Li-ion batteries are the most wide-spread electrochemical energy storage systems. Cathode materials are a major focus because they are considered the limiting element of overall battery performance. Li-rich layered oxides are among the actively investigated cathode materials designated for using in Li-ion batteries of new generation and approaching to the imposed high requirements of high energy and power densities. However, the inherent complexity of their structure resulting in the well-known problems with the structural stability has hindered the widespread use of Li-rich layered oxides as the cathode materials. In this study, we have used machine learning (ML) methods to obtain the models able to predict the electrochemical and structural characteristics of these materials. The data from XPS and XRD spectra were used as the additional descriptors to evaluate the target functional characteristics: initial discharge capacity, coulombic efficiency and capacity fade. One of the capacities of ML to impute the missing data were exploited to solve the problem of incomplete experimental data. The obtained models have shown the reasonable predictive performance. The analysis of the experimental data and the results of modeling have feed to further considerations concerning the complexity of the multifold processes that determine the target functional characteristics of these materials.

All-solid-state batteries (ASSBs) are the important attributes of the forthcoming technologies for electrochemical energy storage. A key element of ASSBs is the solid electrolyte materials. Garnets are considered promising candidates for solid electrolytes of ASSBs due to their chemical stability with Li metal anodes, reasonable kinetic characteristics (σLi∼ 10−3–10−4 S · cm−1) and a wide electrochemical window. This study is aimed at the analysis of the experimental data available for garnet thin films, examining the ionic conductivity through the film/substrate lattice mismatch, the elastic properties and the difference in the thermal expansion characteristics of the film and the substrate, the deposition temperature of the film, and the melting point and the dielectric constant of the substrate. Based on the results of this analysis and by introducing the corresponding characteristics involved as the descriptors, the quantitative models for predicting the ionic conductivity values were developed. Some important characteristic features for ion transport in garnet films, which are primarily concerned with the film/substrate misfit, elastic properties, deposition temperature, cation segregation and the space charge effects, are discussed.

All-solid-state batteries (ASSBs) are one of the most forthcoming elements of the electrochemical energy systems of new generation. One of the most attractive perspectives of using all-solid-state batteries as the platform for energy storage is the increased safety, energy density and possible device miniaturization. During the last decades the intensive research of the solid state electrolyte materials has been observed. Among the most investigated and attractive candidates for Li-ion batteries one can distinguish the garnet-structured solid electrolytes, NASICONs, LGPS, amorphous LiPON electrolytes and argyrodites. Despite the ever-growing interest to ASSB technologies there is a room in their chemistry to be explored, particularly, concerning the aspects of the defects, lattice dynamics, strain, grain-boundaries and facet-engineering. The aim of this study is to investigate the impact of composition, grain boundaries and the synthesis on the Li-ion conductivity and activation energy values in garnet-structured solid electrolytes based on the experimental data and the results of machine learning analysis.

Lithium-rich oxides with different compositions are synthesized by coprecipitation method and tested as cathode materials for lithium-ion batteries (LIBs).The paper presents research into the degradation processes: capacity and voltage fade during cycling life.The lithium mobility is known to make one of the major contributions to LIBs lifetime.Therefore, galvanostatic intermittent titration (GITT) is provided to estimate lithium-ion diffusion coefficients (DLi+).We also calculate ohmic and polarization resistance values.There is shown the influence of the structural transformation of lithium-rich oxides on their kinetic parameters.We make an assumption about the optimal composition of such cathode materials for good electrochemical properties.

Lithium-ion batteries (LIBs) are the objects of active research and attract interest as important elements of near-term energy storage technologies. The ever-growing requirements for cathode materials of next-generation LIBs impel the need to screen the materials with high energy and power densities, cycling stability, rate capability, safety and compatibility with other battery elements. This study is focused on Li-rich layered oxide cathode materials as the materials candidates that are characterized by high energy density and large capacity and are therefore attractive as the potential solution for next-generation LIBs whereas moderate structural stability hinders their commercialization. Machine learning-assisted analysis of the collected experimental data has been performed for assessing the contribution of lattice doping, composition of compounds, the method and details of synthesis in the electrochemical characteristics. The possibility to relate parameters with the formation of a certain structure type (composite or solid solution), conceivable phase transformations and space charge layer formation are discussed. From this analysis, the features most probably amenable for electrochemical characteristics enhancement are distinguished and the focus area for further research is defined.

