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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 991 records · Page 55
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Design and Synthesis of PtPdNiCoMn High‐Entropy Alloy Electrocatalyst for Enhanced Alkaline Hydrogen Evolution Reaction: A Theoretically Supported Predictive Design Approach

Electrocatalytic hydrogen generation requires a multifunctional electrocatalyst with abundant active sites to drive multielectron transfer reactions. High entropy alloys (HEA) are five or more-elements with high configurational entropy are considered unique materials for next-generation electrocatalysts. Here, in this work, based on new screening guidelines for catalyst selections that combine density-functional theory calculated Gibbs formation-enthalpy with bond length and electronegativity variance, a novel HEA electrocatalyst consisting of five elements, namely, Pt, Pd, Ni, Co, and Mn has been designed. By simple room temperature electrodeposition, the designed catalyst is prepared and its hydrogen evolution reaction (HER) is explored and validated through experimental and theoretical approaches. The HEA demonstrated a superior HER activity with an overpotential of 22.6 mV at -10 mA cm -2 which outperforms Pt/C commercial catalyst. No evident degradation of the material is detected even after 100 hours of continuous operation under high current density. Moreover, the HEA has shown exceptional performance in harsh electrolyte conditions such as in simulated seawater and actual seawater. Remarkably, the density-functional theory calculated Gibbs formation-enthalpy is small (≈0 eV) compared to Pt/C placing the new HEA near the apex of Trasatti's model of Volcano plot, which is also suggestive of superior HER activity.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Guanidinium-Assisted Surface Matrix Engineering for Highly Efficient Perovskite Quantum Dot Photovoltaics

Metal halide perovskite quantum dots (Pe-QDs) are of great interest in new-generation photovoltaics (PVs). However, it remains challenging in the construction of conductive and intact Pe-QD films to maximize their functionality. Herein, a ligand-assisted surface matrix strategy to engineer the surface and packing states of Pe-QD solids is demonstrated by a mild thermal annealing treatment after ligand exchange processing (referred to as “LE-TA”) triggered by guanidinium thiocyanate. The “LE-TA” method induces the formation of surface matrix on CsPbI 3 QDs, which is dominated by the cationic guanidinium (GA+) rather than the SCN-, maintaining the intact cubic structure and facilitating interparticle electrical interaction of QD solids. Consequently, the GA-matrix-confined CsPbI 3 QDs exhibit remarkably enhanced charge mobility and carrier diffusion length compared to control ones, leading to a champion power conversion efficiency of 15.21% when assembled in PVs, which is one of the highest among all Pe-QD solar cells. Additionally, the “LE-TA” method shows similar effects when applied to other Pe-QD PV systems like CsPbBr 3 and FAPbI 3 (FA = formamidinium), indicating its versatility in regulating the surfaces of various Pe-QDs. This work may afford new guidelines to construct electrically conductive and structurally intact Pe-QD solids for efficient optoelectronic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Orbital Angular Momentum from Self‐Assembled Concentric Nanoparticle Rings

Abstract Ring‐shaped nanostructures can focus, filter, and manipulate electromagnetic waves, but are challenging to incorporate into devices using standard nanofabrication techniques. Directed self‐assembly (DSA) of block copolymers (BCPs) on lithographically patterned templates has successfully been used to fabricate concentric rings and spirals as etching masks. However, this method is limited by BCP phase behavior and material selection. Here, a straightforward approach to generate ring‐shaped nanoparticle assemblies in thin films of supramolecular nanocomposites is demonstrated. DSA is used to guide the formation of concentric rings with radii spanning 150–1150 nm and ring widths spanning 30–60 nm. When plasmonic nanoparticles are used, ring nanodevice arrays can be fabricated in one step, and the completed devices produce high‐quality orbital angular momentum (OAM). Nanocomposite DSA simplifies and streamlines nanofabrication by producing metal structures without etching or deposition steps; it also introduces interparticle coupling as a new design axis. Detailed analysis of the nanoparticle ring assemblies confirms that the supramolecular system self‐regulates the spatial distribution of its components, and thus exhibits a degree of flexibility absent in DSA of BCPs alone, where structures are determined by polymer‐pattern incommensurability. The present studies also provide guidelines for developing self‐regulating DSA as an alternative to incommensurability‐driven methods.

