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At least 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Engineering exchange bias at the interface of self-polarized ultrathin ferroelectric Ba⁢Ti⁢O 3 and ferromagnetic La 0.67⁢ Sr 0.33 ⁢Mn⁢O 3

We investigate the emergence and optimization of conventional exchange bias (EB) in ultrathin (<10 nm) ferroelectric (FE) Ba⁢Ti⁢O 3 (BTO)/ferromagnetic (FM) La 0.67 ⁢Sr 0.33⁢ Mn⁢O 3 (LSMO) epitaxial bilayers without an antiferromagnetic (AFM) material. The EB originates from the electronic orbital reconstruction at the FE-FM interface due to the ferroelectric polarization. We achieve maximum EB of approximately 42 Oe with single-domain polarization in nine-unit-cell-thick BTO, setting the BTO thickness above the critical threshold for ferroelectricity yet below the thickness of strain relaxation and multidomain breakdown. Furthermore, the LSMO layer needs to be thick enough to sustain both the FM layer and polarization-induced AFM spin configuration at the LSMO/BTO interface, yet as thin as possible to enable the EB loop shift. The temperature, training, field, and thickness dependence of the EB confirm that the LSMO/BTO interface exhibits conventional EB despite its unconventional origin. Using x-ray magnetic circular dichroism, scanning transmission electron microscopy, and density-functional-theory calculations, we confirm that the macroscopic EB effect originates from the interfacial AFM spin configuration in LSMO driven by FE-induced d-orbital modifications in interfacial Mn ions. Thus, we engineer strong interfacial EB coupling in artificial multiferroics without a conventional AFM material by controlling FE polarization, highlighting the potential for advanced spintronic applications.

exchange bias↗
DOE OSTI2020

Engineering the electronic and strained interface for high activity of PdM core @Pt monolayer electrocatalysts for oxygen reduction reaction

Alloyed nanoparticles with core-shell structures provide a favorable model to modulate interfacial interaction and surface structures at the atomic level, which is important for designing electrocatalysts with high activity and durability. Herein, core-shell structured Pd 3 M@Pt/C nanoparticles with binary PdM alloy cores (M = Fe, Ni, and Co) and a monolayer Pt shell were successfully synthesized with diverse interfaces. Among these, Pd 3 Fe@Pt/C exhibited the best oxygen reduction reaction catalytic performance, roughly 5.4 times more than that of the commercial Pt/C catalyst used as reference. The significantly enhanced activity is attributed to the combined effects of strain engineering, interfacial electron transfer, and improved Pt utilization. Density functional theory simulations and extended X-ray absorption fine structure analysis revealed that engineering the alloy core with moderate lattice mismatch and alloy composition (Pd 3 Fe) optimizes the surface oxygen adsorption energy, thereby rendering excellent electrocatalytic activity. Finally, future researches may use this study as a guide on the construction of highly effective core-shell electrocatalysts for various energy conversions and other applications.

25 ENERGY STORAGE↗
DOE OSTI2023

The nature and suppression strategies of interfacial reactions in all-solid-state batteries

Solid-state Li batteries are promising energy storage devices owing to their high safety and high theoretical energy density. However, the serious interfacial reaction between solid state electrolytes and cathodes deteriorates the battery performance, impeding the realization of long-term cyclability. The buried nature of the interphase layer presents a significant challenge in achieving a comprehensive understanding of the underlying interfacial reaction mechanisms. Herein, we systematically explore the interfacial reaction evolutions and interphase compositions and electronic properties between the popular oxide cathodes and sulfide solid electrolytes (SSEs). This includes analysis of the chemical and electrochemical reactions between cathodes/coatings and SSEs, as well as the electrochemical self-decomposition of SSEs by thermodynamic phase equilibrium analysis. Herein, we disclose that the driving force of the electrochemical reaction at the chemical potential of μ Li is much stronger than that of the chemical reaction, which dominates the interfacial reaction. Preventing the formation of an electronically conductive interphase is crucial in inhibiting the continuous interfacial degradation during long-term cycling, which can be achieved through the optimized combination of cathodes and SSEs, as well as the introduction of functional coatings between them. Based on these findings, the percentage of molar fraction ( f ) of electronically conductive species in the formed interphase is proposed as a key factor for indicating the interfacial stability for the first time. Furthermore, we propose a specific high-throughput screening scheme to filter the functional coating materials by comprehensively evaluating their functionality. The tiered screening identifies 48 coating materials with optimal properties. The work highlights the significant roles of rational coupling of the cathodes and SSEs, and optimizing interfacial coating materials for solid-state batteries. It opens new avenues for engineering an interphase with improved interfacial compatibility to realize long-term cyclability.

