Specific heat analyses on optical-phonon-derived uniaxial negative thermal expansion system TrZr (tr = fe and CoNi).

A large uniaxial negative thermal expansion (NTE) along the c-axis has recently been observed in the transition metal (Tr) zirconides TrZr with a tetragonal CuAl-type structure. A recent study on FeZr₂ [M. Xu et al.

Quantifying concentration distributions in redox flow batteries with neutron radiography.

The continued advancement of electrochemical technologies requires an increasingly detailed understanding of the microscopic processes that control their performance, inspiring the development of new multi-modal diagnostic techniques. Here, we introduce a neutron imaging approach to enable the quantification of spatial and temporal variations in species concentrations within an operating redox flow cell. Specifically, we leverage the high attenuation of redox-active organic materials (high hydrogen content) and supporting electrolytes (boron-containing) in solution and perform subtractive neutron imaging of active species and supporting electrolyte.

Controlling a new plasma regime.

Success of the UK's Spherical Tokamak for Energy Production (STEP) programme requires a robust plasma control system. This system has to guide the plasma from initiation to the burning phase, maintain it there, produce the desired fusion power for the desired duration and then terminate the plasma safely. This has to be done in a challenging environment with limited sensors and without overloading plasma-facing components.

Atomically Engineered Encapsulation of SnS Nanoribbons by Single-Walled Carbon Nanotubes for High-Efficiency Lithium Storage.

Rechargeable lithium-ion batteries are integral to contemporary energy storage, yet current anode material systems struggle to meet the increasing demand for extended range capabilities. This work introduces a novel composite anode material composed of one-dimensional 2H-phase tin disulfide (SnS) nanoribbons enclosed within cavities of single-walled carbon nanotubes (SnS@SWCNTs), achieved through precise atomic engineering. Employing aberration-corrected transmission electron microscopy, we precisely elucidated the crystal structure of SnS within the confines of the SWCNTs.

ML-Aided Computational Screening of 2D Materials for Photocatalytic Water Splitting.

The exploration of two-dimensional (2D) materials with exceptional physical and chemical properties is essential for the advancement of solar water splitting technologies. However, the discovery of 2D materials is currently heavily reliant on fragmented studies with limited opportunities for fine-tuning the chemical composition and electronic features of compounds. Starting from the V2DB digital library as a resource of 2D materials, we set up and execute a funnel approach that incorporates multiple screening steps to uncover potential candidates for photocatalytic water splitting.

Towards the 4 V-class n-type organic lithium-ion positive electrode materials: the case of conjugated triflimides and cyanamides.

Organic electrode materials have garnered a great deal of interest owing to their sustainability, cost-efficiency, and design flexibility metrics. Despite numerous endeavors to fine-tune their redox potential, the pool of organic positive electrode materials with a redox potential above 3 V Li/Li, and maintaining air stability in the Li-reservoir configuration remains limited. This study expands the chemical landscape of organic Li-ion positive electrode chemistries towards the 4 V-class through molecular design based on electron density depletion within the redox center the mesomeric effect of electron-withdrawing groups (EWGs).

Electrochemical Activation of Atomic-Layer-Deposited Nickel Oxide for Water Oxidation.

NiO-based electrocatalysts, known for their high activity, stability, and low cost in alkaline media, are recognized as promising candidates for the oxygen evolution reaction (OER). In parallel, atomic layer deposition (ALD) is actively researched for its ability to provide precise control over the synthesis of ultrathin electrocatalytic films, including film thickness, conformality, and chemical composition. This study examines how NiO bulk and surface properties affect the electrocatalytic performance for the OER while focusing on the prolonged electrochemical activation process.

Discovery of lead quinone cathode materials for Li-ion batteries.

Organic cathode materials are attractive candidates for the development of high-performance Li-ion batteries (LIBs). The chemical space of candidate molecules is too vast to be explored solely by experiments; however, it can be systematically explored by a high-throughput computational search that incorporates a spectrum of screening techniques. Here, we present a time- and resource-efficient computational scheme that incorporates machine learning and semi-empirical quantum mechanical methods to study the chemical space of approximately 200 000 quinone-based molecules for use as cathode materials in LIBs.

Promotion of Plasma-Induced Deuterium Uptake in Ruthenium Films by Monolayer-Thick Tin Layers.

Surface impurities can have a significant influence on hydrogen uptake of materials. Examples such as the hydrogen spillover effect demonstrate that even very small surface impurity quantities can lead to order-of-magnitude changes in the total amount of hydrogen taken up by a material. In this work, we report the first experimental demonstration of promoted deuterium uptake in Ru thin films by Sn.

Polymer Vesicles with Integrated Photothermal Responsiveness.

Functionalized polymer vesicles have been proven to be highly promising in biomedical applications due to their good biocompatibility, easy processability, and multifunctional responsive capacities. However, photothermal-responsive polymer vesicles triggered by near-infrared (NIR) light have not been widely reported until now. Herein, we propose a new strategy for designing NIR light-mediated photothermal polymer vesicles.

Virtual screening of organic quinones as cathode materials for sodium-ion batteries.

High-throughput virtual screening (HTVS) has been increasingly applied as an effective approach to find candidate materials for energy applications. We performed a HTVS study, which is powered by: (i) automated virtual screening library generation, (ii) automated search on a readily purchasable chemical space of quinone-based compounds, and (iii) computed physicochemical descriptors for the prediction of key battery-related features of compounds, including the reduction potential, gravimetric energy density, gravimetric charge capacity, and molecular stability. From the initial virtual library of approximately 450k molecules, a total of 326 compounds have been identified as commercially available.

Fast simultaneous estimation of nD transport coefficients and source function in perturbation experiments.

