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Illustration of hot hole transfer through interfacial S–Pb interactions, and a peak efficiency of 27.30% was achieved under 5.9 suns via ultrafast hot hole extraction.
A recently discovered new family of 3D halide perovskites with the general formula (A) 1–x (en) x (Pb) 1–0.7x (X) 3–0.4x (A = MA, FA; X = Br, I; MA = methylammonium, FA = formamidinium, en = ethylenediammonium) is referred to as “hollow” perovskites owing to extensive Pb and X vacancies created on incorporation of en cations in the 3D network. The “hollow” motif allows fine tuning of optical, electronic, and transport properties and bestowing good environmental stability proportional to en loading. To shed light on the origin of the apparent stability of these materials, we performed detailed thermochemical studies, using room temperature solution calorimetry combined with density functional theory simulations on three different families of “hollow” perovskites namely en/FAPbI 3 , en/MAPbI 3 , and en/FAPbBr 3 . We found that the bromide perovskites are more energetically stable compared to iodide perovskites in the FA-based hollow compounds, as shown by the measured enthalpies of formation and the calculated formation energies. The least stable FAPbI 3 gains stability on incorporation of the en cation, whereas FAPbBr 3 becomes less stable with en loading. This behavior is attributed to the difference in the 3D cage size in the bromide and iodide perovskites. Configurational entropy, which arises from randomly distributed cation and anion vacancies, plays a significant role in stabilizing these “hollow” perovskite structures despite small differences in their formation enthalpies. With the increased vacancy defect population, we have also examined halide ion migration in the FA-based “hollow” perovskites and found that the migration energy barriers become smaller with the increasing en content.
Transport layer and interface optimization is critical for improving the performance and stability of perovskite solar cells (PSCs) but is restricted by the conventional fabrication approach of sequential layer deposition. While the bottom transport layer is processed with minimum constraints, the narrow thermal and chemical stability window of the halide perovskite (HP) layer severely restricts the choice of top transport layer and its processing conditions. To overcome these limitations, we demonstrate lamination of HPs—where two transport layer-perovskite half-stacks are independently processed and diffusion-bonded at the HP-HP interface—as an alternative fabrication strategy that enables self-encapsulated solar cells. Power conversion efficiencies (PCE) of >21% are realized using cells that incorporate a novel transport layer combination along with dual-interface passivation via self-assembled monolayers, both of which are uniquely enabled by the lamination approach. This is the highest reported PCE for any laminated PSC encapsulated between glass substrates. We further show that this approach expands the processing window beyond traditional fabrication processes and is adaptable for different transport layer compositions. The laminated PSCs retained >75% of their initial PCE after 1000 h of 1-sun illumination at 40 °C in air using an all-inorganic transport layer configuration without additional encapsulation. Furthermore, a laminated 1 cm 2 device maintained a V oc of 1.16 V. Finally, the scalable lamination strategy in this study enables the implementation of new transport layers and interfacial engineering approaches for improving performance and stability.
Under the "Advanced Research on Integrated Energy Systems" (ARIES) initiative, hydrogen system capabilities including a MW-scale electrolyzer, storage system, and MW-scale fuel cell generator will be designed and commissioned at NREL's Flatirons Campus. This hydrogen infrastructure will support H2@Scale goals by enabling integrated systems R&D to study the science of scaling for hydrogen energy systems.The system is designed with flexibility to provide a testbed to demonstrate systems integration, grid services, energy storage, direct renewable hydrogen production, and innovative end use applications (e.g. HD transportation, natural gas blending, etc.).
Quantitative understanding of uranium transport by high temperature fluids is crucial for confident assessment of its migration in a number of natural and artificially induced contexts, such as hydrothermal uranium ore deposits and nuclear waste stored in geological repositories. An additional recent and atypical context would be the seawater inundated fuel of the Fukushima Daiichi Nuclear Power Plant. Given its wide applicability, understanding uranium transport will be useful regardless of whether nuclear power finds increased or decreased adoption in the future. The amount of uranium that can be carried by geofluids is enhanced by the formation of complexes with inorganic ligands. Carbonate has long been touted as a critical transporting ligand for uranium in both ore deposit and waste repository contexts. However, this paradigm has only been supported by experiments conducted at ambient conditions. We have experimentally evaluated the ability of carbonate-bearing fluids to dissolve (and therefore transport) uranium at high temperature, and discovered that in fact, at temperatures above 100 °C, carbonate becomes almost completely irrelevant as a transporting ligand. This demands a re-evaluation of a number of hydrothermal uranium transport models, as carbonate can no longer be considered key to the formation of uranium ore deposits or as an enabler of uranium transport from nuclear waste repositories at elevated temperatures.
