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.

Enhanced Transport at High Plasma Pressure and Subthreshold Kinetic Ballooning Modes in Wendelstein 7-X.

High-performance fusion plasmas, requiring high pressure β, are not well understood in stellarator-type experiments. Here, the effect of β on ion-temperature-gradient-driven (ITG) turbulence is studied in Wendelstein 7-X (W7-X), showing that subdominant kinetic ballooning modes (KBMs) are unstable well below the ideal MHD threshold and get strongly excited in the turbulence. By zonal-flow erosion, these subthreshold KBMs (stKBMs) affect ITG saturation and enable higher heat fluxes.

Scaling up BiVO Photoanodes on Porous Ti Transport Layers for Solar Hydrogen Production.

Commercialization of photoelectrochemical (PEC) water-splitting devices requires the development of large-area, low-cost photoanodes with high efficiency and photostability. Herein, we address these challenges by using scalable fabrication techniques and porous transport layer (PTLs) electrode supports. We demonstrate the deposition of W-doped BiVO on Ti PTLs using successive-ionic-layer-adsorption-and-reaction methods followed by boron treatment and chemical bath deposition of NiFeOOH co-catalyst.

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.

An Efficient Strategy for Electroreduction Reactor Outlet Fractioning into Valuable Products.

In this work, two industrial dual-step pressure swing adsorption (PSA) processes were designed and simulated to obtain high-purity methane, CO, and syngas from a gas effluent of a CO electroreduction reactor using different design configurations. Among the set of zeolites that was investigated using Monte Carlo and molecular dynamics simulations, NaX and MFI were the ones selected. The dual-PSA process for case study 1 is only capable of achieving a 90.

Light-Induced Halide Segregation in 2D and Quasi-2D Mixed-Halide Perovskites.

Photoinduced halide segregation hinders widespread application of three-dimensional (3D) mixed-halide perovskites. Much less is known about this phenomenon in lower-dimensional systems. Here, we study photoinduced halide segregation in lower-dimensional mixed iodide-bromide perovskites (PEAMA Pb (Br I ), with PEA: phenethylammonium and MA: methylammonium) through time-dependent photoluminescence (PL) spectroscopy.

3D Perovskite Passivation with a Benzotriazole-Based 2D Interlayer for High-Efficiency Solar Cells.

2H-Benzotriazol-2-ylethylammonium bromide and iodide and its difluorinated derivatives are synthesized and employed as interlayers for passivation of formamidinium lead triiodide (FAPbI) solar cells. In combination with PbI and PbBr, these benzotriazole derivatives form two-dimensional (2D) Ruddlesden-Popper perovskites (RPPs) as evidenced by their crystal structures and thin film characteristics. When used to passivate n-i-p FAPbI solar cells, the power conversion efficiency improves from 20% to close to 22% by enhancing the open-circuit voltage.

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.

Vitality surveillance at distance using thin-film tandem-like narrowband near-infrared photodiodes with light-enhanced responsivity.

Remote measurement of vital sign parameters like heartbeat and respiration rate represents a compelling challenge in monitoring an individual's health in a noninvasive way. This could be achieved by large field-of-view, easy-to-integrate unobtrusive sensors, such as large-area thin-film photodiodes. At long distances, however, discriminating weak light signals from background disturbance demands superior near-infrared (NIR) sensitivity and optical noise tolerance.

Preparation of Efficient Organic Solar Cells Based on Terpolymer Donors via a Monomer-Ratio Insensitive Side-Chain Hybridization Strategy.

Creating new donor materials is crucial for further advancing organic solar cells. Random terpolymers have been adopted to overcome shortcomings of regular alternating donor-acceptor (D-A) polymers of which the performance is often susceptible to batch-to-batch variations. In general, the properties and performance of efficient D -A-D -A and D-A -D-A terpolymers are sensitive to the D /D or A /A monomer ratios.

Implementation of high-resolution spectroscopy for ion (and electron) temperature measurements of the divertor plasma in the Tokamak à configuration variable.

