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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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Revealing the Full Potential of Glycolated Mixed Ionic-Electronic Semiconductors – Symmetric Monomer Polymerization to Boost Electrochemical Transistor Performance
Organic electrochemical transistors (OECTs) enable the transduction of ionic signals into electronic outputs, positioning them as ideal candidates for next-generation sensing and (bio)signal processing applications. Recent years have witnessed the development of various OECT channel materials, affording insights into structural fine-tuning to achieve optimal performance and/or stability. However, homocouplings, commonly present in alternating conjugated polymers, have largely been overlooked. This study investigates the effect of homocoupling on OECT materials by employing two synthesis methods – standard Stille polymerization and an alternative symmetric approach – to create the p-type enhancement-mode benchmark polymer pgBTTT. The impact of homocoupling, and its absence, is studied by comparing the bulk properties of the two polymers and evaluating their respective OECT metrics. The new, homocoupling-free polymer exhibits a notably improved OECT performance ( μC *), mainly due to an average 3-fold increase in electronic mobility (μ).
Cross‐Equatorial Surges Boost MJO's Southward Detour Over the Maritime Continent
Abstract The influence of the cross‐equatorial northerly surge (CES) on the eastward propagation of Madden‐Julian oscillation (MJO) during boreal winter is evaluated through the analysis of the column integrated moisture budget. Results show that the CES reinforces MJO's southward detour by increasing horizontal moisture convergence over the southern Maritime Continent (MC) region. Further analysis reveals that the zonal convergence by intraseasonal zonal wind anomalies acting upon background moisture is intensified in the presence of CES events, causing a stronger convective activity in the southern MC (SMC). The stronger moisture convergence in the SMC is associated with the CES‐induced intensification of low‐level northwesterly and westerly winds, which, in turn, strengthen zonal wind convergences and positive wind‐evaporation feedbacks onto the MJO convection. An improved process understanding of the link between the CES and MJO detours can help engender improvements in extreme weather forecasts and aid investigation biases in simulating MJO in climate models.
Boosting fast energy storage by synergistic engineering of carbon and deficiency
Abstract not provided
Multi-functional anodes boost the transient power and durability of proton exchange membrane fuel cells
Abstract Proton exchange membrane fuel cells have been regarded as the most promising candidate for fuel cell vehicles and tools. Their broader adaption, however, has been impeded by cost and lifetime. By integrating a thin layer of tungsten oxide within the anode, which serves as a rapid-response hydrogen reservoir, oxygen scavenger, sensor for power demand, and regulator for hydrogen-disassociation reaction, we herein report proton exchange membrane fuel cells with significantly enhanced power performance for transient operation and low humidified conditions, as well as improved durability against adverse operating conditions. Meanwhile, the enhanced power performance minimizes the use of auxiliary energy-storage systems and reduces costs. Scale fabrication of such devices can be readily achieved based on the current fabrication techniques with negligible extra expense. This work provides proton exchange membrane fuel cells with enhanced power performance, improved durability, prolonged lifetime, and reduced cost for automotive and other applications.
Electron donation of non-oxide supports boosts O 2 activation on nano-platinum catalysts
Activation of O 2 is a critical step in heterogeneous catalytic oxidation. Here, the concept of increased electron donors induced by nitrogen vacancy is adopted to propose an efficient strategy to develop highly active and stable catalysts for molecular O 2 activation. Carbon nitride with nitrogen vacancies is prepared to serve as a support as well as electron sink to construct a synergistic catalyst with Pt nanoparticles. Extensive characterizations combined with the first-principles calculations reveal that nitrogen vacancies with excess electrons could effectively stabilize metallic Pt nanoparticles by strong p-d coupling. The Pt atoms and the dangling carbon atoms surround the vacancy can synergistically donate electrons to the antibonding orbital of the adsorbed O 2 . This synergistic catalyst shows great enhancement of catalytic performance and durability in toluene oxidation. The introduction of electron-rich non-oxide substrate is an innovative strategy to develop active Pt-based oxidation catalysts, which could be conceivably extended to a variety of metal-based catalysts for catalytic oxidation.
