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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 1,765 records · Page 98
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Rational Regulation of Layer‐by‐Layer Processed Active Layer via Trimer‐Induced Pre‐Swelling Strategy for Efficient and Robust Thick‐Film Organic Solar Cells

Thick-film (>300 nm) organic solar cells (OSCs) have garnered intensifying attention due to their compatibility with commercial roll-to-roll printing technology for the large-scale continuous fabrication process. However, due to the uncontrollable donor/acceptor (D/A) arrangement in thick-film condition, the restricted exciton splitting and severe carrier traps significantly impede the photovoltaic performance and operability. For this work, combined with layer-by-layer deposition technology, a twisted 3D star-shaped trimer (BTT-Out) is synthesized to develop a trimer-induced pre-swelling (TIP) strategy, where the BTT-Out is incorporated into the buried D18 donor layer to enable the fabrication of thick-film OSCs. The integrated approach characterizations reveal that the exceptional configuration and spontaneous self-organization behavior of BTT-Out trimer could pre-swell the D18 network to facilitate the acceptor's infiltration and accelerate the formation of D/A interfaces. This enhancement triggers the elevated polarons formation with amplified hole-transfer kinetics, which is essential for the augmented exciton splitting efficiency. Furthermore, the regulated swelling process can initiate the favorable self-assembly of L8-BO acceptors, which would ameliorate carrier transport channels and mitigate carrier traps. As a result, the TIP-modified thin-film OSC devices achieve the champion performance of 20.3% (thin-film) and 18.8% (thick-film) with upgraded stability, among one of the highest performances reported of thick-film OSCs.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Methylammonium Lead Tribromide Single Crystal Detectors towards Robust Gamma-Ray Photon Sensing

In recent years, hybrid perovskite single crystalline solid-state detectors have shown promise in γ-ray spectroscopy. Here, the γ-ray photon induced electrical pulses are investigated, which are produced by perovskite solid-state detectors made with the commonly used methylammonium lead tribromide crystals with chlorine incorporation. Under low electric field detector operation, slow pulses generated by γ-rays with average rise times of 65 µs are observed, which decreases to 20 µs when a higher electrical field of 500 V cm -1 is applied. However, the baseline becomes noisy quickly, which prevents collection of clean pulses for spectra construction. Further, by systematically measuring the temperature dependence and current–voltage characteristics, such instability is attributed to the local ion migration under electrical field creating a fluctuating dark noise, which presents a major challenge in perovskite γ-ray detector technologies. It is demonstrated that cycling the bias between positive and negative polarity can stabilize the detector, allowing for longer periods of pulse accumulation for generating energy resolved spectra with resolutions of ≈35% at 59.6 keV and ≈25% at 662 keV at room temperature. The study indicates that the main limiting factors of perovskite-based γ-ray detectors are slow rise times and bias instability. Finally, these challenges must be properly addressed to achieve reproducible, high-resolution γ-ray detection.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Bioinspired Macrocyclic Molecule Supported Two‐Dimensional Lamellar Membrane with Robust Interlayer Structure for High‐Efficiency Nanofiltration

Abstract 2D lamellar membranes (2DLMs) are used for efficient desalination and nanofiltration. However, weak interactions between adjacent stacked nanosheets result in susceptibility to swelling that limits practical applicability. Inspired by the super adhesion of multi‐point suction cups on octopus tentacles, a 2DLM is constructed from Ti 3 C 2 T x MXene supported by the macrocyclic “multi‐point” molecule cucurbit[5]uril (CB5) and demonstrated for nanofiltration of methyl blue (MB) and enrichment of uranyl carbonate. Experimental results and density functional theory calculations indicate that CB5 rivets to the surface of the nanoflakes through strong stable interactions between its multiple binding sites and surface hydroxyl functional groups on MXene nanosheets. This novel 2DLM exhibits excellent nanofiltration performance (69 L m −2 h −1 bar −1 permeance with 93.6% rejection for MB) and can be recycled at least 30 times without significant degradation. The 2DLM exhibits excellent swelling resistance at high salinity, with a demonstration of selective enrichment of uranyl carbonate from artificial water and natural seawater. The results provide a new strategy for constructing highly stable 2DLMs with interlayer spacing controllable from sub‐nano to nanometer scales, for size‐selective sieving of molecules and ions, high‐efficiency nanofiltration, and other applications.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2025

