Development of Neural Network Potentials for Studying Chemical Behaviors of La/Nd Ions in Molten LiCl-KCl-CsCl in Combination with Raman Spectroscopy.

The chemistry of molten salts has attracted great research interest owing to their wide applications in diverse fields. In the pyrochemical reprocessing of spent nuclear fuel or molten salt nuclear reactors, lanthanide elements as the principal fission products bring about changes in the composition and properties of molten salts. Herein, we report a comprehensive study on the coordination chemistry of the representative trivalent lanthanide ions (La/Nd) in LiCl-KCl-CsCl using a multiscale strategy combining Raman spectroscopy, deep learning, and large-scale molecular dynamics (MD) simulations.

Alternative Strategy for Development of Dielectric Calcium Copper Titanate-Based Electrolytes for Low-Temperature Solid Oxide Fuel Cells.

The development of low-temperature solid oxide fuel cells (LT-SOFCs) is of significant importance for realizing the widespread application of SOFCs. This has stimulated a substantial materials research effort in developing high oxide-ion conductivity in the electrolyte layer of SOFCs. In this context, for the first time, a dielectric material, CaCuTiO (CCTO) is designed for LT-SOFCs electrolyte application in this study.

Molecular Recognition on the Multisite Binding Surface of the Keplerate {MoFe} Giving Supramolecular Texturing and Modulating the Function of Guest Molecules.

Molecular recognition underlies structure formation in supramolecular architectures either in materials or in living systems. Here, we used the nanoscale nontoxic Keplerate-type polyoxometalate (POM) {MoFe} as a template for the recognition of two different guest molecules [tetracycline (TC) and doxorubicin (DOX)] on the textured surface. By means of single crystal X-ray analysis and X-ray photoelectron spectroscopy (XPS), we revised the key features of the {MoFe} structure, showcasing the guest dimolybdenum units' {Mo} location under the hexagonal pores and dynamic exchange of these units during dissolution in an aqueous medium.

Efficient photocatalytic HO production and photodegradation of RhB over K-doped g-CN/ZnO S-scheme heterojunction.

Designing efficient dual-functional catalysts for photocatalytic oxygen reduction to produce hydrogen peroxide (HO) and photodegradation of dye pollutants is challenging. In this work, we designed and fabricated an S-scheme heterojunction (g-CN/ZnO composite photocatalyst) via one-pot calcination of a mixture of ZIF-8 and melamine in the KCl/LiCl molten salt medium. The KCN/ZnO composite produced 4.

Compositional transferability of deep learning potentials: a case study for LiCl-KCl melt.

Context: One of the crucial issues related to machine learning potentials is the formation of representative dataset. For multicomponent systems, it is a general methodology to scan the composition range with a certain step. However, there is a lack of information on the compositional transferability of machine learning potentials.

Navigating the future of solid oxide fuel cell: Comprehensive insights into fuel electrode related degradation mechanisms and mitigation strategies.

Solid Oxide Fuel Cells (SOFCs) have proven to be highly efficient and one of the cleanest electrochemical energy conversion devices. However, the commercialization of this technology is hampered by issues related to electrode performance degradation. This article provides a comprehensive review of the various degradation mechanisms that affect the performance and long-term stability of the SOFC anode caused by the interplay of physical, chemical, and electrochemical processes.

Efficient photocatalytic hydrogen peroxide production over S-scheme InS/molten salt modified CN heterojunction.

Graphitic phase carbon nitride (g-CN), as a novel n-type metal-free material, is employed as a visible light-receptive catalyst because of its narrow band gap and abundant nitrogen. To overcome the low carrier mobility efficiency of g-CN, its modification by K ions was adopted. In addition, InS was selected to couple with modified g-CN to overcome the recombination of photogenerated e/h.

Tailoring competitive adsorption sites of hydroxide ion to enhance urea oxidation-assisted hydrogen production.

Alloys with bimetallic electron modulation effect are promising catalysts for the electrooxidation of urea. However, the side reaction oxygen evolution reaction (OER) originating from the competitive adsorption of OH and urea severely limited the urea oxidation reaction (UOR) activity on the alloy catalysts. This work successfully constructs the defect-rich NiCo alloy with lattice strain (PMo-NiCo/NF) by rapid pyrolysis and co-doping.