Multi-scale computer-aided design and photo-controlled macromolecular synthesis boosting uranium harvesting from seawater
By integrating multi-scale computational simulation with photo-regulated macromolecular synthesis, this study presents a new paradigm for smart design while customizing polymeric adsorbents for uranium harvesting from seawater. A dissipative particle dynamics (DPD) approach, combined with a molecular dynamics (MD) study, is performed to simulate the conformational dynamics and adsorption process of a model uranium grabber, i.e., PAO m -b-PPEGMA n , suggesting that the maximum adsorption capacity with atomic economy can be achieved with a preferred block ratio of 0.18. The designed polymers are synthesized using the PET-RAFT polymerization in a microfluidic platform, exhibiting a record high adsorption capacity of uranium (11.4 ± 1.2 mg/g) in real seawater within 28 days. This study offers an integrated perspective to quantitatively assess adsorption phenomena of polymers, bridging metal-ligand interactions at the molecular level with their spatial conformations at the mesoscopic level. The established protocol is generally adaptable for target-oriented development of more advanced polymers for broadened applications.
Dual-site catalysts featuring platinum-group-metal atoms on copper shapes boost hydrocarbon formations in electrocatalytic CO2 reduction
Abstract Copper-based catalyst is uniquely positioned to catalyze the hydrocarbon formations through electrochemical CO 2 reduction. The catalyst design freedom is limited for alloying copper with H-affinitive elements represented by platinum group metals because the latter would easily drive the hydrogen evolution reaction to override CO 2 reduction. We report an adept design of anchoring atomically dispersed platinum group metal species on both polycrystalline and shape-controlled Cu catalysts, which now promote targeted CO 2 reduction reaction while frustrating the undesired hydrogen evolution reaction. Notably, alloys with similar metal formulations but comprising small platinum or palladium clusters would fail this objective. With an appreciable amount of CO-Pd 1 moieties on copper surfaces, facile CO * hydrogenation to CHO * or CO-CHO * coupling is now viable as one of the main pathways on Cu(111) or Cu(100) to selectively produce CH 4 or C 2 H 4 through Pd-Cu dual-site pathways. The work broadens copper alloying choices for CO 2 reduction in aqueous phases.
Surface-binding molecular multipods strengthen the halide perovskite lattice and boost luminescence
Reducing the size of perovskite crystals to confine excitons and passivating surface defects has fueled a significant advance in the luminescence efficiency of perovskite light-emitting diodes (LEDs). However, the persistent gap between the optical limit of electroluminescence efficiency and the photoluminescence efficiency of colloidal perovskite nanocrystals (PeNCs) suggests that defect passivation alone is not sufficient to achieve highly efficient colloidal PeNC-LEDs. Here, we present a materials approach to controlling the dynamic nature of the perovskite surface. Our experimental and theoretical studies reveal that conjugated molecular multipods (CMMs) adsorb onto the perovskite surface by multipodal hydrogen bonding and van der Waals interactions, strengthening the near-surface perovskite lattice and reducing ionic fluctuations which are related to nonradiative recombination. The CMM treatment strengthens the perovskite lattice and suppresses its dynamic disorder, resulting in a near-unity photoluminescence quantum yield of PeNC films and a high external quantum efficiency (26.1%) of PeNC-LED with pure green emission that matches the Rec.2020 color standard for next-generation vivid displays.
Single-atom Zr promoter boosts oxygen activation on ceria-supported Pt catalysts
Activation of surface lattice oxygen and chemisorbed oxygen on catalyst surfaces constitutes a pivotal step in heterogeneous oxidative catalysis. Herein, we report a strategy for enhancing oxygen activation by rational design of catalysts with single-atom promoters. Single-site Zr species in CeO 2 (Zr 1 -CeO 2 ) are synthesized using the atom-trapping method. The Zr 1 -CeO 2 -supported Pt catalyst exhibits enhanced catalytic performance over the CeO 2 -supported Pt catalyst in the oxidation of CO, C 3 H 8 , and C 3 H 6 , achieving significantly lower T 50 values (temperature required to reach 50% conversion). This enhanced catalytic activity is attributed to the formation of an asymmetric Zr 1 -O-Pt 1 structure, which favors the activation of the adjacent surface lattice oxygen and chemisorbed molecular oxygen. This work exemplifies that incorporating single-site atoms into oxide support facilitates oxygen activation, providing new insights into the role of atomically dispersed promoters in heterogeneous catalysis.