Vargo, Emma↗
DOE OSTI2022

Hidden Local Symmetry Breaking in Silver Diamondoid Compounds is Root Cause of Ultralow Thermal Conductivity

Typically, conventional structure transitions occur from a low symmetry state to a higher symmetry state upon warming. In this work, an unexpected local symmetry breaking in the tetragonal diamondoid compound AgGaTe 2 is reported, which, upon warming, evolves continuously from an undistorted ground state to a locally distorted state while retaining average crystallographic symmetry. This is a rare phenomenon previously referred to as emphanisis. This distorted state, caused by the weak sd 3 orbital hybridization of tetrahedral Ag atoms, causes their displacement off the tetrahedron center and promotes a global distortion of the crystal structure resulting in strong acoustic–optical phonon scattering and an ultralow lattice thermal conductivity of 0.26 W m –1 K –1 at 850 K in AgGaTe 2 . Here, the findings explain the underlying reason for the unexpectedly low thermal conductivities of silver-based compounds compared to copper-based analogs and provide a guideline to suppressing heat transport in diamondoid and other materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

The Third Dimension of Ferroelectric Domain Walls

Abstract Ferroelectric domain walls are quasi‐2D systems that show great promise for the development of nonvolatile memory, memristor technology, and electronic components with ultrasmall feature size. Electric fields, for example, can change the domain wall orientation relative to the spontaneous polarization and switch between resistive and conductive states, controlling the electrical current. Being embedded in a 3D material, however, the domain walls are not perfectly flat and can form networks, which leads to complex physical structures. In this work, the importance of the nanoscale structure for the emergent transport properties is demonstrated, studying electronic conduction in the 3D network of neutral and charged domain walls in ErMnO 3 . By combining tomographic microscopy techniques and finite element modeling, the contribution of domain walls within the bulk is clarified and the significance of curvature effects for the local conduction is shown down to the nanoscale. The findings provide insights into the propagation of electrical currents in domain wall networks, reveal additional degrees of freedom for their control, and provide quantitative guidelines for the design of domain‐wall‐based technology.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Emergent Magnetic States and Tunable Exchange Bias at 3d Nitride Heterointerfaces

Abstract Interfacial magnetism stimulates the discovery of giant magnetoresistance (MR) and spin–orbital coupling across the heterointerfaces, facilitating the intimate correlation between spin transport and complex magnetic structures. Over decades, functional heterointerfaces composed of nitrides have seldom been explored due to the difficulty in synthesizing high‐quality nitride films with correct compositions. Here, the fabrication of single‐crystalline ferromagnetic Fe 3 N thin films with precisely controlled thicknesses is reported. As film thickness decreases, the magnetization dramatically deteriorates, and the electronic state changes from metallic to insulating. Strikingly, the high‐temperature ferromagnetism is maintained in a Fe 3 N layer with a thickness down to 2 u.c. (≈8 Å). The MR exhibits a strong in‐plane anisotropy; meanwhile, the anomalous Hall resistivity reverses its sign when the Fe 3 N layer thickness exceeds 5 u.c. Furthermore, a sizable exchange bias is observed at the interfaces between a ferromagnetic Fe 3 N and an antiferromagnetic CrN. The exchange bias field and saturation moment strongly depend on the controllable bending curvature using the cylinder diameter engineering technique, implying the tunable magnetic states under lattice deformation. This work provides a guideline for exploring functional nitride films and applying their interfacial phenomena for innovative perspectives toward practical applications.