25 ENERGY STORAGE↗
DOE OSTI2026

Biocatalyst discovery and design for plastics deconstruction: A multi‐scale perspective

Plastic waste accumulation poses significant environmental challenges due to a lack of economical solutions for the molecular deconstruction of diverse synthetic polymers. Biological‐based degradation offers promise but is hindered by the crystallinity, hydrophobicity, and additive complexity of plastics, which restrict biocatalyst access and activity. To address these problems, we propose a multi‐scale framework that combines detailed materials characterization, optimization of plastic‐biomolecular interfacial interactions, and enhancement of biocatalytic kinetics to develop effective plastic‐deconstructing enzymes. This approach leverages principles from reaction kinetics, transport and interfacial phenomena, and enzyme engineering to systematically address barriers across diverse plastic types. Our framework aims to accelerate the discovery and optimization of biocatalysts capable of scalable, selective, and efficient deconstruction of plastic waste. These advances hold potential to enable sustainable biological recycling and upcycling pathways, contributing to global efforts in mitigating plastic pollution and promoting circular material economies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Lattice-Oxygen-Driven Selective Oxidation Strategy for Stable Argyrodite Solid-State Lithium Metal Batteries

All-solid-state lithium metal batteries (ASSLMBs) with Li6PS5Cl argyrodite electrolytes and high-voltage LiNi0.8Mn0.1Co0.1O2 (NMC811) cathodes offer high energy density but suffer from rapid capacity fading due to the layered-to-rock-salt transition of NMC811 and structural degradation of Li6PS5Cl from parasitic interfacial reactions. Here, we demonstrate a catholyte engineering strategy using a Li2S scavenging additive to suppress interfacial reactivity and preserve the structural and electrochemical stability of both NMC811 and Li6PS5Cl. Incorporating 0.10 wt.% Li2S enables exceptional cycling stability, achieving 76% capacity retention after 550 cycles at C/10 and 88% retention after 800 cycles at C/3 at 60 degrees C, compared with rapid failure in pristine cells. Spectroscopic, electrochemical, and morphological analyses confirm that Li2S maintains electrode integrity by sustaining particle contact and suppressing phase decomposition. This work elucidates interfacial degradation pathways in NMC811/argyrodite systems and introduces a low-cost, scalable strategy to stabilize nickel-rich oxide cathodes in ASSLMBs, advancing their practical viability.

25 ENERGY STORAGE↗
DOE OSTI2018

Dynamic Impact of Electrode Materials on Interface of Single-Crystalline Methylammonium Lead Bromide Perovskite

One of the current challenges in methylammonium lead halide (MAPbX 3 ) perovskite application research is understanding contact formation and interfacial phenomena for highly efficient and stable device performance. For semiconductors, development of contact formation is inseparable from device performance and stability. Single–crystalline MAPbX3 has become of great interest for perovskite devices in photodetectors, light–emitting diodes, and more recently in high–energy radiation detection. Deeper research is required to understand interfacial interactions in single–crystalline MAPbX 3 . This article focuses on the dynamic impact of electrode metal (Au and Cr) on methylammonium lead bromide (MAPbBr 3 ) single crystals. It is studied how charge transport properties of single crystal MAPbBr 3 can be tuned via electrode material selection at the metal/MAPbBr 3 interface to improve device performance with proper contact formation. The ability to create an ohmic–like or nonohmic contact by switching the electrode metal from Cr to Au, respectively, is demonstrated. It is observed that the interfacial charge transfer resistance (recombination resistance) of the Cr/MAPbBr 3 interface is 1.79 × 10 9 Ω, compared to 1.32 × 10 7 Ω for the Au/MAPbBr 3 . Cr contacts can reduce hysteretic behavior by reducing interfacial recombination and interfacial polarization. Furthermore, these studies provide insight to metal/MAPbX 3 interfacial interactions toward device engineering for hole transport layer–free MAPbX 3 device structures.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Surface Zeta Potential of ALD-Grown Metal-Oxide Films