Revealing Robust Room Temperature Ferromagnetism in Gd‐Doped Few‐Layered MoS 2 Thin Films

2D MoS 2 holds great promise for spintronics, yet is limited by intrinsic diamagnetism. This study demonstrates inducing ferromagnetic behavior in MoS 2 films doped with 0.47% Gd, achieving an ultrahigh saturation magnetization of 454 emu/cm 3 in a few‐layered film over 11‐times higher than bulk films (40 nm). Raman spectroscopy, X‐ray photoelectron spectroscopy, X‐ray magnetic circular dichroism, and density functional theory (DFT) calculations reveal an interplay between Gd dopants and Mo, S vacancies (V 1Mo+2S ), leading to the formation of bound magnetic polarons (BMPs) that drive ferromagnetic ordering. H 2 S annealing and DFT calculations reveal that defect healing reduces the saturation magnetization by 83%. High sulfur migration barrier in few‐layered films helps preserve BMPs, thereby sustaining ferromagnetism, whereas lower migration barriers in bulk films lead to suppression. These findings highlight the synergy between Gd doping and defect engineering in achieving ultrahigh room‐temperature ferromagnetism, offering a scalable strategy for developing high‐performance 2D magnetic materials for spintronic applications.

36 MATERIALS SCIENCE↗
DOE OSTI2016

A Highly Efficient and Robust Nanofiber Cathode for Solid Oxide Fuel Cells

(La 0.6 Sr 0.4 ) 0.95 Co 0.2 Fe 0.8 O 3+δ nanofiber cathode prepared by electrospinning demonstrates excellent oxygen reduction reaction (ORR) activity, as reflected by reduced polarization resistance and diminished activation energy. ORR enhancement can be attributed to the efficient mass/charge transfer. Furthermore, the nanofiber electrode shows good durability under operation conditions of solid oxide fuel cells.

25 ENERGY STORAGE↗
DOE OSTI2018

Structurally Ordered Fe 3 Pt Nanoparticles on Robust Nitride Support as a High Performance Catalyst for the Oxygen Reduction Reaction

Abstract The commercialization of fuel cell technologies requires a significant reduction in the amount of expensive platinum catalyst in the cathode while still maintaining high catalytic activity and stability. Herein a cost‐effective, highly durable, and efficient catalyst consisting of ordered Fe 3 Pt nanoparticles supported by mesoporous Ti 0.5 Cr 0.5 N (Fe 3 Pt/Ti 0.5 Cr 0.5 N) is demonstrated. The Fe 3 Pt/Ti 0.5 Cr 0.5 N catalyst exhibits a five‐fold increase in mass activity relative to a Pt/C catalyst at 0.9 V for the oxygen reduction reaction. More importantly, the catalyst shows a minimal loss of activity after 5000 potential cycles (9.7%). The enhanced activity of the ordered Fe 3 Pt/Ti 0.5 Cr 0.5 N catalyst, in combination with its enhanced stability, makes it very promising for the development of new cathode catalysts for fuel cells.

Liu, Quanbing↗
DOE OSTI2018

Native Vacancy Enhanced Oxygen Redox Reversibility and Structural Robustness

Cathode materials with high energy density, long cycle life, and low cost are of top priority for energy storage systems. The Li–rich transition metal (TM) oxides achieve high specific capacities by redox reactions of both the TM and oxygen ions. However, the poor reversible redox reaction of the anions results in severe fading of the cycling performance. Herein, the vacancy–containing Na 4/7 [Mn 6/7 (Mn) 1/7 ]O 2 (Mn for vacancies in the Mn—O slab) is presented as a novel cathode material for Na–ion batteries. The presence of native vacancies endows this material with attractive properties including high structural flexibility and stability upon Na–ion extraction and insertion and high reversibility of oxygen redox reaction. Synchrotron X–ray absorption near edge structure and X–ray photoelectron spectroscopy studies demonstrate that the charge compensation is dominated by the oxygen redox reaction and Mn 3+ /Mn 4+ redox reaction separately. In situ synchrotron X–ray diffraction exhibits its zero–strain feature during the cycling. Density functional theory calculations further deepen the understanding of the charge compensation by oxygen and manganese redox reactions and the immobility of the Mn ions in the material. Furthermore, these findings provide new ideas on searching for and designing materials with high capacity and high structural stability for novel energy storage systems.