Jin, Qiao↗
DOE OSTI2024

The Defects Genome of Janus Transition Metal Dichalcogenides

2D Janus Transition Metal Dichalcogenides (TMDs) have attracted much interest due to their exciting quantum properties arising from their unique two-faced structure, broken-mirror symmetry, and consequent colossal polarization field within the monolayer. While efforts are made to achieve high-quality Janus monolayers, the existing methods rely on highly energetic processes that introduce unwanted grain-boundary and point defects with still unexplored effects on the material's structural and excitonic properties Through high-resolution scanning transmission electron microscopy (HRSTEM), density functional theory (DFT), and optical spectroscopy measurements; this work introduces the most encountered and energetically stable point defects. It establishes their impact on the material's optical properties. HRSTEM studies show that the most energetically stable point defects are single (V S and V Se ) and double chalcogen vacancy (V S −V Se ), interstitial defects (Mi), and metal impurities (MW) and establish their structural characteristics. DFT further establishes their formation energies and related localized bands within the forbidden band. Cryogenic excitonic studies on h-BN-encapsulated Janus monolayers offer a clear correlation between these structural defects and observed emission features, which closely align with the results of the theory. Finally, the overall results introduce the defect genome of Janus TMDs as an essential guideline for assessing their structural quality and device properties.

2D materials↗
DOE OSTI2024

Defect Chemistry in High‐Voltage Cathode Materials for Lithium‐Ion Batteries

High-voltage cathodes (HVCs) have emerged as a paramount role for the next-generation high-energy-density lithium-ion batteries (LIBs). However, the pursuit of HVCs comes with inherent challenges related to defective structures, which significantly impact the electrochemical performance of LIBs. The current obstacle lies in the lack of a comprehensive understanding of defects and their precise effects. This perspective aims to provide insights into defect chemistry for governing HVCs. The classifications, formation mechanisms, and evolution of defects are outlined to explore the intricate relationship between defects and electrochemical behavior. The pressing need for cutting-edge characterization techniques that comprehensively investigate defects across various temporal and spatial scales is emphasized. Building on these fundamental understandings, engineering strategies such as composition tailoring, morphology design, interface modification, and structural control to mitigate or utilize defects are thoroughly discussed for enhanced HVCs performance. Furthermore, these insights are expected to provide vital guidelines for developing high-performance HVCs for next-generation high-energy lithium-ion batteries.

cross-scale characterization↗
DOE OSTI2025

Revisiting the Impact of Anion Selection on Sulfur Redox Reaction Kinetics for High Sulfur Loading Lithium–Sulfur Batteries

Lithium bis(trifluoromethane)sulfonimide (LiTFSI) is widely used in lithium–sulfur (Li–S) battery electrolytes due to its stability with lithium polysulfides (LiPSs) and moderate compatibility with lithium metal anodes. However, LiTFSI presents environmental concerns due to its association with per- and polyfluoroalkyl substances (PFAS), which are environmentally persistent and potentially toxic, raises sustainability concerns. This research also reveals that LiTFSI limits sulfur redox reactions (SRRs), making it less effective than other lithium salts. Additionally, some salts previously considered incompatible with Li-S systems due to their reactivity with LiPSs are demonstrated to perform effectively. For the first time, a protective, porous cathode electrolyte interphase (CEI) formed in situ through reactions between salt anions and LiPS is reported. The cells delivered a high specific capacity of 1230.8 mAh g −1 at 0.05 C with a sulfur loading of ≈6 mg cm −2 , limited lithium anode, maintaining a capacity retention of 76.2% after 100 cycles at 0.1 C. Under harsh conditions, such as high sulfur loading, lean electrolyte conditions (3 µL mg −1 ), and in anode-free cells, the cells continued to deliver outstanding capacity. This work provides valuable guidelines for understanding and selecting lithium salts to advance electrolyte design for Li–S batteries.

