev I. V., Stolbov D. N., Medvedev D. A.
The design of new oxygen- and proton-conducting materials is of paramount importance for their possible utilization in solid oxide fuel cells. In the present work, La2(Hf2–xLax)O7–x/2 (x = 0, 0.1) ceramics were prepared using ball milling of oxide mixtures (La2O3 and HfO2) followed by high-temperature annealing at 1600 °C for 10 h in air. La2Hf2O7 ceramics exhibit an ordered pyrochlore-type structure, whereas La2(Hf1.9La0.1)O6.95 has a defect pyrochlore structure type with oxygen vacancies at the 48f positions. The oxygen ion and proton conductivity of La2(Hf1.9La0.1)O6.95 “stuffed” pyrochlore ceramics was investigated by electrochemical impedance spectroscopy (two-probe AC) and four-probe DC measurements in a dry and a wet atmosphere (air and nitrogen). The use of two distinct conductivity measurement techniques ensured, for the first time, the collection of reliable data on the proton conductivity of the La2(Hf1.9La0.1)O6.95 “stuffed” hafnate pyrochlore. La2Hf2O7 was found to be a dielectric in the range 400–900 °C, whereas the La2(Hf1.9La0.1)O6.95 “stuffed” pyrochlore had both oxygen ion and proton conductivities in this temperature range. The proton conductivity level was found to be equal to ~8 × 10−5 S/cm at 700 °C. Clearly, the proton conductivity of the La2(Hf1.9La0.1)O6.95 “stuffed” hafnate pyrochlore is mainly due to the hydration of oxygen vacancies at 48f positions.
Budkov Y., Journal of Chemical Physics 2026 Vol. 165 No. 9 Article 094902
We derive the stress tensor of a flexible polymer solution within the Gaussian-chain self-consistent field theory (SCFT) without invoking the ground-state dominance (GSD) approximation. Starting from a covariant formulation of the single-chain partition function in a background metric, we obtain the symmetric stress tensor expressed through the full Edwards propagators. The result contains the local ...
Added: September 2, 2026
Belousov Y., Кискин М. А., Sidoruk A. et al., Australian Journal of Chemistry 2022 Vol. 75 No. 9 P. 572–580
Four new complexes [Ln(pfaa)3(H2O)2]n (Ln = Eu (1), Tb (2)) and [Ln2Cd2(pfaa)10 (phen)2(EtOH)2]·2MeCN (Ln = Eu (3), Tb (4), phen = 1,10-phenanthroline) based on pentaphorphenylacetic acid (Hpfaa) have been prepared and completely investigated. The structures of compounds 1 and 3 were studied by single crystal X-ray diffraction analysis: the isostructural complexes 1 and 2 represent ...
Added: August 26, 2026
Mazur D., Petr E. Brandyshev, Doronin S. 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
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
Voropaeva D., Trofimenko N. A., S. A. Novikova et al., Membranes and Membrane Technologies 2025 Vol. 7 No. 2 P. 112–124
Modern studies in the field of lithium metal batteries focus on the development of safe and stable electrolytes with high ionic conductivity and electrochemical stability. In this context, promising materials are gel polymer electrolytes based on perfluorosulfonic acid cation-exchange membranes modified with inorganic fillers and solvated with aprotic solvents. This study addresses Nafion® composite membranes ...
Added: February 17, 2026
Zhigileva E., Enakieva Y., Chernyshev V. et al., Dalton Transactions 2024 Vol. 53 No. 39 P. 16345–16354
Post-synthetic modification of proton-conducting metal–organic frameworks (MOFs) by loading small molecules
capable of generating protons into pores is an efficient approach for developing a new type of material
with improved ionic conductivity. Herein, the synthesis, characterization and proton conductivity of a novel
electroneutral MOF based on palladium(II) meso-tetrakis(4-(phosphonatophenyl))porphyrinate, IPCE-1Pd, are
reported. The exposure of the obtained framework to imidazole ...
Added: January 21, 2025
Karavanova Y.A., Golubenko D.V., Yaroslavtsev A.B., МЕМБРАНЫ И МЕМБРАННЫЕ ТЕХНОЛОГИИ, Российская Федерация 2020 Vol. 2 No. 4 P. 251–255
Phosphonates with the composition Zr(PO3(CH2)nPh)2 with n = 0, 1, and 3 are synthesized. Hybrid membranes based on an MF-4SK membrane and the synthesized phosphonates are made. The influence of the dopant, its concentration, and synthesis method on the ion-conducting properties of the membranes is studied in comparison with hybrid membranes based on α-zirconium hydrogen phosphate. ...
Added: November 5, 2024
Voropaeva D., Safronova E., Novikova S. et al., Journal of Physical Chemistry C 2024 Vol. 128 No. 10 P. 4143–4151
Gel-polymer electrolytes based on perfluorinated cation-exchange membranes are promising electrolytes for lithium metal batteries due to the strength and chemical stability of the fluorinated matrix and high values of ionic conductivity and cation transference numbers, which contribute to the suppression of dendrite formation. The present work compares the main characteristics of polymer electrolytes based on ...
Added: June 20, 2024
Voropaeva D., Novikova S., Stenina I. et al., Polymers 2023 Vol. 15 No. 22 Article 4340
The use of cation-exchange membranes as electrolytes for lithium metal batteries can prevent the formation of lithium dendrites during extended cycling and guarantee safe battery operation. In our study, the Nafion-212 membrane in lithium form solvated by a mixture of ethylene carbonate and propylene carbonate (EC-PC) was used as an electrolyte in a lithium metal ...
Added: January 25, 2024
Trofimov Y. A., Minakov A. S., Krylov N. A. et al., Doklady Biochemistry and Biophysics 2023 Vol. 508 No. 1 P. 1–5
In many types of ion channels, certain internal surface areas of their transmembrane pores are lined with non-polar residues forming a kind of "belts" of hydrophobicity. When a channel resides in a closed/inactivated state, this prevents spontaneous diffusion of water and ions through the membrane. At the same time, when a channel is activated and, ...
Added: February 21, 2023
Voropaeva D., Svetlana Novikova, Trofimenko N. et al., Processes 2022 Vol. 10 No. 12 Article 2509
Lithium metal batteries are one of the more promising replacements for lithium-ion batteries
owing to their ability to reach high energy densities. The main problem limiting their commercial
application is the formation of dendrites, which significantly reduces their durability and renders
the batteries unsafe. In the present work, we used a single-ion conducting gel polymer electrolyte
based on a ...
Added: November 28, 2022