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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Iridium Polypyridyl Carboxylates as Excited-State PCET Catalysts for the Functionalization of Unactivated C–H Bonds

The design of catalysts capable of functionalizing unactivated C(sp 3 )–H bonds remains a significant goal in synthetic organic chemistry. Herein, we present a novel set of iridium polypyridyl complexes bearing pendent Brønsted basic carboxylates that become potent hydrogen atom abstraction catalysts upon visible light irradiation. Thermochemical and spectroscopic characterization reveal that these excited-state complexes exhibit bond dissociation free energies (BDFEs) of up to 105 kcal mol –1 with long excited-state lifetimes. We demonstrate that these complexes can catalyze C–H alkylation reactions in which the Ir carboxylate mediates both C–H abstraction and formation steps. Mechanistic, spectroscopic, and computational studies are consistent with C−H abstraction proceeding through an excited-state proton-coupled electron transfer (PCET) step. Here, the modular nature of these Ir polypyridyl complexes establishes a foundation for designing tunable and efficient C–H functionalization catalysts based on covalent tethering of excited-state oxidants and bases.

Alcohols↗
DOE OSTI2026

Plasmon-Assisted Electrochemical Epoxidation using Water as an Oxidant

Olefin epoxidation, an important industrial reaction, often uses hazardous oxidants, causing challenges in waste disposal. Here, we demonstrate the use of water as an oxidant by a plasmon-assisted electrochemical strategy. The electrocatalyst is comprised of a hybrid of a water oxidation catalyst, manganese oxide, and plasmonic gold nanoparticles. Visible-light irradiation of the electrocatalyst enhanced the epoxidation of 4-styrenesulfonate 5-fold as compared to dark conditions at the same temperature. From electrochemical analyses conducted under plasmon excitation conditions, complemented by real-time time-dependent density functional tight binding simulations, it is found that the plasmonic boost of the electrochemical styrene epoxidation is due to energetic holes generated by the excitation of localized surface plasmon resonances of gold nanoparticles. These photogenerated holes activate adsorbed water for oxidation and enhance the binding of 4-styrenesulfonate at interfacial sites. Here, this work demonstrates a proof of concept and establishes the mechanistic basis for plasmon-assisted activation of water as an O atom source for electrochemical epoxidations.

Gold↗
DOE OSTI2024

Review of the August 1972 and March 1989 (Allen) Space Weather Events: Can We Learn Anything New From Them?

Abstract Updated summaries of the August 1972 and March 1989 space weather events have been constructed. The features of these two events are compared to the Carrington 1859 event and a few other major space weather events. It is concluded that solar active regions release energy in a variety of forms (X‐rays, EUV photons, visible light, coronal mass ejection (CME) plasmas and fields) and they in turn can produce other energetic effects (solar energetic particles (SEPs), magnetic storms) in a variety of ways. It is clear that there is no strong one‐to‐one relationship between these various energy sinks. The energy is often distributed differently from one space weather event to the next. Concerning SEPs accelerated at interplanetary CME (ICME) shocks, it is concluded that the Fermi mechanism associated with quasi‐parallel shocks is relatively weak and that the gradient drift mechanism (electric fields) at quasi‐perpendicular shocks will produce harder spectra and higher fluxes. If the 4 August 1972 intrinsic magnetic cloud condition (southward interplanetary magnetic field instead of northward) and the interplanetary Sun to 1 au conditions were different, a 4 August 1972 magnetic storm and magnetospheric dawn‐to‐dusk electric fields substantially larger than the Carrington event would have occurred. Under these special interplanetary conditions, a Miyake et al. (2012), https://doi.org/10.1038/nature11123 ‐like extreme SEP event may have been formed. The long duration complex 1989 storm was probably greater than the Carrington storm in the sense that the total ring current particle energy was larger.

Tsurutani, Bruce T.↗
DOE OSTI2021

Phase-enabled metal-organic framework homojunction for highly selective CO 2 photoreduction

Conversion of clean solar energy to chemical fuels is one of the promising and up-and-coming applications of metal–organic frameworks. However, fast recombination of photogenerated charge carriers in these frameworks remains the most significant limitation for their photocatalytic application. Although the construction of homojunctions is a promising solution, it remains very challenging to synthesize them. Herein, we report a well-defined hierarchical homojunction based on metal–organic frameworks via a facile one-pot synthesis route directed by hollow transition metal nanoparticles. The homojunction is enabled by two concentric stacked nanoplates with slightly different crystal phases. The enhanced charge separation in the homojunction was visualized by in-situ surface photovoltage microscopy. Moreover, the as-prepared nanostacks displayed a visible-light-driven carbon dioxide reduction with very high carbon monooxide selectivity, and excellent stability. Our work provides a powerful platform to synthesize capable metal–organic framework complexes and sheds light on the hierarchical structure-function relationships of metal–organic frameworks.

