Polyanionic electrode materials offer an attractive combination of safety benefits and tunable redox potentials. Thus far, phosphate-based phases have drawn the most interest with a subsequent surge activity focused on newly discovered family fluorosulfate phases. Here, we report preparation new potassium-based fluorosulfate, KFeSO4F, which, removal K, leads to polymorph FeSO4F crystallizing in high-temperature structure KTiOPO4. This phase which contains large, empty channels, is capable...

Abstract Efficient organic Li‐ion batteries require air‐stable lithiated structures that can reversibly deintercalate Li at sufficiently high potentials. To date, most of the cathode materials reported in literature are typically synthesized their fully oxidized form, which restricts operating potential such and requires use an anode material its state. Reduced forms quinonic could represent examples organic‐based cathodes + potentials higher than 3 V thanks to substituent effects. Having...

Photochromism is a phenomenon describing the irradiation-induced reversible transformation of chemical compound's colour between two states (dubbed as switch). This review makes an up-to-date account inorganic photochromic compounds. In first part, we summarise mechanisms involving transition metal oxides, with emphasis on canonical WO3 large-bandgap semiconductor. second discuss potential contribution rare earth elements to widening colourimetric contrasts in absorption, well method...

Abstract Lithium‐ion batteries (LIBs) have triggered the transition from internal combustion engine cars to electric vehicles, and are also making inroads into grid storage sector, but future quantity of necessary poses several challenges in terms raw material availability sustainability. For this reason, many alternative chemistries being proposed, such as substituting lithium with other more abundant elements, like sodium, or shifting inorganic organic‐based active materials, all which...

The uptake of oxygen ions into the La2NiO4 host matrix was investigated by electronic structure calculations within density functional theory (DFT). For La2NiO4.125, considered in a tetragonal simulation supercell, tilting phenomenon occurs, alternating one NiO2 plane on two along [100] and [010] directions parent I4/mmm lattice. Beyond structural considerations, DFT are used conjunction with topological analysis electron to determine, at atomic scale, intrinsic features governing ionic...

A theoretical study of the lithium intercalated LiMSO4F and deintercalated MSO4F systems, where M = Fe, Co Ni has been performed within framework density functional theory. Beyond predictions structural evolution average voltages versus a electrode, we have applied partial states Bader's topological analysis electron to deintercalation. Upon extraction, charge rearrangement occurs for nickel between different d-orbitals, but with little net positive gain, while cobalt iron atoms end up clear...

Dual-ion organic batteries are attracting much more attention because of the need to replace critical materials (Ni, Co, and V). Because its particular mechanism, this battery technology has several advantages but is still limited in terms output voltage energy density. Here we present evaluation p-type positive molecular based on thianthrene their use build a high-performance, all-organic battery. Thanks substitution 2,7-position with donating or withdrawing group, electrochemical...

ZnO/MoO3 powder mixture exhibits a huge photochromic effect in comparison with the corresponding single oxides. The coloring efficiency of such combined material after UV-light irradiation was studied terms intensity, kinetics, and ratio. Additionally, incidence pretreatment step ZnO MoO3 powders under different atmospheres (air, Ar or Ar/H2 flow) analyzed. discovered herein interpreted as creation "self-closed Schottky barrier" at solid/solid interfaces between two oxides, associated full...

Abstract The critical role of the ionic conductivity properties materials in development Intermediate Temperature Solid Oxide Fuel Cell (IT‐SOFC) technology has been emphasized over past decade. However, from a fundamental point view, little is known physicochemical parameters influencing diffusion these conductors. We attempted, through Density Functional Theory investigation, to develop new approach for an oxygen study solids at atomic scale. This methodology relies on evaluation and...

One of the key objectives in developing solid oxide fuel cells and oxygen membranes is improvement ionic conductivity electrolyte materials. Optimization such materials relies on understanding oxygen−ion diffusion mechanisms at atomic scale. Getting a clear physical−chemical picture thus prerequisite to make an educated guess best choices dopant. We highlight this work some most salient recent advances point defects ion studies obtained from atomic-scale simulations performed framework...

