Zeolite-geopolymer hybrid materials have been formed when kaolin was used as a starting material. Their characteristics are of interest because they can wide pore size distribution with micro- and meso-pores due to the zeolite geopolymer, respectively. In this study, bulk were fabricated using four kinds kaolinitic clays (a halloysite three kaolinite). The first calcined at 700 °C for 3 h transform into amorphous aluminosilicate phases. Alkali-activation treatment metakaolin yielded...

Solid electrolytes possessing sufficient ionic conductivity and electrochemical stability are urgently needed for the fabrication of all-solid-state Li-ion batteries (LIBs). In this study, we focus on a solid-state oxide electrolyte LiZr2(PO4)3 (LZP), which has NASICON structure electrochemically stable Zr4+ ions. Using density functional theory (DFT) to calculate window LZP, find that it is unstable against Li metal, in accordance with our experimental results. The transport investigated...

Dense solid electrolytes in all-solid-state Li batteries are expected to suppress dendrite phenomena that prevent the application of high-energy-density metal electrodes. However, voids and cracks sintered still permit short-circuiting due dendrites. This study aimed investigate with high formability which green compacts can Li+ ion migration energies, bulk moduli, energies above hull were comprehensively investigated using first-principles classical force field calculations as indicators...

Experimental Bayesian optimization for Li ion conductivity in NASICON-type LiZr₂(PO₄)₃.

Inexpensive and safe energy-storage batteries with high energy densities are in demand (e.g., for electric vehicles grid-level renewable storage). This study focused on using NaFeCl4, comprising ubiquitous elements, as an electrode material all-solid-state sodium-ion batteries. Monoclinic expected to be the most resource-attractive Fe redox material, is also thermodynamically stable. The Fe2+/3+ reaction of monoclinic NaFeCl4 has a higher potential (3.45 V vs. Na/Na+) than conventional oxide...

Garnet-type Li7La3Zr2O12 has attracted attention as a promising candidate for solid electrolytes in all-solid-state lithium ion metal batteries because it exhibits high Li conductivity and is inert the presence of metallic Li. However, this material known to react with water carbon dioxide gas, even under ambient conditions, which can cause degradation, such decrease ionic conductivity. In study, reaction rate carbonation processes both humid dry conditions was evaluated using thermal...

Shear modulus G is a useful screening index and design guideline for high deformability, including dense pellets and/or negligible particle grain boundary in compressed pellets, which are especially required all-solid-state batteries.

Materials with high formability and Li‐ion diffusivity are desired to realize safe bulk‐type all‐solid‐state batteries energy density. Spinel‐type Li 2 FeCl 4 , which is expected as a Li‐ion‐conductive electrode, adopts the high‐temperature cubic phase (space group: Fd‐3m ) by mechanochemical synthesis method. The powder‐compressed pellet shows relative density of 92% large neck formation between particles. An analysis distribution relaxation times from AC impedance results indicates that...

The optimal sintering conditions for LiZr 2 (PO 4 ) 3 , a NASICON-type solid electrolyte with high conductivity, were explored. It was also found that these optimum could be efficiently discovered by using Bayesian optimisation.

All-solid-state batteries are increasingly examined to improve the safety of lithium-ion batteries. Considerable efforts being made develop solid electrolyte materials with high ionic conductivity realize such Recently, informatics (MI), which uses machine learning quantify relationships between descriptors that represent composition, structure, and properties materials, has been utilized. However, MI primarily focused on evaluating correlations descriptors, few examples analyzing...

Abstract Anion redox reactions can considerably enhance battery capacity; however, they face challenges, such as phase separation and slow kinetics due to large structural changes. In crystalline oxide materials, of the anionic component is governed by positional relationship between energy levels orbitals unoccupied constituent transition metals. However, in addition these elemental parameters, constraints are important for materials. Previously, we reported that anion Na 3 FeS be improved...

The decomposition of garnet Li₇La₃Zr₂O₁₂ during the charge process can proceed <italic>via</italic> a reaction with carbon additive in solid-state cell.

The hard and soft acid–base (HSAB) based-material design is instructive for electrode/electrolyte material combinations, which enables high-voltage operation in all-solid-state Li-ion secondary batteries.

Because the electrical properties, sensitivity (B constant), and resistance of thermistors must be fine-tuned according to environment in which they are used, complex multicomponent transition metal oxides often used ensure degree freedom B constants parameters. However, precise control properties is generally difficult, owing changes crystalline phases with composition. In this study, we focused on quaternary Mn–Co–Ni oxides, performed exhaustive sintered body preparation by dividing entire...

Tailoring grain boundary resistivity in LiTa 2 PO 8 for improved ionic conductivity, offering insights into enhancing the performance of oxide solid electrolytes safer all-solid-state batteries.

Currently, NASICON-type LiZr2(PO4)3 (LZP)-related materials are attracting attention as solid electrolytes. There experimental reports that Li-ion conductivity can be improved by doping a small amount of Ca or Y into stoichiometric LZP. In previous studies, with only one element having narrow search space has been attempted, and thus, further improvement the is conceivable using multi-element doping. When because becomes enormous, it necessary to evaluate low-cost method. Here, force-field...

LixLa(1–x)/3NbO3 (LLNO) is an A-site-deficient perovskite material that has a larger unit cell volume, lower La3+ concentration, and higher intrinsic vacancy concentration than (LixLa(2–x)/3TiO3), which known to be one of the fastest Li-ion conductive oxides. These advantages make LLNO potential oxide-based solid electrolyte candidate for all-solid-state batteries. The A-site B-site elements in this perovskite-type can substituted by ions with various charges radii wide range ways form...

Na superionic conductor-type LiZr2(PO4)3 (LZP)-related materials are considered promising solid electrolytes that can assist in realizing rechargeable all-solid-state Li-ion batteries with high conductivity and electrochemical stability. However, the grain boundary (GB) resistance considerably reduces total of sintered polycrystalline body, which is observed LZP several other conductive oxides. In this regard, rational design solid–solid interfaces known to improve ionic conductivity....

Abstract The realization of high‐energy‐density all‐solid‐state Li‐ion batteries requires materials exhibiting both high conductivity and deformability, as exemplified by Li 3 MCl 6 ‐type chlorides. Herein, we optimized the classical force‐field (FF) parameters for 36 Li‐ Cl‐containing compounds to reproduce results high‐precision first‐principles calculations performed rapid FF molecular dynamics (MD) determine their conductivities. In addition, shear moduli were evaluated used a...

Sodium ion batteries meet the demand for large-scale energy storage, such as in electric vehicles, due to material abundance of sodium. In this report, nanotube-type Na2V3O7 is proposed a cathode because its fast sodium diffusivity, an important requirement batteries, through investigation ~4300 candidates via high-throughput computation. High-rate performance was confirmed, showing ~65% capacity retention at current density 10C room temperature, despite large particle size >5 μm. A good...