Extensive research of conductivity in the fluorite-like KLnMoOF (Ln = La, Pr, Nd) rare earth molybdates: theoretical and experimental data.

The conductive properties of fluorite-like structures KLnMoOF (Ln = La, Pr, Nd: KLM, KPM, KNM) have been studied theoretically and experimentally. Theoretical studies included the geometrical-topological analysis of voids and channels available for migration of working ions; bond valence site energy calculations of the oxygen ions' migration energy; quantum-chemical calculations for the estimation of the oxygen vacancies formation energy. Experimental measurements of conductivity were made using impedance spectroscopy and as a function of oxygen partial pressure.

Keplerate {Mo}-Stearic Acid Conjugates: Supramolecular Synthons for the Design of Dye-Loaded Nanovesicles, Langmuir-Schaefer Films, and Infochemical Applications.

Self-assembly gives rise to the versatile strategies of smart material design but requires precise control on the supramolecular level. Here, inorganic-organic synthons (conjugates) are produced by covalently grafting stearic acid tails to giant polyoxometalate (POM) Keplerate-type {Mo} through an organosilicon linker (3-aminopropyltrimethoxysilane, APTMS). Using the liposome production approach, the synthons self-assemble to form hollow nanosized vesicles (100-200 nm in diameter), which can be loaded with organic dyes─eriochrome black T (ErChB) and fluorescein (FL)─where the POM layer serves as a membrane with subnanopores for cell-like communication.

Effect of Substrates on the Physicochemical Properties of LiLaZrO Films Obtained by Electrophoretic Deposition.

Thin film technology of lithium-ion solid electrolytes should be developed for the creation of all-solid-state power sources. Solid electrolytes of the LiLaZrO (LLZ) family are one of the promising membranes for all-solid-state batteries. LLZ films were obtained by electrophoretic deposition on Ti, Ni and steel substrates.

Towards sustainable electrochemistry: green synthesis and sintering aid modulations in the development of BaZrYMO (M = Mn, Co, and Fe) IT-SOFC electrolytes.

In this study, BaZrYMO perovskite electrolytes with sintering aids (M = Mn, Co, and Fe) were synthesized by a sustainable approach using spinach powder as a chelating agent and then compared with chemically synthesized BaZrYMO (M = Mn, Co, and Fe) electrolytes for intermediate temperature SOFCs. This is the first example of such a sustainable synthesis of perovskite materials with sintering aids. Structural analysis revealed the presence of a cubic perovskite structure in BaZrYMO (M = Mn, Co, and Fe) samples synthesized by both green and conventional chemical methods.

Mechanism and Kinetics of the Phase Formation and Dissolution of NaWO on a Pt Electrode in a NaWO-WO Melt.

A comprehensive study concerning the phase formation mechanism and growth/dissolution kinetics of sodium tungsten bronze crystals during the electrolysis of a 0.8NaWO-0.2WO melt was carried out.

Electrochemical behavior of aluminum in triethylamine hydrochloride-aluminum chloride ionic liquid.

This paper studies the electrochemical behavior of aluminum in AlCl-EtNHCl with a molar ratio of AlCl to EtNHCl (N) from 1.3 to 1.95 by stationary electrolysis and electrochemical impedance spectroscopy.

Correction: Filonova, E.; Pikalova, E. Overview of Approaches to Increase the Electrochemical Activity of Conventional Perovskite Air Electrodes. 2023, , 4967.

In the original publication [...

Determination of Kinetic Parameters and Identification of the Rate-Determining Steps in the Oxygen Exchange Process for LaNiFeO.

The mixed ionic and electronic oxide LaNiFeO (LNF) is a promising ceramic cathode material for solid oxide fuel cells. Since the reaction rate of oxygen interaction with the cathode material is extremely important, the present work considers the oxygen exchange mechanism between O and LNF oxide. The kinetic dependence of the oxygen/oxide interaction has been determined by two isotopic methods using O-labelled oxygen.

Recent Strategies for Lithium-Ion Conductivity Improvement in LiLaZrO Solid Electrolytes.

The development of solid electrolytes with high conductivity is one of the key factors in the creation of new power-generation sources. Lithium-ion solid electrolytes based on LiLaZrO (LLZ) with a garnet structure are in great demand for all-solid-state battery production. LiLaZrO has two structural modifications: tetragonal () and cubic ().