Membranes are among the most promising technologies for energy-efficient and highly selective separations, and the surface-charge property of membranes plays a critical role in their broad applications. Atomic layer deposition (ALD) can deposit materials uniformly and with high precision and controllability on arbitrarily complex and large substrates, which renders it a promising method to tune the electrostatics of water/solid interfaces. However, a systematic study of surface-charge properties of ALD-grown films in aqueous environments is still lacking. In this work, 17 ALD-grown metal-oxide films are synthesized, and a comprehensive study of their water stability, wetting properties, and surface-charge properties is provided. Furthermore, this work represents a resource guide for researchers and ultimately for materials and process engineers, seeking to tailor interfacial charge properties of membranes and other porous water treatment components.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Recent progress in molecular engineering to tailor organic–inorganic interfaces in composite membranes

Organic-inorganic composite membranes are of great interest in modern water treatment processes because they offer potentially superior separation efficiency and advanced funtionality by integrating the properties of polymers and inorganics. The biggest challenge in the fabrication and applications of organic-inorganic composite membranes is the incompatibility of organic-inorganic interfaces. In this minireview, we summarize the most recent advances in molecular engineering to tailor the properties of interfaces in composite membranes. Three typical models (i.e. mixed matrix model, interface composite model, and dual-layer composite model) are presented to demonstrate how to regulate these interfaces via molecular engineering and how the interfacial properties ultimately affect the membrane performance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Accurate Control of Core–Shell Upconversion Nanoparticles through Anisotropic Strain Engineering

Abstract The effect of anisotropic interfacial strain on epitaxial growth and optical emission of sodium rare‐earth fluoride core–shell nanoparticles is investigated. A variety of sodium rare‐earth fluoride shells are grown on hexagonal‐phase NaYF 4 :Yb/Er core for providing anisotropic tuning of interfacial strains. Using high‐resolution transmission electron microscopy and X‐ray diffraction characterizations, the correlations between the epitaxial habits and the interfacial strains are quantitatively addressed. Furthermore, the growth affinity is tuned by controlling precursor concentration in conjunction with Ca 2+ doping, which results in accurate regulation of the anisotropic growth. The lattice strain resulting from mismatched epitaxy is found to enhance luminescence response of the nanoparticles to temperature change.

Zhao, Jianxiong↗
DOE OSTI2026

Liquified SO 2 induced solid/cathode electrolyte interphase for lithium ion batteries

Formation of robust solid/cathode electrolyte interphases (S/CEI) is vital for long-term stability and high-performance operation of lithium-ion batteries (LIBs), particularly under high voltage regimes. However, engineering electrochemically stable S/CEIs that effectively suppress interfacial side reactions remains a key challenge. Herein, we introduce a liquefied sulfur dioxide (SO 2 )– ionic liquid complex as a fluorine-free multifunctional electrolyte additive for the first time that significantly improves the formation of sulfate/sulfite-rich S/CEI layers at both graphite and NMC811 interfaces. The unique SO 2 -N coordination with a 1,2,4-triazolide-based ionic liquid enables homogeneous SO 2 dissolution, resulting in controlled SO 2 decomposition during the initial electrochemical cycle. This decomposition yields sulfur-rich interphase species that stabilize the electrolyte-electrode interface, reduce impedance growth, and lessen electrolyte decomposition. Electrochemical tests show significantly improved cycle life, reduced polarization, and increased Coulombic efficiency for both anodes and cathodes. XPS confirms the presence of SO 2 -derived surface species that contribute to interfacial stability. In conclusion, this approach highlights a new direction for interphase engineering using liquefied gas additives and opens pathways for sulfur-based S/CEI chemistry in advanced battery systems.

