: A High-Throughput Application to Quickly Sample Stable Site Arrangements for Ionic Solid Solutions.

Data-driven materials design of ionic solid solutions often requires sampling (meta)stable site arrangements among the massive number of possibilities, which has been hampered by the lack of relevant methods. Herein, we develop a quick high-throughput sampling application for site arrangements of ionic solid solutions. Given the Ewald Coulombic energies for an initial site arrangement, updates the modified parts of the energy with varying sites only, which can be exhaustively estimated by using massively parallel processing.

First-Principles Study of Microscopic Electrochemistry at the LiCoO Cathode/LiNbO Coating/β-LiPS Solid Electrolyte Interfaces in an All-Solid-State Battery.

High interfacial resistance between electrode and solid electrolyte (SE) is one of the major challenges for the commercial application of all-solid-state batteries (ASSBs), and coating at the interface is an effective way for decreasing the resistance. However, microscopic electrochemistry especially for the electrochemical potential and the distribution of Li at the interface has not been well established yet, impeding the in-depth understanding of interfacial Li transport. Herein, we have introduced a potential energy profile for Li, η, and demonstrated that the interfacial η can be evaluated from the calculated interfacial Li vacancy formation energy or the bulk vacancy formation energy and the interface band alignment.

Electron and Ion Transfer across Interfaces of the NASICON-Type LATP Solid Electrolyte with Electrodes in All-Solid-State Batteries: A Density Functional Theory Study via an Explicit Interface Model.

NASICON-type oxide LiAlTi(PO) (LATP) is expected to be a promising solid electrolyte (SE) for all-solid-state batteries (ASSBs) owing to its high ion conductivity and chemical stability. However, its interface properties with electrodes on the atomic scale remain unclear, but it is crucial for rational control of the ASSBs performance. Herein, we focused on the LATP SE with = 0.

Surface-Dependent Stability of the Interface between Garnet LiLaZrO and the Li Metal in the All-Solid-State Battery from First-Principles Calculations.

The garnet-type LiLaZrO (LLZO) solid electrolyte is of particular interest because of its good chemical stability under atmospheric condition, suitable for practical all-solid-state batteries (ASSBs). However, recent works observed electrochemical instability at the LLZO/Li interfaces. Herein, we have revealed the origin of the instability by performing a comprehensive first-principles investigation with a high-throughput interface structure search scheme, based on the density functional theory framework.

A general representation scheme for crystalline solids based on Voronoi-tessellation real feature values and atomic property data.

Increasing attention has been paid to materials informatics approaches that promise efficient and fast discovery and optimization of functional inorganic materials. Technical breakthrough is urgently requested to advance this field and efforts have been made in the development of materials descriptors to encode or represent characteristics of crystalline solids, such as chemical composition, crystal structure, electronic structure, etc. We propose a general representation scheme for crystalline solids that lifts restrictions on atom ordering, cell periodicity, and system cell size based on structural descriptors of directly binned Voronoi-tessellation real feature values and atomic/chemical descriptors based on the electronegativity of elements in the crystal.

Bayesian-Driven First-Principles Calculations for Accelerating Exploration of Fast Ion Conductors for Rechargeable Battery Application.

Safe and robust batteries are urgently requested today for power sources of electric vehicles. Thus, a growing interest has been noted for fabricating those with solid electrolytes. Materials search by density functional theory (DFT) methods offers great promise for finding new solid electrolytes but the evaluation is known to be computationally expensive, particularly on ion migration property.

Informatics-Aided Density Functional Theory Study on the Li Ion Transport of Tavorite-Type LiMTO4F (M(3+)-T(5+), M(2+)-T(6+)).

The ongoing search for fast Li-ion conducting solid electrolytes has driven the deployment surge on density functional theory (DFT) computation and materials informatics for exploring novel chemistries before actual experimental testing. Existing structure prototypes can now be readily evaluated beforehand not only to map out trends on target properties or for candidate composition selection but also for gaining insights on structure-property relationships. Recently, the tavorite structure has been determined to be capable of a fast Li ion insertion rate for battery cathode applications.

Global minimum structure search in Li(x)CoO2 composition using a hybrid evolutionary algorithm.

The global minimum structures for Li(x)CoO(2) compositions where 0 ≤ x ≤ 1 were probed by using a hybrid evolutionary algorithm with an underlying ab initio structural relaxation scheme. The method successfully predicted experimentally observed variants of layered configurations at various degrees of lithiation and the spinel (Fd3[combining macron]m) phase at x = 1/2. New low-energy non-layered host structures at x < 1/2 were also revealed.

Synthesis and characterization of polyhedral Pt nanoparticles: their catalytic property, surface attachment, self-aggregation and assembly.

In this paper, we presented the preparation procedure of Pt nanoparticles with the well-controlled polyhedral morphology and size by a modified polyol method using AgNO(3) in accordance with the reduction of H(2)PtCl(6) in EG at high temperature around 160°C. The methods of UV-vis spectroscopy, X-ray diffraction (XRD), transmission electron microscopy (TEM), and high resolution (HR) TEM measurements were used to characterize their surface morphology, size, and crystal structure. We have observed that the polyhedral Pt nanoparticles of sharp edges and corners were produced in the preferential homogenous growth as well as the formation of porous and large Pt particles by self-aggregation and assembly originating from as-prepared polyhedral Pt nanoparticles.

Synthesis of Porous Single-Crystalline Platinum Nanocubes Composed of Nanoparticles.

Single-crystalline platinum nanocubes with porous morphology were synthesized for the first time by using ethylene glycol, HCl, and polyvinylpyrrolidone as the reducing agents of H2PtCl6. The morphology and size distribution of the Pt particles formed were studied with a high-resolution transmission electron microscope and selected-area electron diffraction pattern. By controlling the material concentrations and reaction temperature and period, Pt single crystals about 5 nm in size were formed in the first stage of the reduction process that had {100} facets, which were stacked one on top of the other, forming porous nanocubes 20-80 nm in length.