25 ENERGY STORAGE↗
DOE OSTI2015

Chemo‐ and Regioselective Hydrogenolysis of Diaryl Ether C−O Bonds by a Robust Heterogeneous Ni/C Catalyst: Applications to the Cleavage of Complex Lignin‐Related Fragments

Abstract We report the chemo‐ and regioselective hydrogenolysis of the C−O bonds in di‐ ortho ‐substituted diaryl ethers under the catalysis of a supported nickel catalyst. The catalyst comprises heterogeneous nickel particles supported on activated carbon and furnishes arenes and phenols in high yields without hydrogenation. The high thermal stability of the embedded metal particles allows C−O bond cleavage to occur in highly substituted diaryl ether units akin to those in lignin. Preliminary mechanistic experiments show that this catalyst undergoes sintering less readily than previously reported catalyst particles that form from a solution of [Ni(cod) 2 ].

Gao, Fang↗
DOE OSTI2017

Bimetallic Ag‐Pt Sub‐nanometer Supported Clusters as Highly Efficient and Robust Oxidation Catalysts

Abstract A combined experimental and theoretical investigation of Ag‐Pt sub‐nanometer clusters as heterogeneous catalysts in the CO→CO 2 reaction (COox) is presented. Ag 9 Pt 2 and Ag 9 Pt 3 clusters are size‐selected in the gas phase, deposited on an ultrathin amorphous alumina support, and tested as catalysts experimentally under realistic conditions and by first‐principles simulations at realistic coverage. In situ GISAXS/TPRx demonstrates that the clusters do not sinter or deactivate even after prolonged exposure to reactants at high temperature, and present comparable, extremely high COox catalytic efficiency. Such high activity and stability are ascribed to a synergic role of Ag and Pt in ultranano‐aggregates, in which Pt anchors the clusters to the support and binds and activates two CO molecules, while Ag binds and activates O 2 , and Ag/Pt surface proximity disfavors poisoning by CO or oxidized species.

Negreiros, Fabio R.↗
DOE OSTI2021

Tailoring the Local Environment of Platinum in Single‐Atom Pt 1 /CeO 2 Catalysts for Robust Low‐Temperature CO Oxidation

Abstract A single‐atom Pt 1 /CeO 2 catalyst formed by atom trapping (AT, 800 °C in air) shows excellent thermal stability but is inactive for CO oxidation at low temperatures owing to over‐stabilization of Pt 2+ in a highly symmetric square‐planar Pt 1 O 4 coordination environment. Reductive activation to form Pt nanoparticles (NPs) results in enhanced activity; however, the NPs are easily oxidized, leading to drastic activity loss. Herein we show that tailoring the local environment of isolated Pt 2+ by thermal‐shock (TS) synthesis leads to a highly active and thermally stable Pt 1 /CeO 2 catalyst. Ultrafast shockwaves (>1200 °C) in an inert atmosphere induced surface reconstruction of CeO 2 to generate Pt single atoms in an asymmetric Pt 1 O 4 configuration. Owing to this unique coordination, Pt 1 δ+ in a partially reduced state dynamically evolves during CO oxidation, resulting in exceptional low‐temperature performance. CO oxidation reactivity on the Pt 1 /CeO 2 _TS catalyst was retained under oxidizing conditions.