high loading batteries↗
DOE OSTI2020

Molecular and Topographical Organization: Influence on Cicada Wing Wettability and Bactericidal Properties

Numerous natural surfaces have micro/nanostructures that result in extraordinary functionality, such as superhydrophobicity, self-cleaning, antifogging, and antimicrobial properties. One such example is the cicada wing, where differences in nanopillar geometry and composition among species can impact and influence the degree of exhibited properties. To understand the relationships between surface topography and chemical composition with multifunctionality, the wing properties of Neotibicen pruinosus (superhydrophobic) and Magicicada cassinii (hydrophobic) cicadas are investigated at time points after microwave-assisted extraction of surface molecules to characterize the chemical contribution to nanopillar functionality. Electron microscopy of the wings throughout the extraction process illustrates nanoscale topographical changes, while concomitant changes in hydrophobicity, bacterial fouling, and bactericidal properties are also measured. Extract analysis reveals the major components of the nanostructures to be fatty acids and saturated hydrocarbons ranging from C17 to C44. Effects on the antimicrobial character of a wing surface with respect to the extracted chemicals suggest that the molecular composition of the nanopillars plays both a direct and an indirect role in concert with nanopillar geometry. The data presented not only correlates the nanopillar molecular organization to macroscale functional properties, but it also presents design guidelines to consider during the replication of natural nanostructures onto engineered substrates to induce desired properties.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Integrated Triboelectric Nanogenerators in the Era of the Internet of Things

Abstract Since their debut in 2012, triboelectric nanogenerators (TENGs) have attained high performance in terms of both energy density and instantaneous conversion, reaching up to 500 W m −2 and 85%, respectively, synchronous with multiple energy sources and hybridized designs. Here, a comprehensive review of the design guidelines of TENGs, their performance, and their designs in the context of Internet of Things (IoT) applications is presented. The development stages of TENGs in large‐scale self‐powered systems and technological applications enabled by harvesting energy from water waves or wind energy sources are also reviewed. This self‐powered capability is essential considering that IoT applications should be capable of operation anywhere and anytime, supported by a network of energy harvesting systems in arbitrary environments. In addition, this review paper investigates the development of self‐charging power units (SCPUs), which can be realized by pairing TENGs with energy storage devices, such as batteries and capacitors. Consequently, different designs of power management circuits, supercapacitors, and batteries that can be integrated with TENG devices are also reviewed. Finally, the significant factors that need to be addressed when designing and optimizing TENG‐based systems for energy harvesting and self‐powered sensing applications are discussed.

Chemistry↗
DOE OSTI2019

Uncovering Structural Opportunities for Zirconium Metal–Organic Frameworks via Linker Desymmetrization

Abstract The discovery of metal–organic frameworks (MOFs) mimicking inorganic minerals with intricate topologies requires elaborate linker design guidelines. Herein, the concept of linker desymmetrization into the design of tetratopic linker based Zr‐MOFs is applied. A series of bent tetratopic linkers with various substituents are utilized to construct Zr‐MOFs with distinct cluster connectivities and topologies. For example, the assembly between a bent linker L‐SO 2 with C 2v symmetry and an 8‐connected Zr 6 cluster leads to the formation of an scu topology, while another flu topology can be obtained by the combination of a novel 8‐connected Zr 6 cluster and a bent linker L‐O with C 1 symmetry. Further utilization of restricted bent linker [(L‐(CH 3 ) 6 )] gives rise to a fascinating (4, 6)‐c cor net, originated from the corundum lattice, with an unprecedented 6‐c Zr 6 cluster. In addition, the removal of toxic selenite ions in aqueous solution is performed by PCN‐903‐(CH 3 ) 6 which exhibits rapid and efficient detoxification. This work uncovers new structural opportunities for Zr‐MOFs via linker desymmetrization and provides novel design strategies for the discovery of sophisticated topologies for practical applications.