Li-rich oxides of different phase compositions xLi(2)MnO(3)center dot(1-x)LiMO2 are synthesized by coprecipitation of mixed transition metal carbonates followed by solid-state reaction with lithium hydroxide. X-ray powder diffraction, scanning electron microscopy, and magnetic studies are used to characterize the pristine structure of the oxides with different compositions. The materials are tested as positive electrode in lithium half-cells. Galvanostatic charge-discharge measurements are performed at different current densities. The lithium-ion diffusion coefficients (DLi+) are estimated from the cyclic voltammetry experiments and found to reach maximum values for composition at x=0.35 having the best electrochemical characteristics.

Composites based on electrochemically active components, LiFePO 4 , LiMn 2 O 4 and LiNi 0.82 Co 0.18 O 2 , for the use as cathode materials for lithium-ion batteries were synthesized using ultrasonic treatment. The effects of the sonication mode (series LiFePO 4 –LiMn 2 O 4 ) and component ratio (series LiFePO 4 –LiNi 0.82 Co 0.18 O 2 ) on the electrochemical performance of the resulting composites were studied. The obtained composites were examined by scanning electron microscopy and powder X-ray diffraction and tested in coin-type cells with lithium anode. Positive electrodes based on the obtained composites showed enhanced electrochemical performance.

Lithium-rich transition metal complex oxides of the general composition x Li 2 MnO 3 • •(1– x )LiMO 2 (M = Mn a Ni b Co c , a + b + c = 1) were synthesized by coprecipitation and modified Pechini method. The influence of the oxide phase composition on their electrochemical performance as cathode materials was studied in lithium half-cells. Effects of the synthetic approach and synthesis conditions on the morphology and electrochemical characteristics of the materials obtained were considered. The composition 0.35Li 2 MnO 3 • •0.65LiMn 1/3 Ni 1/3 Co 1/3 O 2 demonstrates the highest discharge capacity retention during cycling. The samples with discharge capacity of 290 mA h g –1 were obtained.

Li-rich layered oxides Li 1.2 Mn 0.54 Ni 0.13 Co 0.13 O 2 were synthesized by modified Pechini method using various compositions of the reaction mixture. Difference in the electrochemical performance of cathodes on their basis is explained by different morphology and microstructure of the materials. The porous hierarchical structure favors a better electrochemical performance. The presence of defects, including crystal twins, in the samples is considered to be a major reason that leads to their poor cyclability and rate capability.

In this work, we consider influence of synthesis procedures, applying coatings, and formation of core-shell structures on the electrochemical performance of Ni-rich and Li-rich oxides. Li-rich Li1.2Mn0.54Ni0.13Co0.13O2 cathode materials synthesized by different synthesis procedures exhibit different electrochemical behavior, especially those obtained by sol-gel combustion method. The TEM findings reveal the presence of monoclinic and trigonal phases in the Li-rich materials synthesized. TEM/ED/EDX microanalysis shows that the C2/m monoclinic phase appears to have a variable composition Li-2[M]O-3, where [M] = (Mn, Ni, Co). Whence, on the basis of monoclinic phase we can observe a restricted solid solution with 4 h-Wyckoff Mn-cation positions potentially being occupied by the mixture of three 3d-metal cations [M] = (Mn, Ni, Co). The cyclability of Li-rich oxides is improved by thin alumina films deposited by ALD directly on porous electrodes. The better capacity retention of modified electrodes is explained by suppressing reactions with electrolyte accompanied by growth of SEI film on cathode. The core-shell structures with Ni-rich core and gradient shell enriched with Mn were obtained by coprecipitation and applying the shell material onto LiNi0.8Co0.15Al0.05O2 as received. These structures show better cyclability and rate capability in the extended voltage range of 2.5-4.4 V than the core materials.

Layered Li-rich transition metal oxides are considered among the most promising cathode materials for high energy density lithium-ion batteries. It was studied how the method and conditions of synthesis of Li-rich oxides Li1.2Mn0.54Ni0.13Co0.13O2 affect their electrochemical properties. Coprecipitation methods and modified Pechini process were used. It was shown that it is necessary to carefully choose the synthesis conditions when using the modified Pechini method because of their significant effect on the morphology of Li-rich oxides. Samples were obtained with high electrochemical characteristics: capacity discharge of 260–270 mAh/g (16 mA/g) and 60–70 mAh/g (988 mA/g) within the voltage range of 2.5–4.8 V.