Jiang, Dong↗
DOE OSTI2022

High‐Capacity Splitting of Mono‐ and Dibranched Hexane Isomers by a Robust Zinc‐Based Metal–Organic Framework

Abstract High‐efficiency separation of C 6 alkanes, particularly the mono‐ and dibranched isomers by using porous solids, is of paramount significance in the petrochemical industry and, remains a daunting challenge. In this work, we report the complete separation of linear/monobranched hexanes from their dibranched isomers through selective size‐exclusion by a microporous MOF, Zn‐tcpt (H 3 tcpt=2,4,6‐tris(4‐carboxyphenoxy)‐1,3,5‐triazine), with a two‐fold interpenetrated structure of hms nets. Importantly, its adsorption capacity and selectivity are notably higher than those of the previously reported adsorbents that can split mono‐ and dibranched alkane isomers. Dynamic breakthrough measurements verify the excellent separation of C 6 alkane isomers by Zn‐tcpt, and the size‐exclusion based separation mechanism has been confirmed by ab initio materials modeling. The high‐efficiency separation of alkane isomers by Zn‐tcpt can be attributed to its optimal pore dimensions as well as high porosity.

Yu, Liang↗
DOE OSTI2015

Chemo‐ and Regioselective Hydrogenolysis of Diaryl Ether C−O Bonds by a Robust Heterogeneous Ni/C Catalyst: Applications to the Cleavage of Complex Lignin‐Related Fragments

Abstract We report the chemo‐ and regioselective hydrogenolysis of the C−O bonds in di‐ ortho ‐substituted diaryl ethers under the catalysis of a supported nickel catalyst. The catalyst comprises heterogeneous nickel particles supported on activated carbon and furnishes arenes and phenols in high yields without hydrogenation. The high thermal stability of the embedded metal particles allows C−O bond cleavage to occur in highly substituted diaryl ether units akin to those in lignin. Preliminary mechanistic experiments show that this catalyst undergoes sintering less readily than previously reported catalyst particles that form from a solution of [Ni(cod) 2 ].

Gao, Fang↗
DOE OSTI2021

Tailoring the Local Environment of Platinum in Single-Atom Pt 1 /CeO 2 Catalysts for Robust Low-Temperature CO Oxidation

A single-atom Pt 1 /CeO 2 catalyst formed by atom trapping (AT, 800 degrees C in air) shows excellent thermal stability but is inactive for CO oxidation at low temperatures owing to over-stabilization of Pt 2+ in a highly symmetric square-planar Pt 1 O 4 coordination environment. Reductive activation to form Pt nanoparticles (NPs) results in enhanced activity; however, the NPs are easily oxidized, leading to drastic activity loss. In this work, we show that tailoring the local environment of isolated Pt 2+ by thermal-shock (TS) synthesis leads to a highly active and thermally stable Pt 1 /CeO 2 catalyst. Ultrafast shockwaves (>1200 degrees C) in an inert atmosphere induced surface reconstruction of CeO 2 to generate Pt single atoms in an asymmetric Pt 1 O 4 configuration. Owing to this unique coordination, Pt 1 δ+ in a partially reduced state dynamically evolves during CO oxidation, resulting in exceptional low-temperature performance. CO oxidation reactivity on the Pt 1 /CeO 2 _TS catalyst was retained under oxidizing conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

High–Capacity Splitting of Mono– and Dibranched Hexane Isomers by a Robust Zinc–Based Metal–Organic Framework

High-efficiency separation of C 6 alkanes, particularly the mono- and dibranched isomers by using porous solids, is of paramount significance in the petrochemical industry and, remains a daunting challenge. In this work, we report the complete separation of linear/monobranched hexanes from their dibranched isomers through selective size-exclusion by a microporous MOF, Zn-tcpt (H3tcpt=2,4,6-tris(4-carboxyphenoxy)-1,3,5-triazine), with a two-fold interpenetrated structure of hms nets. Importantly, its adsorption capacity and selectivity are notably higher than those of the previously reported adsorbents that can split mono- and dibranched alkane isomers. Dynamic breakthrough measurements verify the excellent separation of C 6 alkane isomers by Zn-tcpt, and the size-exclusion based separation mechanism has been confirmed by ab initio materials modeling. Furthermore, the high-efficiency separation of alkane isomers by Zn-tcpt can be attributed to its optimal pore dimensions as well as high porosity.