Design of Mixed Ionic-Electronic Materials for Permselective Membranes and Solid Oxide Fuel Cells Based on Their Oxygen and Hydrogen Mobility.

Oxygen and hydrogen mobility are among the important characteristics for the operation of solid oxide fuel cells, permselective membranes and many other electrochemical devices. This, along with other characteristics, enables a high-power density in solid oxide fuel cells due to reducing the electrolyte resistance and enabling the electrode processes to not be limited by the electrode-electrolyte-gas phase triple-phase boundary, as well as providing high oxygen or hydrogen permeation fluxes for membranes due to a high ambipolar conductivity. This work focuses on the oxygen and hydrogen diffusion of mixed ionic (oxide ionic or/and protonic)-electronic conducting materials for these devices, and its role in their performance.

Overview of Approaches to Increase the Electrochemical Activity of Conventional Perovskite Air Electrodes.

The progressive research trends in the development of low-cost, commercially competitive solid oxide fuel cells with reduced operating temperatures are closely linked to the search for new functional materials as well as technologies to improve the properties of established materials traditionally used in high-temperature devices. Significant efforts are being made to improve air electrodes, which significantly contribute to the degradation of cell performance due to low oxygen reduction reaction kinetics at reduced temperatures. The present review summarizes the basic information on the methods to improve the electrochemical performance of conventional air electrodes with perovskite structure, such as lanthanum strontium manganite (LSM) and lanthanum strontium cobaltite ferrite (LSCF), to make them suitable for application in second generation electrochemical cells operating at medium and low temperatures.

Effect of Lu-Doping on Electrical Properties of Strontium Zirconate.

SrZrO-based perovskites are promising proton-conducting membranes for use in fuel and electrolysis cells, sensors, hydrogen separators, etc., because they combine good proton conductivity with excellent chemical stability. In the present research, the effect of Lu-doping on microstructure, phase composition, and electrical conductivity of SrZrLuxO (x = 0-0.

Sintering Aid Strategy for Promoting Oxygen Reduction Reaction on High-Performance Double-Layer LaNiFeO Composite Electrode for Devices Based on Solid-State Membranes.

Strontium and cobalt-free LaNiFeO is considered one of the most promising electrodes for solid-state electrochemical devices. LaNiFeO has high electrical conductivity, a suitable thermal expansion coefficient, satisfactory tolerance to chromium poisoning, and chemical compatibility with zirconia-based electrolytes. The disadvantage of LaNiFeO is its low oxygen-ion conductivity.

Highly Conductive Fe-Doped (La,Sr)(Ga,Mg)O Solid-State Membranes for Electrochemical Application.

Membranes based on complex solid oxides with oxygen-ionic conductivity are widely used in high-temperature electrochemical devices such as fuel cells, electrolyzers, sensors, gas purifiers, etc. The performance of these devices depends on the oxygen-ionic conductivity value of the membrane. Highly conductive complex oxides with the overall composition of (La,Sr)(Ga,Mg)O have regained the attention of researchers in recent years due to the progress in the development of electrochemical devices with symmetrical electrodes.

Performance Enhancement of CeSmO-Supported SOFC by Electrophoretic Formation of Modifying BaCeSmO and CeSmPrO Layers.

The strategy to increase the performance of the single solid oxide fuel cell (SOFC) with a supporting membrane of CeSmO (SDC) electrolyte has been implemented in this study by introducing a thin anode barrier layer of the BaCeSmO + 1 wt% CuO (BCS-CuO) electrolyte and, additionally, a modifying layer of a CeSmPrO (PSDC) electrolyte. The method of electrophoretic deposition (EPD) is used to form thin electrolyte layers on a dense supporting membrane. The electrical conductivity of the SDC substrate surface is achieved by the synthesis of a conductive polypyrrole sublayer.

Electrophoretic Deposition and Characterization of Thin-Film Membranes LiLaZrO.

In the presented study, films from tetragonal LiLaZrO were obtained by electrophoretic deposition (EPD) for the first time. To obtain a continuous and homogeneous coating on Ni and Ti substrates, iodine was added to the LiLaZrO suspension. The EPD regime was developed to carry out the stable process of deposition.