Chemistry↗
DOE OSTI2020

Strategies for Semiconductor/Electrocatalyst Coupling toward Solar‐Driven Water Splitting

Abstract Hydrogen (H 2 ) has a significant potential to enable the global energy transition from the current fossil‐dominant system to a clean, sustainable, and low‐carbon energy system. While presently global H 2 production is predominated by fossil‐fuel feedstocks, for future widespread utilization it is of paramount importance to produce H 2 in a decarbonized manner. To this end, photoelectrochemical (PEC) water splitting has been proposed to be a highly desirable approach with minimal negative impact on the environment. Both semiconductor light‐absorbers and hydrogen/oxygen evolution reaction (HER/OER) catalysts are essential components of an efficient PEC cell. It is well documented that loading electrocatalysts on semiconductor photoelectrodes plays significant roles in accelerating the HER/OER kinetics, suppressing surface recombination, reducing overpotentials needed to accomplish HER/OER, and extending the operational lifetime of semiconductors. Herein, how electrocatalyst coupling influences the PEC performance of semiconductor photoelectrodes is outlined. The focus is then placed on the major strategies developed so far for semiconductor/electrocatalyst coupling, including a variety of dry processes and wet chemical approaches. This Review provides a comprehensive account of advanced methodologies adopted for semiconductor/electrocatalyst coupling and can serve as a guideline for the design of efficient and stable semiconductor photoelectrodes for use in water splitting.

Thalluri, Sitaramanjaneya Mouli↗
DOE OSTI2020

Direct Quantification of Heat Generation Due to Inelastic Scattering of Electrons Using a Nanocalorimeter

Transmission electron microscopy (TEM) is arguably the most important tool for atomic-scale material characterization. A significant portion of the energy of transmitted electrons is transferred to the material under study through inelastic scattering, causing inadvertent damage via ionization, radiolysis, and heating. In particular, heat generation complicates TEM observations as the local temperature can affect material properties. Here, the heat generation due to electron irradiation is quantified using both top-down and bottom-up approaches: direct temperature measurements using nanowatt calorimeters as well as the quantification of energy loss due to inelastic scattering events using electron energy loss spectroscopy. Combining both techniques, a microscopic model is developed for beam-induced heating and to identify the primary electron-to-heat conversion mechanism to be associated with valence electrons. Building on these results, the model provides guidelines to estimate temperature rise for general materials with reasonable accuracy. This study extends the ability to quantify thermal impact on materials down to the atomic scale.

42 ENGINEERING↗
DOE OSTI2022

Correlating Electronic Structure and Device Physics with Mixing Region Morphology in High-Efficiency Organic Solar Cells

The donor/acceptor interaction in non-fullerene organic photovoltaics leads to the mixing domain that dictates the morphology and electronic structure of the blended thin film. Initiative effort is paid to understand how these domain properties affect the device performances on high-efficiency PM6:Y6 blends. Different fullerenes acceptors are used to manipulate the feature of mixing domain. It is seen that a tight packing in the mixing region is critical, which could effectively enhance the hole transfer and lead to the enlarged and narrow electron density of state (DOS). As a result, short-circuit current (J SC ) and fill factor (FF) are improved. The distribution of DOS and energy levels strongly influences open-circuit voltage (V OC ). The raised filling state of electron Fermi level is seen to be key in determining device V OC . Energy disorder is found to be a key factor to energy loss, which is highly correlated with the intermolecular distance in the mixing region. A 17.53% efficiency is obtained for optimized ternary devices, which is the highest value for similar systems. The current results indicate that a delicate optimization of the mixing domain property is an effective route to improve the V OC , J SC , and FF simultaneously, which provides new guidelines for morphology control toward high-performance organic solar cells.