Abstract Compared to 3D perovskites, 2D perovskites exhibit excellent stability, structural diversity, and tunable bandgaps, making them highly promising for applications in solar cells, light‐emitting diodes, and photodetectors. However, the trade‐off for worse charge transport is a critical issue that needs to be addressed. This comprehensive review first discusses the structure of 3D and 2D metal halide perovskites, then summarizes the significant factors influencing charge transport in detail and provides a brief overview of the testing methods. Subsequently, various strategies to improve the charge transport are presented, including tuning A′‐site organic spacer cations, A‐site cations, B‐site metal cations, and X‐site halide ions. Finally, an outlook on the future development of improving the 2D perovskites’ charge transport is discussed.
This study presents a large database validation of the gyro fluid system (GFS) model for linear gyrokinetic stability for high-mode (H-mode) edge transport barrier conditions in the national spherical torus experiment (NSTX) tokamak. The database of linear stability calculations with the CGYRO gyrokinetic code was produced using plasma profile measurements from NSTX discharges to identify kinetic ballooning modes (KBM), trapped electron modes (TEM), and micro-tearing modes (MTM) that limit the pressure profile gradient in the H-mode barrier. A novel Bayesian optimization approach determines optimal resolution parameters for GFS specifically for spherical tokamak pedestal conditions. Our results demonstrate that GFS, with optimized resolution, can achieve accurate linear stability analysis in NSTX pedestal conditions for reduced resolution compared to CGYRO. GFS can accurately find the KBM, TEM, and MTM instability branches. Parametric analysis reveals that GFS accuracy in this extreme pedestal parameter range is degraded for low magnetic shear and near the separatrix conditions. These findings establish GFS as a fast linear eigenmode solver for spherical tokamak pedestal gyrokinetic stability and demonstrate a systematic methodology for determining the optimum resolution settings.
In any electrochemical device, the separator or membrane allows specific ions to transport but blocks electrons and other chemical species, enabling the electrochemical energy to be harvested. However, small amounts of undesired species are known to permeate through the membrane, reducing overall system efficiency and lifetime. An emerging concept called the “Selective Transport Layer” preferentially allows only protons to pass through but reduces the permeance of other species by a meaningful degree. Here, in this study, we demonstrate that a 60 nm thick graphene oxide composite layer can be very effective in reducing gas and ion permeation, even for a gas as small as H 2 , while not noticeably increasing proton transport resistance. In electrode and membrane accelerated stability tests, we show that both electrode and membrane durability are improved by a factor of two. Microscopy and mathematic simulations confirm that the graphene oxide composite is effective in blocking transport of dissolved Pt 2+ . The improved durability and reduced H 2 fuel crossover are expected to substantially reduce initial and operating costs of the fuel cell system. How this technology may affect other membrane-based electrochemical devices is also discussed.
Metal oxide surfaces possess unique properties that are crucial for a wide variety of applications. Herein, density functional theory calculations are performed to study surfaces of potassium hollandite, KMn 8 O 16 , a promising cathode material for electrochemical energy storage, and the vanadium-substituted analog KMn 7 VO 16 . The results show that there is a clear increase in the stability of KMn 8 O 16 with (001) < (110) < (100) or (010), apt to adopt an elongated rod-like morphology. The vanadium (V)-substitution lowers the crystal symmetry and prefers to occupy the surface sites, resulting in electron redistribution and selective tuning of surface energy depending on the surface structures. In particular, the higher stability of substituted V 4+ compared with Mn 4+ ions leads to stabilization of the (001) surface due to the direct interaction of reduced Mn δ+ ions on the surface, while such tuning effect decreases with the increase in surface stability, (110) > (100) and (010). As a result, the KMnO 16 rod is shortened upon V-substitution as observed experimentally, effectively facilitating the ion transport during discharge. The V substituents also introduce stabilization to the defect surfaces resulting from Mn 2+ dissolution during cycling, thereby hindering further structural decay. In conclusion, our study demonstrates the potential tuning effect of V-substitution to promote the ion transport and mitigate the capacity degradation of α-MnO 2 -based materials.
