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The exchange of enantiomers in formamide is induced by an asymmetric excitation using circularly polarized light. This chiral process is detected using a spatial-structured X-ray beam carrying orbital angular momentum.
The cation degradation of ionomers in the catalyst layer in anion exchange membrane fuel cells (AEMFCs) was found to be much more severe than that of the membrane, addressing the effect of electrochemical environments on cation degradation.
This review highlights our 3-pronged approach to improving ionomer behavior at interfaces and addressing proton conduction limitations in proton exchange membrane fuel cells (PEMFCs), an eco-friendly solution for powering vehicles and devices.
Hyperpolarization derived from signal amplification by reversible exchange (SABRE) is a catalytic approach to enhance NMR detection. Here, we introduce light-triggered ejection of heterocyclic ligands to initiate the SABRE process.
Investigation of solvation effects emphasizes the importance of including explicit and implicit solvent for accurate DFT predictions on ion exchange.
A new layered polymorph of Li 3 NbO 4 with coplanar [Nb 4 O 16 ] 12− clusters is discovered through ion exchange chemistry. The transformation of coplanar [Nb 4 O 16 ] 12− into the supertetrahedral [Nb 4 O 16 ] 12− clusters found in cubic c-Li 3 NbO 4 is also explored.
In this work the authors combined in-solution ligand exchange with an electrically driven film deposition technique to produce conformal PbSe quantum dot films on non-flat substrates in a single step without the need for post deposition processing.
Using neutron scattering dynamics measurements to validate molecular dynamic simulations, it is found that the rates of solvent exchange are not likely to limit the rates of calcite crystal growth and dissolution.
Separation of Co 2+ and Ni 2+ from Li + using an ion exchange polymer inclusion membrane.
The state-averaged complete-active space self-consistent field method (SA-CASSCF) is a widely employed electronic structure method used for studying photochemistry and dynamics owing to its ability to provide a reliable description even of complicated cases while still retaining computational efficiency. However, SA-CASSCF suffers from one Achilles heel, related to the description of ionic ππ* excited states, whose energy is often overestimated by 1–2 eV. In light of this challenge, we present the XS-CASSCF method, a new approach based on the idea of exchange scaling (XS) that screens the involved energy terms to improve the excitation energies of singlet ionic ππ* states. First, we illustrate the power of the XS-CASSCF method using hexatriene and para-quinodimethane as examples, showing that it corrects the targeted ionic states while leaving the other states largely unaffected, giving root-mean-square errors (RMSE) below 0.2 eV for the four lowest states in both cases. Subsequently, XS-CASSCF vertical excitation energies are tested against theoretical best estimates for a set of 11 molecules and 56 excited states. XS-CASSCF performs exceptionally well for the ππ* states of hydrocarbons, reducing the RMSE over 21 excitation energies from 0.96 to 0.27 eV. In the challenging subset of molecules with heteroatoms and a larger number of ππ* and nπ* states, we find that improvements can also be obtained, albeit not as pronounced. We conclude with an outlook into more realistic molecular materials focusing on their singlet–triplet (S 1 /T 1 ) gaps, finding that significant improvements can be obtained along the whole range of S 1 /T 1 gaps studied, going from 0.1 eV to more than 1.5 eV. Owing to notable improvements across significant classes of molecules combined with its conceptual simplicity, we believe that XS-CASSCF is a promising addition to the electronic structure toolbox, serving both as a standalone electronic structure method and as a starting point for further correlated treatment.
Proton exchange membrane water electrolyzers (PEMWEs) are promising zero-emission technologies. However, their high cost remains a barrier to widespread adoption. Iridium oxide is commonly used as an oxygen evolution reaction (OER) catalyst, and its cost and scarcity make it essential to reduce its loading while increasing its activity. Evaluation of iridium oxide activity should be carried out in the membrane electrode assembly (MEA) configuration to replicate realistic operating conditions. Herein, we present a comprehensive benchmarking framework to accurately evaluate the amorphous and crystalline iridium oxides at the MEA level. By systematically varying the catalyst loading, this study confirmed that each MEA was utilized uniformly, presenting intrinsic electrochemical properties independent of the loading. Through intrinsic charge density determined by voltammetry, we established two electrochemical descriptors to evaluate catalyst redox reactions. The mass activity was evaluated by correlating current vs. loading, and the slope provides loading-independent mass activity. The effect of the porous transport layer on OER activity was discussed, identifying a ‘background’ current at zero-loading. In conclusion, this study highlights potential pitfalls in MEA-level catalyst screening and underscores the importance of the loading study for reliable results.
Anion exchange membranes (AEMs) have emerged as a promising technology for water electrolysis in hydrogen production since they offer significant cost reduction in choices of electrocatalysts and bipolar plates. However, AEMs satisfying multiple requirements of high ionic conductivity, good chemical stability, robust mechanical properties, scalable synthesis, and low manufacturing costs are rare. Herein, we introduce quaternary ammonium functionalized cyclic olefin copolymers (COCs) as a new class of chemically stable and low-cost AEM materials. To further enhance the mechanical robustness, we prepared reinforced composite AEMs by impregnating the ionically functionalized COC into a mechanically robust matrix. The resulting reinforced composite membrane exhibits a high hydroxide conductivity of 127 mS cm −1 and excellent mechanical strength. In water electrolyzers, the MEA demonstrated outstanding performance, achieving a current density of 2.24 A cm −2 at 1.8 V, attributable to high conductivity, enhanced mechanical properties, and good alkaline stability of the composite membrane. These results indicate that the COC-based AEMs demonstrate good potential for application in AEM electrolyzers.