In the search for low-polluting electrode materials batteries, use of redox-active organic compounds represents a promising alternative to conventional metal-based systems. this article we report combined experimental and theoretical study tetramethoxy-p-benzoquinone (TMQ). carbonate-based electrolytes, electrochemical behaviour compound is characterized by reversible insertion process located at approximately 2.85 V vs. Li+/Li0. This relatively high potential reactivity, coupled with our...

The stacking parameters, lattice constants, and bond lengths of solvent-free dilithium squarate (Li2C4O4) crystals were investigated using density functional theory with without dispersion corrections. shortcoming the GGA (PBE) calculation respect to dispersive forces appears in form an overestimation unit cell volume up 5.8%. original Grimme method for corrections has been tested together modified versions this scheme by changing damping function. One dispersion-corrected DFT schemes,...

New concepts to design innovating and top-performing redox-active organic molecules based electrodes should push forward promote an eco-friendly alternative classical Li-ion batteries. In this promising research area, density functional theory calculations lend support experiments through the prediction of redox voltage give promise rationalize trends, thus providing a general approach for engineering advanced materials. study in which we analysed spin density/net atomic charges distribution...

Introduction. Only few cases of robotic latissimus dorsi flap reconstruction (RLDFR) have been reported in indication for breast cancer (BC). We report our experience combined nipple-sparing mastectomy (R-NSM) and RLDFR, analyze technique, indications, reproducibility. Methods. All patients with R-NSM RLDFR from November 2016 to August 2, 2018, were analyzed, technics described. Complication rate Clavien-Dindo grading postoperative hospitalization length (days) are reported. Results....

Herein we would like to highlight the impact of material microstructure on electrochemical performances dilithium benzoquinone dioximate (Li2-BQDO) and its oxidized self-polymerized version (PNND), a promising electroactive for energy storage application. Li2-BQDO showed reversible exchange two lithium ions at high redox potential (3.0 V vs Li+/Li), acting as lithiated organic positive electrode lithium-ions batteries. After preliminary computational study, performance form , which...

Energy stabilization of atomic groups and spin density population estimates unearth key parameters governing voltage tunability (>2 V) in bridged quinoid-like systems.

By calling on modelling approaches we have performed a comparative study the redox properties of various naphtho-, biphenyl- and biphenylene-quinone isomers. These different compounds exhibit as whole potential range between 2.09 2.90 V vs. Li+/Li. A specific methodology was used to decrypt interplay among isomerism, aromaticity antiaromaticity modifications stabilization/destabilization effects due other molecular components this key electrochemical feature for electrode materials...

Density functional theory (DFT) calculations within the generalized gradient approximation (GGA) were performed to study phase transitions in lithium orthosalts Li3XO4 (X = P, As, V). The equilibrium crystal structure parameters and total energies of polymorphs calculated for β- γ-phases. relative lattice stabilities two examined light various peculiarities at atomic scale. β-polymorph was systematically found be most stable one, agreeing well with experimental results. Using an all electron...

The principal objective of this paper is to show that we developed an experimental setup and a dissolution-passivation monitoring technique for use in super critical water oxidation (SCWO) conditions MPa). barrier technology development the corrosion reactor materials. High rates were experienced industrial plants. A major goal develop effective tools determine control electrochemical parameters. Until now, data concerning metallic materials submitted aqueous solutions at pressures...

Extracting─from the vast space of organic compounds─the best electrode candidates for achieving energy material breakthrough requires identification microscopic causes and origins various macroscopic features, including notably electrochemical conduction properties. As a first guess their capabilities, molecular DFT calculations quantum theory atoms in molecules (QTAIM)-derived indicators were applied to explore family pyrano[3,2-b]pyran-2,6-dione (PPD, i.e., A0) compounds, expanded A0 fused...

Following our first experimental and computational study of the room temperature (RT) form tetrahydrated 3,6-dihydroxy-2,5-dimethoxy-p-benzoquinone dilithium salt (Li2DHDMQ·4H2O), we have researched occurrence hydrogen ordering in a new polymorph at lower temperature. The polymorphism for Li2DHDMQ·4H2O phase employs both (single crystal X-ray diffraction) theoretical approaches. While clues disorder over one bridging water molecule were observed RT (β form), fully ordered model within...

MoO₃/ZnO mixtures obtained using polyol synthesis exhibit an enhanced photochromism.