In the last decades, extensive research has been undertaken to find solid electrolytes that might increase the power and safety of promising electrochemical devices such as lithium batteries, supercapacitors, and solid oxide fuel cells. It is mainly based on the screening of advanced functional suprastructures and developing special synthesis procedures to obtain nanosized materials, allowing one to increase ionic conductivity. That's why special attention is paid to composite solid electrolytes. In this work we use the accumulated knowledge on the physical chemistry of metals and alloys to describe the amorphization effects. It is known that amorphization at the interphase boundaries (interfaces) and grain boundaries noticeably increases (sometimes by orders of magnitude) the ionic transfer rate and, therefore, affects the functional properties of nanostructured composite solid electrolytes. In the theoretical model proposed, we have attempted to elucidate the reasons, inducing the amorphization effects which are observed upon the crystallization of inorganic eutectics and composite formation. We have especially used the approximation of rigid discs, considered, unit-cell volumes. In the context of the theory, describing the amorphization as an excess molar volume arising upon the crystallization of metals and alloys, we have established that the degree of amorphization depends not only on the synthesis conditions, but also on the incommensurability of crystal unit cells in the components. The findings can be useful in the elaboration of novel inorganic materials for various applications.

The organic electrolytes of most current commercial rechargeable Li-ion batteries (LiBs) are flammable, toxic, and have limited electrochemical energy windows. All-solid-state battery technology promises improved safety, cycling performance, electrochemical stability, and possibility of device miniaturization and enables a number of breakthrough technologies towards the development of new high power and energy density microbatteries for electronics with low processing cost, solid oxide fuel cells, electrochromic devices, etc. Currently, rational materials design is attracting significant attention, which has resulted in a strong demand for methodologies that can accelerate the design of materials with tailored properties; cheminformatics can be considered as an efficient tool in this respect. This study was focused on several aspects: (i) identification of the parameters responsible for high Li-ion conductivity in garnet structured oxides; (ii) development of quantitative models to elucidate composition-structure-Li ionic conductivity relationships, taking into account the experimental details of sample preparation; (iii) circumscription of the materials space of solid garnet-type electrolytes, which is attractive for virtual screening. Several candidate compounds have been recommended for synthesis as potential solid state electrolyte materials.

This presentation will describe how structural biology, molecular pharmacology, and medicinal chemistry studies can be combined with molecular modeling and chemoinformatics analyses for a more accurate description and prediction of structural determinants of protein-ligand binding, functional activity, and selectivity.The challenges and possibilities of structural chemogenomics studies will be discussed, including the integration of large volumes of heterogeneous pharmacological and chemical data for different protein targets and the development of structure-based virtual screening and computer-aided drug design approaches to discover novel small molecule ligands with well defined functional activity and protein selectivity profiles.The potential of molecular dynamics simulation methods to complement hybrid structural biology studies will be demonstrated for the investigation the mechanisms of conformational selection and protein-ligand binding kinetics.In the final part of the presentation structural protein-ligand interaction databases will be described that link structure-based protein-ligand interaction maps to protein ligand topology and can be used as structural chemogenomics tools to navigate medicinal chemistry space.

This paper examines the possibilities of using nanoionics principles in developing the technology of novel materials for electrochemical power generation. We analyze data on ceramic membranes with increased oxygen or lithium ion conductivity for cathodes of lithium ion batteries and components of solid oxide fuel cells. It is shown that, to improve the power characteristics of such electrochemical devices, use can be made of completely amorphous nanocomposites produced using synthetic techniques that take into account controlled incommensurability of the structures of interacting components. We assess the potential advantages of using the concepts of "mixed" and nonautonomous phases forming in eutectic and eutectoid systems obtained using electrochemically active inorganic structures.

The processes of charge transfer and electronic reconstruction at interfaces of inorganic superstructures and composites have not yet been adequately investigated. This review integrates and analyzes the results of theoretical and experimental studies of structural and electronic effects at interfaces of metal oxide or chalcogenide superstructures and composites. Charge transfer and, hence, change in interface properties compared to the properties of substructures are shown to be determined by the preparation method of composites and chemical nature of the superstructures, incommensurability of structural parameters and valence states of the constituent metals. The changes are maximal for nanoheterostructures, and the degree of change is related to electronic conductivity of substructures. The macroscopic properties of the composite materials depend on the amount of interfaces in their bulk.

A method has been proposed for the fabrication of cathode materials for lithium-ion batteries using composites from electrochemically active phases and ultrasonic processing. We have studied the influence of ultrasonic processing medium and intensity on the properties of the materials. The results demonstrate that the composites possess better electrochemical performance than do their constituent components.