Graphite↗
DOE OSTI2019

Interfacial Lattice-Strain-Driven Generation of Oxygen Vacancies in an Aerobic-Annealed TiO 2 (B) Electrode

Oxygen vacancies play crucial roles in defining physical and chemical properties of materials to enhance the performances in electronics, solar cells, catalysis, sensors, and energy conversion and storage. Conventional approaches to incorporate oxygen defects mainly rely on reducing the oxygen partial pressure for the removal of product to change the equilibrium position. However, directly affecting reactants to shift the reaction toward generating oxygen vacancies is lacking and to fill this blank in synthetic methodology is very challenging. In this work, a strategy is demonstrated to create oxygen vacancies through making the reaction energetically more favorable via applying interfacial strain on reactants by coating, using TiO 2 (B) as a model system. Geometrical phase analysis and density functional theory simulations verify that the formation energy of oxygen vacancies is largely decreased under external strain. Benefiting from these, the obtained oxygen-deficient TiO 2 (B) exhibits impressively high level of capacitive charge storage, e.g., ≈53% at 0.5 mV s –1 , far surpassing the ≈31% of the unmodified counterpart. Meanwhile, the modified electrode shows significantly enhanced rate capability delivering a capacity of 112 mAh g –1 at 20 C (≈6.7 A g –1 ), ≈30% higher than air-annealed TiO 2 and comparable to vacuum-calcined TiO 2 . This work heralds a new paradigm of mechanical manipulation of materials through interfacial control for rational defect engineering.

36 MATERIALS SCIENCE↗
DOE OSTI2020

In Situ Phosphatizing of Triphenylphosphine Encapsulated within Metal–Organic Frameworks to Design Atomic Co 1 –P 1 N 3 Interfacial Structure for Promoting Catalytic Performance

The engineering coordination environment offers great opportunity in performance tunability of isolated metal single-atom catalysts. For the most popular metal–N x (MN x ) structure, the replacement of N atoms by some other atoms with relatively weak electronegativity has been regarded as a promising strategy for optimizing the coordination environment of an active metal center and promoting its catalytic performance, which is still a challenge. Herein, we proposed a new synthetic strategy of an in situ phosphatizing of triphenylphosphine encapsulated within metal–organic frameworks for designing atomic Co 1 –P 1 N 3 interfacial structure, where a cobalt single atom is costabilized by one P atom and three N atoms (denoted as Co-SA/P-in situ). In the acidic media, the Co-SA/P-in situ catalyst with Co 1 –P 1 N 3 interfacial structure exhibits excellent activity and durability for the hydrogen evolution reaction (HER) with a low overpotential of 98 mV at 10 mA cm –2 and a small Tafel slope of 47 mV dec –1 , which are greatly superior to those of catalyst with Co 1 –N 4 interfacial structure. We discover that the bond-length-extended high-valence Co 1 –P 1 N 3 atomic interface structure plays a crucial role in boosting the HER performance, which is supported by in situ X-ray absorption fine structure (XAFS) measurements and density functional theory (DFT) calculation. With this work, we hope to promote the development of high performance metal single-atom catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Engineered Water for Improved Oil Recovery from Fractured Reservoirs (Final Scientific/Technical Report)

The goal of this proposal is to field test the novel technology of engineered water (modifying ionic composition and/or adding surfactants or nanoparticles) injection to improve oil recovery from the carbonate matrix in fractured reservoirs. Carbonate reservoirs tend to be oil-wet/mixed-wet due to positively charged carbonate mineral surfaces and negatively charged acidic/asphaltic components in the oil. Many carbonate reservoirs are also highly fractured. Water injection does not work efficiently in fractured oil-wet reservoirs because water does not imbibe into the matrix. The water composition can be engineered with ionic modification, surfactants and nanoparticles which can change the wettability of carbonate rocks towards more water-wet conditions which can imbibe water into the matrix and push the oil into the fractures. The engineered water can also lower interfacial tension and minimize capillary forces so that gravity can push the oil up and out of the matrix. Wettability alteration also increases water relative permeability which can also improve oil recovery in non-fractured carbonate reservoirs. This technology, if successful, can be a game changer for West Texas carbonates.