Sub-angstrom strain in high-entropy intermetallic boosts the oxygen reduction reaction in fuel cell cathodes
The strain effect of high-entropy intermetallic (HEI) catalysts on oxygen reduction reaction (ORR) performance remains largely unexplored, primarily due to the significant challenges associated with characterizing and calculating the intricate local coordination environments. Here, we design a nitrogen (N)-doped L1 0 -ordered PtCoNiFeCu intermetallic catalyst supported on Ketjenblack carbon (N-HEI/KB), and reveal the origin of the sub-angstrom strain in N-HEI and its impact on ORR performance by combining atomic-scale characterization and theoretical calculations. The synergistic interplay of the sub-angstrom strain, the pinning effect of metal-N bonds, and the high-entropy effect contribute to the competitive stability of N-HEI/KB catalysts, providing high current density of 1388 mA cm -2 at 0.7 V after 90,000 cycles even under harsh heavy-duty vehicle conditions. These findings broaden the avenues for designing high-performance high-entropy intermetallic cathode electrocatalysts.
Boosting the signal-to-noise of low-field MRI with deep learning image reconstruction
Recent years have seen a resurgence of interest in inexpensive low magnetic field (< 0.3 T) MRI systems mainly due to advances in magnet, coil and gradient set designs. Most of these advances have focused on improving hardware and signal acquisition strategies, and far less on the use of advanced image reconstruction methods to improve attainable image quality at low field. We describe here the use of our end-to-end deep neural network approach (AUTOMAP) to improve the image quality of highly noise-corrupted low-field MRI data. We compare the performance of this approach to two additional state-of-the-art denoising pipelines. We find that AUTOMAP improves image reconstruction of data acquired on two very different low-field MRI systems: human brain data acquired at 6.5 mT, and plant root data acquired at 47 mT, demonstrating SNR gains above Fourier reconstruction by factors of 1.5- to 4.5-fold, and 3-fold, respectively. In these applications, AUTOMAP outperformed two different contemporary image-based denoising algorithms, and suppressed noise-like spike artifacts in the reconstructed images. The impact of domain-specific training corpora on the reconstruction performance is discussed. The AUTOMAP approach to image reconstruction will enable significant image quality improvements at low-field, especially in highly noise-corrupted environments.
VpROM: a novel variational autoencoder-boosted reduced order model for the treatment of parametric dependencies in nonlinear systems
Reduced Order Models (ROMs) are of considerable importance in many areas of engineering in which computational time presents difficulties. Established approaches employ projection-based reduction, such as Proper Orthogonal Decomposition. The limitation of the linear nature of such operators is typically tackled via a library of local reduction subspaces, which requires the assembly of numerous local ROMs to address parametric dependencies. Our work attempts to define a more generalisable mapping between parametric inputs and reduced bases for the purpose of generative modeling. We propose the use of Variational Autoencoders (VAEs) in place of the typically utilised clustering or interpolation operations, for inferring the fundamental vectors, termed as modes, which approximate the manifold of the model response for any and each parametric input state. The derived ROM still relies on projection bases, built on the basis of full-order model simulations, thus retaining the imprinted physical connotation. However, it additionally exploits a matrix of coefficients that relates each local sample response and dynamics to the global phenomena across the parametric input domain. The VAE scheme is utilised for approximating these coefficients for any input state. This coupling leads to a high-precision low-order representation, which is particularly suited for problems where model dependencies or excitation traits cause the dynamic behavior to span multiple response regimes. Moreover, the probabilistic treatment of the VAE representation allows for uncertainty quantification on the reduction bases, which may then be propagated to the ROM response. The performance of the proposed approach is validated on an open-source simulation benchmark featuring hysteresis and multi-parametric dependencies, and on a large-scale wind turbine tower characterised by nonlinear material behavior and model uncertainty.