Despite many recent advances, overpotentials remain high for anion exchange membrane water electrolyzers (AEMWEs). Voltage breakdown analyses (VBA) can help decouple the origins of overpotentials and facilitate design decisions to improve cell performance, but studies investigating how to adapt and apply VBA to AEMWEs are lacking. Specifically, catalyst layer resistances and their contributions to overpotentials are not consistently quantified in water electrolysis and are rarely quantified for AEMWEs. This work presents a systematic methodology for VBA tailored to AEMWEs, including an approach to Tafel analysis in the absence of a reference electrode and under conditions where both the oxygen evolution reaction and hydrogen evolution reaction exhibit significant overpotentials. Catalyst layer resistance contributions are diagnosed via changes in the catalyst layer thickness, transport layer porosity, ionomer content, and electrolyte concentration. In this study, we explain discrepancies between inherent catalytic kinetics and device level performance and identify catalyst layer design strategies to reduce catalyst layer resistances.
Providing fresh air to rooms can ensure indoor air quality. The direct expansion fresh air handling units are widely used, and most of them are single-stage treatment units, which are less energy-efficient under variable operating conditions. To overcome the shortcomings of existing systems, a direct expansion system using multiple stages and adjustable heat exchange areas for fresh air handling is proposed in this study. The fresh air is handled by coils stage by stage to achieve high efficiency, and the dampers of the idle coils are opened when some of the coils are working, which results in the performance improvement under partial load conditions. The simulation model is established, and operating conditions at load ratio of 95.70%, 45.38%, 31.76% and 0 are selected as typical operating conditions. The proposed system performances under different conditions are compared with traditional system. The results show that: (1) For four conditions, as the load rate decreases, the proposed system can save energy by 6.2%, 26.1%, 46.5%, and 25.0% compared to the traditional system respectively; (2) The proposed system can bypass the filter when the outdoor air is good, which can further save energy by 1.3%, 1.8%, 3.4%, and 25.9% under four conditions, respectively.
For a planar electrostatic wave interacting with a single species in a collisionless plasma, momentum conservation implies current conservation. However, when multiple species interact with the wave, they can exchange momentum, leading to current drive. A simple, general formula for this driven current is derived. As examples, we show how currents can be driven for Langmuir waves in electron–positron–ion plasmas, and for ion-acoustic waves in electron–ion plasmas.
Path sampling approaches have become invaluable tools to explore the mechanisms and dynamics of the so-called rare events that are characterized by transitions between metastable states separated by sizable free energy barriers. Their practical application, in particular to ever more complex molecular systems, is, however, not entirely trivial. Here, focusing on replica exchange transition interface sampling (RETIS) and forward flux sampling (FFS), we discuss a range of analysis tools that can be used to assess the quality and convergence of such simulations, which is crucial to obtain reliable results. The basic ideas of a step-wise evaluation are exemplified for the study of nucleation in several systems with different complexities, providing a general guide for the critical assessment of RETIS and FFS simulations.
In this study, we present the design of a new charge exchange recombination spectroscopy (CXRS) system for Wendelstein 7-X (W7-X), which aims at measuring line radiation from highly ionized iron impurities after laser blow off injections over transport timescales. New fiber bundles with a core diameter of 600 µm have been added to one of the existing optical systems at W7-X used for CXRS. The fibers direct collected light to five newly developed single channel high frame rate F/2.8 spectrometers. The new custom-made spectrometers are built using entirely off-the-shelf and 3D printed components, and employ a round-to-linear fiber bundle, instead of an entrance slit, to maximize light throughput. The detector is an ultra-low readout noise EM-CCD camera capable of frame rates of up to 10 000 fps for about 500 consecutive frames when operated using a single readout channel. Such high frame rates will enable the study of inward convection of injected impurities. An initial sensitivity study is performed using a newly developed Markov chain Monte Carlo approach based on the pySTRAHL impurity transport code. This study indicates that, with the addition of the new CX diagnostic, impurity convection velocities can be inferred.
The plane-wave pseudopotential (PW-PP) formalism is widely used for the first-principles electronic structure calculation of extended periodic systems. The PW-PP approach has also been adapted for real-time time-dependent density functional theory (RT-TDDFT) to investigate time-dependent electronic dynamical phenomena. In this work, we detail recent advances in the PW-PP formalism for RT-TDDFT, particularly how maximally localized Wannier functions (MLWFs) are used to accelerate simulations using the exact exchange. We also discuss several related developments, including an anti-Hermitian correction for the time-dependent MLWFs (TD-MLWFs) when a time-dependent electric field is applied, the refinement procedure for TD-MLWFs, comparison of the velocity and length gauge approaches for applying an electric field, and elimination of long-range electrostatic interaction, as well as usage of a complex absorbing potential for modeling isolated systems when using the PW-PP formalism.