14 SOLAR ENERGY↗
DOE OSTI2021

Solution-processable and functionalizable ultra-high molecular weight polymers via topochemical synthesis

Abstract Topochemical polymerization reactions hold the promise of producing ultra-high molecular weight crystalline polymers. However, the totality of topochemical polymerization reactions has failed to produce ultra-high molecular weight polymers that are both soluble and display variable functionality, which are restrained by the crystal-packing and reactivity requirements on their respective monomers in the solid state. Herein, we demonstrate the topochemical polymerization reaction of a family of para -azaquinodimethane compounds that undergo facile visible light and thermally initiated polymerization in the solid state, allowing for the first determination of a topochemical polymer crystal structure resolved via the cryoelectron microscopy technique of microcrystal electron diffraction. The topochemical polymerization reaction also displays excellent functional group tolerance, accommodating both solubilizing side chains and reactive groups that allow for post-polymerization functionalization. The thus-produced soluble ultra-high molecular weight polymers display superior capacitive energy storage properties. This study overcomes several synthetic and characterization challenges amongst topochemical polymerization reactions, representing a critical step toward their broader application.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

A theory for colors of strongly correlated electronic systems

Many strongly correlated transition metal insulators are colored, even though they have band gaps much larger than the highest energy photons from the visible light. An adequate explanation for the color requires a theoretical approach able to compute subgap excitons in periodic crystals, reliably and without free parameters—a formidable challenge. The literature often fails to disentangle two important factors: what makes excitons form and what makes them optically bright. We pick two archetypal cases as examples: NiO with green color and MnF 2 with pink color, and employ two kinds of ab initio many body Green’s function theories; the first, a perturbative theory based on low-order extensions of the $GW$ approximation, is able to explain the color in NiO, while the same theory is unable to explain why MnF 2 is pink. We show its color originates from higher order spin-flip transitions that modify the optical response, which is contained in dynamical mean-field theory (DMFT). We show that symmetry lowering mechanisms may determine how ‘bright’ these excitons are, but they are not fundamental to their existence.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Durability Research Is Pivotal for Perovskite Photovoltaics

Metal halide perovskite solar cells have shown promising power conversion efficiencies, but commercialization requires that decent durability is also demonstrated. Under normal operation, solar cells are subject to a complex combination of stressors, such as visible light, ultraviolet light, heat, humidity, mechanical stress and electric potential, which complicates the understanding of failure mechanisms. Existing stress tests do not act as a time machine. In new materials systems such as perovskite photovoltaics, the tests have no known relationship to field service. In this Perspective we recommend following a durability learning cycle that interleaves photovoltaic module engineering with field testing; accelerated testing; and preconditioning and performance engineering. We advocate for field testing to demonstrate real-world performance and identify field-relevant failure modes, and urge the community to develop accelerated and qualification tests that account for device metastability, variations in material composition and different/various processing methods. In conclusion, these practices are more difficult, but more important, than the simple pursuit of higher initial efficiencies.

14 SOLAR ENERGY↗
DOE OSTI2024

Dipolar spin wave packet transport in a van der Waals antiferromagnet

Antiferromagnets are promising platforms for transduction and transmission of quantum information via magnons—the quanta of spin waves—and they offer advantages over ferromagnets in regard to dissipation, speed of response and robustness to external fields. Recently, transduction was shown in a van der Waals antiferromagnet, where strong spin-exciton coupling enables readout of the amplitude and phase of coherent magnons by photons of visible light. This discovery shifts the focus of research to transmission, specifically to exploring the non-local interactions that enable magnon wave packets to propagate. Here we demonstrate that magnon propagation is mediated by long-range dipole–dipole interaction. This coupling is an inevitable consequence of fundamental electrodynamics and, as such, will likely mediate the propagation of spin at long wavelengths in the entire class of van der Waals magnets currently under investigation. In conclusion, successfully identifying the mechanism of spin propagation provides a set of optimization rules, as well as caveats, that are essential for any future applications of these promising systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Giant defect emission enhancement from ZnO nanowires through desulfurization process

Zinc oxide (ZnO) is a stable, direct bandgap semiconductor emitting in the UV with a multitude of technical applications. It is well known that ZnO emission can be shifted into the green for visible light applications through the introduction of defects. However, generating consistent and efficient green emission through this process is challenging, particularly given that the chemical or atomic origin of the green emission in ZnO is still under debate. In this work we present a new method, for which we coin term desulfurization, for creating green emitting ZnO with significantly enhanced quantum efficiency. Solution grown ZnO nanowires are partially converted to ZnS, then desulfurized back to ZnO, resulting in a highly controlled concentration of oxygen defects as determined by X-ray photoelectron spectroscopy and electron paramagnetic resonance. Using this controlled placement of oxygen vacancies we observe a greater than 40-fold enhancement of integrated emission intensity and explore the nature of this enhancement through low temperature photoluminescence experiments.