High resolution spectroscopy on the Tokamak à Configuration Variable (TCV) divertor plasma provided Doppler broadening measurements to infer the ion and neutral temperature of injected helium gas. This paper presents the Divertor Spectroscopy System's (DSS) access to He II ion temperature measurements over a broad range, ≈0.5-15 eV, with an uncertainty of <10% for most of the studied plasma discharges.

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.

Identification of the Origin of Ultralow Dark Currents in Organic Photodiodes.

Organic bulk heterojunction photodiodes (OPDs) attract attention for sensing and imaging. Their detectivity is typically limited by a substantial reverse bias dark current density (J ). Recently, using thermal admittance or spectral photocurrent measurements, J has been attributed to thermal charge generation mediated by mid-gap states.

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.

First-principles study of the magnetic exchange forces between the RuO (110) surface and Fe tip.

Magnetic exchange force microscopy (MExFM) is an important experimental technique for mapping the magnetic structure of surfaces with atomic resolution relying on the spin-dependent short-range exchange interaction between a magnetic tip and a magnetic surface. RuO is a significant compound with applications in heterogeneous catalysis and electrocatalysis. It has been characterized recently as an antiferromagnetic (AFM) material, and its magnetism has been predicted somewhat surprisingly to play an important role in its catalytic properties.

Methanol Oxidation at Platinum Coated Black Titania Nanotubes and Titanium Felt Electrodes.

Optimized Pt-based methanol oxidation reaction (MOR) anodes are essential for commercial direct methanol fuel cells (DMFCs) and methanol electrolyzers for hydrogen production. High surface area Ti supports are known to increase Pt catalytic activity and utilization. Pt has been deposited on black titania nanotubes (bTNTs), Ti felts and, for comparison, Ti foils by a galvanic deposition process, whereby Pt(IV) from a chloroplatinate solution is spontaneously reduced to metallic Pt (at 65 °C) onto chemically reduced (by CaH) TNTs (resulting in bTNTs), chemically etched (HCl + NaF) Ti felts and grinded Ti foils.

Multidimensional Perovskites for High Detectivity Photodiodes.

Low-dimensional perovskites attract increasing interest due to tunable optoelectronic properties and high stability. Here, it is shown that perovskite thin films with a vertical gradient in dimensionality result in graded electronic bandgap structures that are ideal for photodiode applications. Positioning low-dimensional, vertically-oriented perovskite phases at the interface with the electron blocking layer increases the activation energy for thermal charge generation and thereby effectively lowers the dark current density to a record-low value of 5 × 10  mA cm without compromising responsivity, resulting in a noise-current-based specific detectivity exceeding 7 × 10 Jones at 600 nm.

Development of Electrode-Supported Proton Conducting Solid Oxide Cells and their Evaluation as Electrochemical Hydrogen Pumps.

Protonic ceramic solid oxide cells (P-SOCs) have gained widespread attention due to their potential for operation in the temperature range of 300-500 °C, which is not only beneficial in terms of material stability but also offers unique possibilities from a thermodynamic point of view to realize a series of reactions. For instance, they are ideal for the production of synthetic fuels by hydrogenation of carbon dioxide and nitrogen, upgradation of hydrocarbons, or dehydrogenation reactions. However, the development of P-SOC is quite challenging because it requires a multifront optimization in terms of material synthesis and fabrication procedures.

p-i-n Perovskite Solar Cells on Steel Substrates.

An efficient substrate-configuration p-i-n metal-halide perovskite solar cell (PSC) is fabricated on a polymer-coated steel substrate. The optimized cell employs a Ti bottom electrode coated with a thin indium tin oxide (ITO) interlayer covered with a self-assembled [2-(9-carbazol-9-yl)ethyl]phosphonic acid monolayer as a hole-selective contact. A triple-cation perovskite is used as the absorber layer.

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.

Optical Properties of Colloidal Silver Nanowires.

Silver nanowires are used in many applications, ranging from transparent conductive layers to Raman substrates and sensors. Their performance often relies on their unique optical properties that emerge from localized surface plasmon resonances in the ultraviolet. To tailor the nanowire geometry for a specific application, a correct understanding of the relationship between the wire's structure and its optical properties is therefore necessary.