In the calculation of transport coefficients from experimental data precise knowledge of the source is usually assumed, while the identification of the coefficients focuses on specific geometries and one spatial variable. This paper presents a method for the simultaneous estimation of both the distributions of transport coefficients as well as the source profile. A convex solution of the inverse problem is retained which makes the calculations highly computational efficient.

A Modified Fokker-Planck Approach for a Complete Description of Vibrational Kinetics in a N Plasma Chemistry Model.

The Fokker-Planck (FP) approach for the description of vibrational kinetics is extended in order to include multiquanta transitions and time dependent solutions. Due to the importance of vibrational ladder climbing for the optimization of plasma-assisted nitrogen fixation, nitrogen is used as a test case with a comprehensive set of elementary processes affecting the vibrational distribution function (VDF). The inclusion of the vibrational energy equation is shown to be the best way to model transient conditions in a plasma reactor using the FP approach.

RedDB, a computational database of electroactive molecules for aqueous redox flow batteries.

An increasing number of electroactive compounds have recently been explored for their use in high-performance redox flow batteries for grid-scale energy storage. Given the vast and highly diverse chemical space of the candidate compounds, it is alluring to access their physicochemical properties in a speedy way. High-throughput virtual screening approaches, which use powerful combinatorial techniques for systematic enumerations of large virtual chemical libraries and respective property evaluations, are indispensable tools for an agile exploration of the designated chemical space.

Mid-infrared supercontinuum-based Fourier transform spectroscopy for plasma analysis.

Broadband mid-infrared (MIR) spectroscopy is a well-established and valuable diagnostic technique for reactive plasmas. Plasmas are complex systems and consist of numerous (reactive) types of molecules; it is challenging to measure and control reaction specificity with a good sensitivity. Here, we demonstrate the first use of a novel MIR supercontinuum (SC) source for quantitative plasma spectroscopy.

Energy-resolved plasmonic chemistry in individual nanoreactors.

Plasmonic resonances can concentrate light into exceptionally small volumes, which approach the molecular scale. The extreme light confinement provides an advantageous pathway to probe molecules at the surface of plasmonic nanostructures with highly sensitive spectroscopies, such as surface-enhanced Raman scattering. Unavoidable energy losses associated with metals, which are usually seen as a nuisance, carry invaluable information on energy transfer to the adsorbed molecules through the resonance linewidth.

2D measurements of plasma electron density using coherence imaging with a pixelated phase mask.

In this paper, the pixelated phase mask (PPM) method of interferometry is applied to coherence imaging (CI)-a passive, narrowband spectral imaging technique for diagnosing the edge and divertor regions of fusion plasma experiments. Compared to previous CI designs that use a linear phase mask, the PPM method allows for a higher possible spatial resolution. The PPM method is also observed to give a higher instrument contrast (analogous to a more narrow spectrometer instrument function).

Plasma Modeling and Prebiotic Chemistry: A Review of the State-of-the-Art and Perspectives.

We review the recent progress in the modeling of plasmas or ionized gases, with compositions compatible with that of primordial atmospheres. The plasma kinetics involves elementary processes by which free electrons ultimately activate weakly reactive molecules, such as carbon dioxide or methane, thereby potentially starting prebiotic reaction chains. These processes include electron-molecule reactions and energy exchanges between molecules.

Tin deposition on ruthenium and its influence on blistering in multi-layer mirrors.

An atomistic description of tin deposition on ruthenium and its effect on blistering damage is of great interest in extreme ultraviolet (EUV) lithography. In EUV machines, tin debris from the EUV-emitting tin plasma may be deposited on the mirrors in the optical path. Tin facilitates the formation of hydrogen-filled blisters under the ruthenium top layer of the multi-layer mirrors.

The data-driven future of high-energy-density physics.

High-energy-density physics is the field of physics concerned with studying matter at extremely high temperatures and densities. Such conditions produce highly nonlinear plasmas, in which several phenomena that can normally be treated independently of one another become strongly coupled. The study of these plasmas is important for our understanding of astrophysics, nuclear fusion and fundamental physics-however, the nonlinearities and strong couplings present in these extreme physical systems makes them very difficult to understand theoretically or to optimize experimentally.

High-Throughput Computational Screening of Cubic Perovskites for Solid Oxide Fuel Cell Cathodes.

It is a present-day challenge to design and develop oxygen-permeable solid oxide fuel cell (SOFC) electrode and electrolyte materials that operate at low temperatures. Herein, by performing high-throughput density functional theory calculations, oxygen vacancy formation energy, , data for a pool of all-inorganic ABO and AABO cubic perovskites is generated. Using data of perovskites, the area-specific resistance (ASR) data, which is related to both oxygen reduction reaction activity and selective oxygen ion conductivity of materials, is calculated.

Photocatalytic Surface Restructuring in Individual Silver Nanoparticles.

Light absorption and scattering by metal nanoparticles can drive catalytic reactions at their surface via the generation of hot charge carriers, elevated temperatures, and focused electromagnetic fields. These photoinduced processes can substantially alter the shape, surface structure, and oxidation state of surface atoms of the nanoparticles and therefore significantly modify their catalytic properties. Information on such local structural and chemical change in plasmonic nanoparticles is however blurred in ensemble experiments, due to the typical large heterogeneity in sample size and shape distributions.

Electrochemical Activation of Atomic Layer-Deposited Cobalt Phosphate Electrocatalysts for Water Oxidation.

The development of efficient and stable earth-abundant water oxidation catalysts is vital for economically feasible water-splitting systems. Cobalt phosphate (CoPi)-based catalysts belong to the relevant class of nonprecious electrocatalysts studied for the oxygen evolution reaction (OER). In this work, an in-depth investigation of the electrochemical activation of CoPi-based electrocatalysts by cyclic voltammetry (CV) is presented.