36 MATERIALS SCIENCE↗
DOE OSTI2022

All-atmospheric fabrication of Ag–Cu core–shell nanowire transparent electrodes with Haacke figure of merit >600 × 10–3 Ω−1

Abstract Transparent conducting electrodes (TCEs) are essential components in devices such as touch screens, smart windows, and photovoltaics. Metal nanowire networks are promising next-generation TCEs, but best-performing examples rely on expensive metal catalysts (palladium or platinum), vacuum processing, or transfer processes that cannot be scaled. This work demonstrates a metal nanowire TCE fabrication process that focuses on high performance and simple fabrication. Here we combined direct and plating metallization processes on electrospun nanowires. We first directly metallize silver nanowires using reactive silver ink. The silver catalyzes subsequent copper plating to produce Ag–Cu core–shell nanowires and eliminates nanowire junction resistances. The process allows for tunable transmission and sheet resistance properties by adjusting electrospinning and plating time. We demonstrate state-of-the-art, low-haze TCEs using an all-atmospheric process with sheet resistances of 0.33 Ω sq −1 and visible light transmittances of 86% (including the substrate), leading to a Haacke figure of merit of 652 × 10 –3 Ω −1 . The core–shell nanowire electrode also demonstrates high chemical and bending durability.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Advancing X-ray quantum imaging through Monte-Carlo simulations

Imaging with X-rays poses fundamental limits due to radiation damage of the highly energetic photons. This becomes problematic for sensitive biological systems such as subcellular structures. Lowering the radiation dose, without sacrificing the signal-to-noise ratio, would be desirable for any kind of imaging modalities involving X-rays. To achieve this goal, quantum imaging with entangled X-ray photons constitutes a promising route. Production of biphotons have been demonstrated in the X-ray regime by the process of Spontaneous Parametric Down-Conversion (SPDC). However, compared to SPDC in the regime of visible light, the production rate for X-ray biphotons is extremely low. With the introduction of new high average brightness X-ray sources, such as 4th generation synchrotrons and high repetition rate Free-Electron X-ray Lasers (XFEL), quantum imaging may become practical. We introduce a ray tracing approach using Monte-Carlo sampling, specifically designed for quantum imaging with entangled X-ray photons generated by SPDC. By simulation, the superior image quality of quantum over classical imaging methods is demonstrated using realistic experimental conditions available at high repetition rate XFELs. With these simulations, we can efficiently assist the design of future experiments at beam lines, which can substantially accelerate the advancement of X-ray quantum imaging and reduce costs.

Entangled Photons↗
DOE OSTI2021

Coloured low-emissivity films for building envelopes for year-round energy savings

We report that buildings are responsible for over 40% of total US energy use, of which about 40% is directly related to the operation of heating, ventilation and air-conditioning (HVAC) systems. Saving energy to heat and cool buildings would contribute substantially to sustainability. Here we propose a category of coloured low-emissivity films for building walls that constitute the main component of the building thermal envelope. We demonstrate high reflectance (~90%) in infrared wavelength range and selective reflectance in the visible light wavelength range for desired colours. These films can help minimize radiative heat exchange between the indoor and outdoor environments, thus saving energy for all-year cooling and heating while satisfying the required aesthetical effect. Simulations show that these films can help reduce heat gain and loss by up to 257.6 MJ per installation wall area annually. In the case of a typical midrise apartment building, the HVAC system can save up to 124.46 GJ (equal to 9.87% of the building’s HVAC energy consumption). By rough estimation, a global CO 2 emission reduction of 1.14 billion metric tons annually could be achieved. Our work provides insights for innovative energy-saving building envelope materials that can help achieve global carbon neutrality and sustainability.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

An electro-optical Mott neuron based on niobium dioxide

Various applications—including brain-like computing and on-chip artificial vision—increasingly demand a combination of electronic and photonic techniques. However, integrating both approaches on a single chip is challenging, and solutions typically rely on disparate components with power-hungry signal conversions. Here, in this paper, we report electro-optical Mott neurons that combine visible light emission with electrical threshold switching, as well as neuron-like oscillations. The devices are based on thin films of sputtered niobium dioxide (NbO 2 ), a Mott insulator–metal transition material, operating at room temperature and emitting light that peaks around 810 nm. Operando measurements reveal an electronic origin to the light emission: charge carrier relaxation initiated by high-field transport in the NbO 2 . Our devices combine electrical and optical functions within a single material, thereby expanding the options available for future artificial intelligence hardware.

