Fast evaluation technique for the shear viscosity and ionic conductivity of electrolyte solutions.

With the growing need to obtain ideal materials for various applications, there is an increasing interest in computational methods to rapidly and accurately search for materials. Molecular dynamics simulation is one of the successful methods used to investigate liquid electrolytes with high transport properties applied in lithium-ion batteries. However, further reduction in computational cost is required to find a novel material with the desired properties from a large number of combinations.

Synthesis and Ion-Transport Properties of EuKGeO-, CaFeGeO-, and BaCuGeO-Type Oxide-Ion Conductors.

EuKGeO-, CaFeGeO-, and BaCuGeO-type germanates are synthesized by a conventional solid-state method and characterized to reveal their oxide-ion-conducting properties. Materials of the EuKGeO group exhibit oxide-ion conductivity (e.g.

Mechanism of monolayer to bilayer silicene transformation in CaSi due to fluorine diffusion.

Calcium disilicide (CaSi2) possesses a layered structure composed of alternating monolayers of silicene (MLSi) and calcium. Here the mechanism by which fluorine (F) diffusion into CaSi2 leads to a phase transformation from MLSi to bilayer silicene (BLSi) was investigated. Disorder in intra-layer atomic arrangements and F aggregation were observed using HAADF-STEM in areas of low F concentration.

Lithium-ion attack on yttrium oxide in the presence of copper powder during Li plating in a super-concentrated electrolyte.

Li plating/stripping on Cu and YO (Cu + YO) electrodes was examined in a super-concentrated electrolyte of lithium bis(fluorosulfonyl)amide and methylphenylamino-di(trifluoroethyl) phosphate. In principle, Li ions cannot intercalate into a YO crystal because its intercalation potential obtained from first-principles calculations is -1.02 V Li/Li.

CO oxidation activity of non-reducible oxide-supported mass-selected few-atom Pt single-clusters.

Platinum nanocatalysts play critical roles in CO oxidation, an important catalytic conversion process. As the catalyst size decreases, the influence of the support material on catalysis increases which can alter the chemical states of Pt atoms in contact with the support. Herein, we demonstrate that under-coordinated Pt atoms at the edges of the first cluster layer are rendered cationic by direct contact with the AlO support, which affects the overall CO oxidation activity.

Search for high-capacity oxygen storage materials by materials informatics.

Oxygen storage materials (OSMs), such as pyrochlore type CeO-ZrO (p-CZ), are used as a catalyst support for three-way catalysts in automotive emission control systems. They have oxygen storage capacity (OSC), which is the ability to release and store oxygen reversibly by the fluctuation of cation oxidation states depending on the reducing or oxidizing atmosphere. In this study, we explore high-capacity OSMs by using materials informatics (MI) combining experiments, first-principles calculations, and machine learning (ML).

First-principles prediction of high oxygen-ion conductivity in trilanthanide gallates LnGaO.

We systematically investigated trilanthanide gallates (LnGaO) with the space group 2 as oxygen-ion conductors using first-principles calculations. Six LnGaO (Ln = Nd, Gd, Tb, Ho, Dy, or Er) are both energetically and dynamically stable among 15 LnGaO compounds, which is consistent with previous experimental studies reporting successful syntheses of single phases. LaGaO and LuGaO may be metastable despite a slightly higher energy than those of competing reference states, as phonon calculations predict them to be dynamically stable.

Oxygen conduction mechanism in CaFeGeO garnet-type oxide.

We investigate the oxygen conduction mechanism in a garnet-type oxide, CaFeGeO, for the first time in detail by first-principle calculations. The nudged elastic band results confirm that this oxide has a lower migration barrier energy (0.45 eV) for an oxygen interstitial (O) with the kick-out mechanism than that (0.

Discovery of zirconium dioxides for the design of better oxygen-ion conductors using efficient algorithms beyond data mining.

It is important to find crystal structures with low formation ( ) and migration-barrier ( ) energies for oxygen vacancies for the development of fast oxygen-ion conductors. To identify crystal structures with lower and than those of ground-state ZrO, we first reoptimize the crystal structures of various oxides reported in the database, and then directly construct them using an evolutionary algorithm. For efficient searching, we employ the linearized ridge regression model for using descriptors obtained from density functional theory calculations of the unit cells and apply the predicted as a fitness value in the evolutionary algorithm.

A Universal 3D Voxel Descriptor for Solid-State Material Informatics with Deep Convolutional Neural Networks.

Material informatics (MI) is a promising approach to liberate us from the time-consuming Edisonian (trial and error) process for material discoveries, driven by machine-learning algorithms. Several descriptors, which are encoded material features to feed computers, were proposed in the last few decades. Especially to solid systems, however, their insufficient representations of three dimensionality of field quantities such as electron distributions and local potentials have critically hindered broad and practical successes of the solid-state MI.

On/off switchable electronic conduction in intercalated metal-organic frameworks.

The electrical properties of metal-organic frameworks (MOF) have attracted attention for MOF as electronic materials. We report on/off switchable electronic conduction behavior with thermal responsiveness in intercalated MOF (iMOF) with layered structure, 2,6-naphthalene dicarboxylate dilithium, which was previously reported as a reversible Li-intercalation electrode material. The - response of the intercalated sample, which was prepared using a chemically reductive lithiation agent, exhibits current flow with sufficiently high electronic conductivity, even though it displays insulating characteristics in the pristine state.

Organic dicarboxylate negative electrode materials with remarkably small strain for high-voltage bipolar batteries.

As advanced negative electrodes for powerful and useful high-voltage bipolar batteries, an intercalated metal-organic framework (iMOF), 2,6-naphthalene dicarboxylate dilithium, is described which has an organic-inorganic layered structure of π-stacked naphthalene and tetrahedral LiO4 units. The material shows a reversible two-electron-transfer Li intercalation at a flat potential of 0.8 V with a small polarization.

Hydrogen absorption and desorption by the Li-Al-N-H system.

Lithium hexahydridoaluminate Li(3)AlH(6) and lithium amide LiNH(2) with 1:2 molar ratio were mechanically milled, yielding a Li-Al-N-H system. LiNH(2) destabilized Li(3)AlH(6) during the dehydrogenation process of Li(3)AlH(6), because the dehydrogenation starting temperature of the Li-Al-N-H system was lower than that of Li(3)AlH(6). Temperature-programmed desorption scans of the Li-Al-N-H system indicated that a large amount of hydrogen (6.