36 MATERIALS SCIENCE↗
DOE OSTI2023

New Chemical Dopant and Counterion Mechanism for Organic Electrochemical Transistors and Organic Mixed Ionic–Electronic Conductors

Abstract Organic mixed ionic–electronic conductors (OMIECs) have varied performance requirements across a diverse application space. Chemically doping the OMIEC can be a simple, low‐cost approach for adapting performance metrics. However, complex challenges, such as identifying new dopant materials and elucidating design rules, inhibit its realization. Here, these challenges are approached by introducing a new n‐dopant, tetrabutylammonium hydroxide (TBA‐OH), and identifying a new design consideration underpinning its success. TBA‐OH behaves as both a chemical n‐dopant and morphology additive in donor acceptor co‐polymer naphthodithiophene diimide‐based polymer, which serves as an electron transporting material in organic electrochemical transistors (OECTs). The combined effects enhance OECT transconductance, charge carrier mobility, and volumetric capacitance, representative of the key metrics underpinning all OMIEC applications. Additionally, when the TBA + counterion adopts an “edge‐on” location relative to the polymer backbone, Coulombic interaction between the counterion and polaron is reduced, and polaron delocalization increases. This is the first time such mechanisms are identified in doped‐OECTs and doped‐OMIECs. The work herein therefore takes the first steps toward developing the design guidelines needed to realize chemical doping as a generic strategy for tailoring performance metrics in OECTs and OMIECs.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Heterogeneous Solid Electrolyte Interphase Interactions Dictate Interface Instability in Sodium Metal Electrodes

Sodium (Na) metal batteries have attracted recent attention due to their low cost and high abundance of Na. However, the advancement of Na metal batteries is impeded due to key challenges such as dendrite growth, solid electrolyte interphase (SEI) fracture, and low Coulombic efficiency. This study examines the coupled electro‐chemo‐mechanical interactions governing the electrodeposition stability and morphological evolution at the Na/electrolyte interface. The SEI heterogeneities influence transport and reaction kinetics leading to the formation of current and stress hotspots during Na plating. Further, it is demonstrated that the heterogeneity‐induced Na metal evolution and its influence on the stress distribution critically affect the mechanical overpotential, contributing to a faster SEI failure. The analysis reveals three distinct failure mechanisms—mechanical, transport, and kinetic—that govern the onset of instabilities at the interface. Finally, a comprehensive comparative study of SEI failure in Na and lithium (Li) metal anodes illustrates that the electrochemical and mechanical characteristics of the SEI are crucial in tailoring the anode morphology and interface stability. This work delineates mechanistic stability regimes cognizant of the SEI attributes and underlying failure modes and offers important guidelines for the design of artificial SEI layers for stable Na metal electrodes.

25 ENERGY STORAGE↗
DOE OSTI2022

Shape‐Dependent Multi‐Weight Magnetic Artificial Synapses for Neuromorphic Computing

Abstract In neuromorphic computing, artificial synapses provide a multi‐weight (MW) conductance state that is set based on inputs from neurons, analogous to the brain. Herein, artificial synapses based on magnetic materials that use a magnetic tunnel junction (MTJ) and a magnetic domain wall (DW) are explored. By fabricating lithographic notches in a DW track underneath a single MTJ, 3–5 stable resistance states that can be repeatably controlled electrically using spin‐orbit torque are achieved. The effect of geometry on the synapse behavior is explored, showing that a trapezoidal device has asymmetric weight updates with high controllability, while a rectangular device has higher stochasticity, but with stable resistance levels. The device data is input into neuromorphic computing simulators to show the usefulness of application‐specific synaptic functions. Implementing an artificial neural network (NN) applied to streamed Fashion‐MNIST data, the trapezoidal magnetic synapse can be used as a metaplastic function for efficient online learning. Implementing a convolutional NN for CIFAR‐100 image recognition, the rectangular magnetic synapse achieves near‐ideal inference accuracy, due to the stability of its resistance levels. This work shows MW magnetic synapses are a feasible technology for neuromorphic computing and provides design guidelines for emerging artificial synapse technologies.

Leonard, Thomas↗