A molecular sieve boosts perovskite stability
Highly efficient and stable perovskite solar cells are fabricated by introducing a molecular sieve which finely controls the 2D/3D heterointerface reactions.
Boosting the activity of transition metal carbides towards methane activation by nanostructuring
The interaction of methane with pristine surfaces of bulk MoC and Mo 2 C is known to be weak. In contrast, a series of X-ray photoelectron spectroscopy (XPS) experiments, combined with thermal desorption mass spectroscopy (TDS), for MoC y (y = 0.5–1.3) nanoparticles supported on Au(111)—which is completely inert towards CH 4 —show that these systems adsorb and dissociate CH 4 at room temperature and low CH 4 partial pressure. This industrially-relevant finding has been further investigated with accurate density functional theory (DFT) based calculations on a variety of MoC y supported model systems. The DFT calculations reveal that the MoC y /Au(111) systems can feature low C–H bond scission energy barriers, smaller than the CH 4 adsorption energy. Our theoretical results for bulk surfaces of Mo 2 C and MoC show that a simple Brønsted–Evans–Polanyi (BEP) relationship holds for C–H bond scission on these systems. However, this is not the case for methane activation on the MoC y nanoparticles as a consequence of their unique electronic and chemical properties. Finally, the discovery that supported molybdenum carbide nanoparticles are able to activate methane at room temperature paves the road towards the design of a new family of active carbide catalysts for methane activation and valorisation, with important implications in climate change mitigation and carbon cycle closure.
Boosting the cycling stability of Ni-rich layered oxide cathode by dry coating of ultrastable Li 3 V 2 (PO 4 ) 3 nanoparticles
Nickel (Ni)-rich layered oxides such as LiNi 0.6 Co 0.2 Mn 0.2 O 2 (NCM622) represent one of the most promising candidates for next-generation high-energy lithium-ion batteries (LIBs). However, the pristine Ni-rich cathode materials usually suffer from poor structural stability during cycling. In this work, we demonstrate a simple but effective approach to improve the cycling stability of the NCM622 cathode by dry coating of ultrastable Li 3 V 2 (PO 4 ) 3 -carbon (LVP-C) nanoparticles, which leads to a robust composite cathode (NCM622/LVP-C) without sacrificing the specific energy density compared with pristine NCM622. The optimal NCM622/LVP-C composite presents a high specific capacity of 162 mA h g -1 at 0.5 C and excellent cycling performance with 85.0% capacity retention after 200 cycles at 2 C, higher than that of the pristine NCM622 (67.6%). Systematic characterization confirms that the LVP-C protective layer can effectively reduce the side reactions, restrict the cation mixing of NCM622 and improve its structural stability. Moreover, the NCM622/LVP-C||graphite full cells also show a commercial-level capacity of 3.2 mA h cm -2 and much improved cycling stability compared with NCM622/LVP-C||graphite full cells, indicating the great promise for low-cost, high-capacity and long-life LIBs.
Boosting solid oxide fuel cell performance via electrolyte thickness reduction and cathode infiltration
Increasing the power density and reducing the operating temperature of solid oxide fuel cells (SOFCs) is important for improving commercial viability. Here we discuss two strategies for achieving such improvements in Ni–YSZ supported SOFCs – electrolyte thickness reduction and cathode infiltration. Microstructural and electrochemical results are presented showing the effect of reducing YSZ/GDC electrolyte thickness from 8 to 2.5 μm, and the effect of PrO x infiltration into the LSCF–GDC cathode. Both of these measures are effective, particularly at lower temperatures, leading to an increase in the maximum power density at 650 °C from 0.4 to 0.95 W cm –2 , for example. Electrochemical impedance spectroscopy utilizing subtractive analysis shows that PrO x enhances the cathode charge transfer process. Reducing the electrolyte thickness reduces not only the cell ohmic resistance but also the electrode polarization resistance. Furthermore, the latter effect appears to be an artifact associated with a slight increase in the steam partial pressure at the anode due to minor gas leakage across the thinner electrolyte.