Antidepressants target the serotonin transporter (SERT) by inhibiting serotonin reuptake. Structural and biochemical studies aiming to understand binding of small-molecules to conformationally dynamic transporters like SERT often require thermostabilizing mutations and antibodies to stabilize a specific conformation, leading to questions about relationships of these structures to the bonafide conformation and inhibitor binding poses of wild-type transporter. To address these concerns, we determined the structures of ΔN72/ΔC13 and ts2-inactive SERT bound to paroxetine analogues using single-particle cryo-EM and x-ray crystallography, respectively. We synthesized enantiopure analogues of paroxetine containing either bromine or iodine instead of fluorine. We exploited the anomalous scattering of bromine and iodine to define the pose of these inhibitors and investigated inhibitor binding to Asn177 mutants of ts2-active SERT. These studies provide mutually consistent insights into how paroxetine and its analogues bind to the central substrate-binding site of SERT, stabilize the outward-open conformation, and inhibit serotonin transport.
This study presents analysis of gyrokinetic simulations on the National Spherical Torus Experiment (NSTX) to investigate the effects of electromagnetic fields on plasma turbulence and transport. The simulations, performed with varying levels of fidelity using the gyrokinetic CGYRO code, include electrostatic (ES), single-field electromagnetic (EM1), and two-field electromagnetic (EM2) models. A detailed comparison across the simulation database reveals that electromagnetic effects increase both predicted growth rates and quasilinear fluxes, with EM2 simulations producing stronger turbulence than ES and EM1 cases. Quasilinear modeling using QLGYRO demonstrates that while the perturbed parallel magnetic field (δB ∥ ) does not drastically affect the total flux at experimental gradients, it leads to a shift in the dominant instability, altering mode structures from microtearing to kinetic ballooning modes (KBMs). The proximity of the plasma profiles to the KBM threshold is explored, with the experimental conditions being near the onset of KBM-driven transport. The KBM, with its large growth rates, is identified as a potential driver of electron temperature flattening, as it can rapidly transport heat across flux surfaces. Performing stability analysis shows core-localized unstable a low- mode that could contribute to the flattening at the early times of the discharge. TGYRO predictive modeling, incorporating both TGLF and QLGYRO, indicates that the inclusion of δB ∥ significantly improves the accuracy of temperature profile predictions in NSTX high-beta plasmas, although challenges remain in modeling the sharp flux discontinuities caused by KBM-driven instabilities.
Over the past decade, perovskite photovoltaics have approached other currently available technologies and proven to be the most prospective type of solar cells. Although the many-sided research in this very active field has generated consistent results with regard to their undisputed consistently increasing power conversion efficiency, it also produced several rather contradictory opinions. Among other important details, debate surrounding their proneness to surface degradation and poor mechanical robustness, as well as the environmental footprint of this materials class, remains a moot point. The application of ionic liquids appears as one of the potential remedies to some of these challenges due to their high conductivity, the opportunities for chemical “tuning” of the structure, and relatively lower environmental footprint. This article provides an overview, classification, and applications of ionic liquids in perovskite solar cells. Here, we summarize the use and role of ionic liquids as versatile additives, solvents, and modifiers in perovskite precursor solution, in charge transport layer, and in interfacial and stability engineering. Finally, challenges and the future prospects for the design and/or selection of ionic liquids with a specific profile that meets the requirements for next-generation highly efficient and stable perovskite solar cells are proposed.
Beryllium carbide (Be 2 C), valued for its high neutron moderation efficiency and low absorption cross section, is a promising high-temperature neutron moderator for molten salt reactors. Its practical adoption, however, demands significant technological maturation, requiring comprehensive theoretical and experimental studies of its response to different conditions, including high temperature and irradiation. Here, we report initial results on the fundamental properties and radiation-induced defects of Be 2 C, focusing on antisites, vacancies, interstitial atoms, and Frenkel pairs in the Be and C sublattices. Using density functional theory (DFT) and ab initio molecular dynamics (AIMD), we calculate the defects formation and binding energies, evaluating their dependence on the supercell size, charge states, and chemical environment. In general, carbon defects exhibit higher formation energies, greater sensitivity to cell size, and stronger impacts on the density of states compared to beryllium defects, with charged state the effects being more pronounced. Static DFT reveals multiple metastable interstitial configurations, while AIMD identifies ground states as C-C <100> dumbbells and octahedral Be interstitials. In conclusion, the diversity of metastable configurations and defect states complicates the diffusion mechanisms, requiring further molecular dynamics analysis to elucidate the mechanisms and rates of radiation-induced atomic transport, as well as the structural stability of Be2C.