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

Linker Vacancy Engineering of a Robust ftw–type Zr–MOF for Hexane Isomers Separation

Discrimination of physically similar molecules by porous solids represents an important yet challenging task in industrially relevant chemical separations. Precisely controlled pore dimension and/or tailored pore surface functionality are crucial to achieve high-efficiency separation. Metal-organic frameworks (MOFs) are promising candidates for these challenging separations in light of their structural diversity as well as highly adjustable pore dimension/functionality. We report here a microporous, ftw-type Zr-based MOF structure, HIAM-410 (HIAM=Hoffmann Institute of Advanced Materials), built on hexanuclear Zr 6 cluster and pyrene-1,3,6,8-tetracarboxylate (ptc 4– ). Its crystallographic structure has been determined using continuous rotation electron diffraction (cRED) technique combined with Rietveld refinement against powder X-ray diffraction data, aided by low-dose high-resolution transmission electron microscopy (HRTEM) imaging. The compound features exceptional framework stability that is comparable to the prototype MOF UiO-66. Interestingly, the linker vacancies in the pristine MOF structure could be partially restored by post-synthetic linker insertion. Its separation capability of hexane isomers is enhanced substantially upon the linker vacancy engineering. As a result, the restored structure exhibits efficient splitting of monobranched and dibranched hexane isomers at both room temperature and industrially relevant temperature.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Circumventing Radical Generation on Fe–V Atomic Pair Catalyst for Robust Oxygen Reduction and Zinc–Air Batteries

Iron–nitrogen–carbon (Fe–N–C) catalysts are considered the most active platinum-free alternative for oxygen reduction reaction (ORR), yet the generated reactive oxygen species (ROS) from general mechanistic pathway rapidly impair the ORR activity and stability of Fe–N–C. Herein, we establish and report an ORR pathway-switching strategy to circumvent ROS generation and fundamentally improve the activity and stability of Fe–N–C via DFT guided catalyst design. The constructed Fe–V atomic pair catalyst (Fe 1 V 1 -NC) with N 2 Fe-N 2 -VN 2 configuration enables side-on adsorption of O 2 and subsequent direct-breaking of the O═O bond to form O*, thereby avoiding the formation of ROS radicals. Importantly, there is intersite electron interaction between FeN 4 and VN 4 , which further boosts the ORR activity. Consequently, Fe 1 V 1 -NC exhibits outstanding ORR activity with onset and half-wave (E 1/2 ) potentials at 1.02 and 0.89 V versus RHE, respectively, in 0.1 M KOH. Record-high stability is achieved on Fe 1 V 1 -NC with a minimal decay in E 1/2 by 16 mV over 50000 cycles, surpassing Fe–N–C counterpart and most of the catalysts reported to date. The Fe 1 V 1 -NC-based zinc-air battery reported here demonstrates exceptional durability up to 400 h at 10 mA·cm −2 . This work identifies the intrinsic correlation between ORR pathway, activity, and stability, advancing development of stable catalytic systems.

Fe-N-C↗
DOE OSTI2026

Robustness of the Ensemble Score Filter to the Type of Assimilated Observation Networks

Recent advances in data assimilation (DA) have focused on developing more flexible approaches that can better accommodate nonlinearities in models and observations. However, it remains unclear how the performance of these advanced methods depends on the observation network characteristics. In this study, we present initial experiments with the surface quasi‐geostrophic model, in which we compare a recently developed ensemble filter using score‐based diffusion models with the standard Local Ensemble Transform Kalman Filter (LETKF). Our results show that the analysis solutions respond differently to the number, spatial distribution, and nonlinear fraction of assimilated observations. We also find notable changes in the multiscale characteristics of the analysis errors. Given that standard DA techniques will eventually be replaced by more advanced methods, we hope this study sets the ground for future efforts to reassess the value of Earth observing systems in the context of newly emerging algorithms.

97 MATHEMATICS AND COMPUTING↗