electrical engineering↗
DOE OSTI2022

Photoinduced chemomimetic biocatalysis for enantioselective intermolecular radical conjugate addition

Exploiting nature’s catalysts for non-natural transformations that are inaccessible to chemocatalysis is highly desirable but challenging. On the one hand, the widespread nicotinamide-dependent oxidoreductases have not been utilized for single-electron-transfer-induced bimolecular cross-couplings; on the other, the addition of catalytic asymmetric radical con- jugate to terminal alkenes remains a challenge owing to strong racemic background reaction and unselective termination of prochiral radical species. Here we report a chemomimetic biocatalysitic approach for construction of alpha-carbonyl stereocentres via an unnatural intermolecular conjugate addition of N-(acyloxy)phthalimides-derived radicals with acceptor-substituted terminal alkenes, by combination of visible-light excitation and nicotinamide-dependent ketoreductases (KREDs). Based on protein crystal structure, we engineered KREDs via a semi-rational mutagenesis strategy to improve reaction outcomes with a small and high-quality variants library. Here, mechanistic investigations combining wet experiments, crystallographic studies and computational simulations demonstrate that the repurposed biocatalyst can suppress racemic background reaction and unselected side reactions, yielding enantioselectivity that is challenging to achieve by chemocatalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Elemental zoning enhances mass transport in zeolite catalysts for methanol to hydrocarbons

Mass transport limitations in zeolite catalysts pose major hurdles for their optimal performance in diverse chemical reactions. Most approaches to reduce these restrictions focus on the synthesis of either hierarchical or nanosized zeolites. Here we demonstrate that the existence of a siliceous, catalytically inactive exterior rim on ZSM-5 particles dramatically reduces the diffusion limitations, which leads to an enhanced catalyst lifetime for the methanol-to-hydrocarbon reaction. In this study, our findings reveal that binary inorganic and organic structure-directing agents enable a one-pot synthesis of Si-zoned ZSM-5 catalysts with diffusion properties that are characteristic of particles with a much smaller size. Operando ultraviolet–visible light diffuse reflectance spectroscopy reveals a marked reduction in external coking among Si-zoned samples. Molecular dynamics simulations to assess the diffusion of methanol and benzene in siliceous pores and in those with Brønsted acids reveal substantially reduced transport limitations in zoned regions, consistent with the improved catalyst activity of Si-zoned zeolites relative to that of ZSM-5 with a homogeneous acid-site distribution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Best practices for experiments and reporting in photocatalytic CO 2 reduction

Visible-light-driven conversion of CO 2 to fuels and valuable compounds has experienced tremendous activity in recent years, aiming at storing solar energy into chemical bonds using CO 2 as a renewable feedstock, ultimately at massive scale. Despite these efforts, processes and catalytic systems are still at an early stage of development, with fundamental mechanistic challenges as pre-requisites for device design. In this context, collective efforts currently necessitate the exploration of a variety of approaches. On the other hand, an alignment of practices is required to ensure robustness, precision and accuracy of the results, as well as shared metrics and tools for advancing our understanding of the necessary processes. Here, this Perspective aims to provide guidelines and a framework towards these objectives.

photocatalysis↗
DOE OSTI2025

Ptychography at all wavelengths

Ptychography is a computational imaging technique that operates across multiple wavelength regimes, from electron (picometres) to X-ray (~0.1 nm), extreme ultraviolet (~10 nm) and visible light (micrometres). By reconstructing both amplitude and phase from diffraction patterns, ptychography enables high-resolution, quantitative imaging without conventional limitations imposed by lens-based optics. Ptychography has enabled advances across a range of scales: achieving deep-sub-angstrom resolution with electron microscopy, becoming an indispensable tool at X-ray synchrotron facilities worldwide and overcoming the trade-offs between resolution and field-of-view in optical imaging. This Primer provides a unified treatment of ptychography across these wavelength regimes. First, we discuss theoretical foundations, reconstruction algorithms, experimental considerations and wavelength-specific challenges. We then give examples of raw and processed data from various configurations and wavelengths. Next, we highlight key applications of ptychography in life sciences, materials science and industry. We also discuss data standards, open-source software implementations and best practices for ensuring reproducibility across different wavelength regimes. Finally, we consider limitations and future opportunities for ptychography. Together with accompanying datasets and code implementations, this Primer aims to serve newcomers and experienced practitioners in the field, facilitating broader adoption of ptychography across different disciplines.

47 OTHER INSTRUMENTATION↗