Point defects and their clusters generated through irradiation can have significant impact on the physical and mechanical properties of materials. However, direct experimental visualization of these small-scale defects using high-resolution scanning transmission electron microscopy remains a challenging task. In this study, using thorium dioxide (ThO 2 ) with the fluorite structure as a model system, we demonstrate the use of ab initio basin-hopping simulations in synergy with object kinetic Monte Carlo simulations as a powerful tool for identifying small defect complexes in irradiated materials. In addition to providing quantitative insights into defect evolution in ThO 2 under irradiation, our study reveals an unexpected role of bound anti-Schottky defect clusters in mediating defect transport. Remarkably, despite their poor thermal stability against dissociation at high temperatures, the transient formation of bound anti-Schottky defects under irradiation and their subsequent migration provide the dominant mechanism for the growth of large interstitial loops that have been experimentally observed in ThO 2 .
Abstract Membrane organization plays an important role in signaling, transport, and defense. In eukaryotes, the stability, organization, and function of membrane proteins are influenced by certain lipids and sterols, such as cholesterol. Bacteria lack cholesterol, but carotenoids and hopanoids are predicted to play a similar role in modulating membrane properties. We have previously shown that the loss of carotenoids in the plant-associated bacteria Pantoea sp. YR343 results in changes to membrane biophysical properties and leads to physiological changes, including increased sensitivity to reactive oxygen species, reduced indole-3-acetic acid secretion, reduced biofilm and pellicle formation, and reduced plant colonization. Here, using whole cell and membrane proteomics, we show that the deletion of carotenoid production in Pantoea sp. YR343 results in altered membrane protein distribution and abundance. Moreover, we observe significant differences in the protein composition of detergent-resistant membrane fractions from wildtype and mutant cells, consistent with the prediction that carotenoids play a role in organizing membrane microdomains. These data provide new insights into the function of carotenoids in bacterial membrane organization and identify cellular functions that are affected by the loss of carotenoids.
A defining characteristic of nearly all catalytically functional MOFs is uniform, molecular-scale porosity. MOF pores, linkers and nodes that define them, help regulate reactant and product transport, catalyst siting, catalyst accessibility, catalyst stability, catalyst activity, co-catalyst proximity, composition of the chemical environment at and beyond the catalytic active site, chemical intermediate and transition-state conformations, thermodynamic affinity of molecular guests for MOF interior sites, framework charge and density of charge-compensating ions, pore hydrophobicity/hydrophilicity, pore and channel rigidity vs. flexibility, and other features and properties. Collectively and individually, these properties help define overall catalyst functional behaviour. Here, this review focuses on how porous, catalyst-containing MOFs capitalize on molecular-scale confinement, containment, isolation, environment modulation, energy delivery, and mobility to accomplish desired chemical transformations with potentially superior selectivity or other efficacy, especially in comparison to catalysts in homogeneous solution environments.
Many semiconductor devices (e.g., light emitting diodes and photovoltaics) utilize heterojunctions of doped and undoped layers or depend on gradients of electronic doping to control charge transport. Understanding of the formation and stability of gradients in doping requires an understanding of diffusion of dopants and the complex changes in polymer properties that arise during doping. Conjugated polymers can be electrically doped by strong acids, but the details of the reaction mechanism and subsequent stability are not understood. Here, we show a clear kinetic isotope effect in the doping of thin films of poly(3-hexylthiophene) (P3HT) by bis(trifluoromethane)sulfonimide (HTFSI) from solution indicating that this doping process is limited by proton transfer to the polymer. Complementary X-ray photoelectron spectroscopy and dynamic secondary ion mass spectrometry (DSIMS) depth profiling of dopant concentrations show definitive evidence of dopant enrichment at the P3HT surface. These surface-limited concentration profiles suggest that diffusivity of dopants vary inversely with dopant concentration due to doping-induced changes to the structure of the conjugated polymer.