02 PETROLEUM↗
DOE OSTI2022

Spatiotemporal mapping of microscopic strains and defects to reveal Li-dendrite-induced failure in all-solid-state batteries

Solid-state electrolytes (SSEs) are key to the success and reliability of all-solid-state lithium batteries, potentially enabling improvements in terms of safety and energy density over state-of-the-art lithium-ion batteries. However, there are several critical challenges to their implementation, including the interfacial instability stemming from the dynamic interaction of as-formed dendritic lithium during cycling. Here, we emphasize the importance of studying the spatial distribution and temporal evolution of strains and defects in crystalline solid-state electrolytes at the micro-scale, and how this affects dendrite growth. A proof-of-principle study is demonstrated using the synchrotron radiation based micro Laue X-ray diffraction method, and a custom-developed in-situ cycling device. Defects and residual strains are mapped, and the evolution of intragranular misorientation is observed. The feasibility of using this technique is discussed, and recommendations for micro-strain engineering to address the Li/SSEs interfacial issues are given. Additionally, work directions are pointed out with the consideration of combining multi-techniques for “poly-therapy”.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Benchmarking Solid-State Batteries Containing Sulfide Separators: Effects of Electrode Composition and Stack Pressure

Integrating sulfide separators into solid-state batteries (SSBs) containing high energy cathodes typically requires one or more materials and engineering solutions including: (i) applying interfacial coatings to mitigate electrolyte decomposition, (ii) applying high stack pressures to form robust solid-solid contacts, and (iii) using alloying anodes to avoid Li dendrite formation. Despite the promise of these approaches, a lack of standardized testing protocols makes it difficult to directly compare results among different studies. To address this problem, the present work benchmarks the performance of SSBs containing β-Li 3 PS 4 (LPS) separators and composite cathodes. By systematically varying the anode/cathode composition and stack pressure, this work demonstrates that cathode design is a major bottleneck for solid-state cells cycled at low rates (<100 µA cm -2 ). Operando stack pressure measurements show that, while mechanical confinement generally promotes higher active material utilization and cycling stability, this strategy alone does not address interfacial reactivity between LPS and high voltage cathodes. Here, these results also demonstrate that stress evolution during cycling is dominated by volume changes at the Li metal anode. Finally, we show that FeS 2 cathodes with moderate operating voltages (<3 V vs Li/Li + ) exhibit superior cycling performance compared to high voltage cathodes by facilitating formation of stable cathode/electrolyte interfaces.

25 ENERGY STORAGE↗
DOE OSTI2019

Nanoscale selective growth and microstructural control of indium nitride (InN)

Selective area growth (SAG) is a phenomenon in thin film deposition where the sample surface is masked by a dielectric or refractory layer such that growth takes place only in the exposed window regions. As the opening window is pushed to nano-scale, it becomes possible to confine and control epitaxial evolution with lithographically engineered geometry with a feature size comparable to that ofa single nucleus. Two fundamental questions in nano-scale SAG are studied. The first one is how does nano-scale constriction in one direction impact the microstructure evolution in the other orthogonal directions. The other question is how does the presence of nano-scale geometric boundaries affect the crystallographic orientation in selective area epitaxy? InN is chosen as a case study to demonstrate the efficacy and unveil the science in nano-scale SAG. For the first time, we achieve uniform InN nanowires in the large scale with nano-trenches. The engineering of InN nuclei with interfacial energy and the possibility of orientation filtering are also studied.

36 MATERIALS SCIENCE↗
NASA NTRS2007

Improved C/SiC Ceramic Composites Made Using PIP

Improved carbon-fiber-reinforced SiC ceramic-matrix composite (C/SiC CMC) materials, suitable for fabrication of thick-section structural components, are producible by use of a combination of raw materials and processing conditions different from such combinations used in the prior art. In comparison with prior C/SiC CMC materials, these materials have more nearly uniform density, less porosity, and greater strength. The majority of raw-material/processing-condition combinations used in the prior art involve the use of chemical vapor infiltration (CVI) for densifying the matrix. In contrast, in synthesizing a material of the present type, one uses a combination of infiltration with, and pyrolysis of, a preceramic polymer [polymer infiltration followed by pyrolysis (PIP)]. PIP processing is performed in repeated, tailored cycles of infiltration followed by pyrolysis. Densification by PIP processing takes less time and costs less than does densification by CVI. When one of these improved materials was tested by exposure to a high-temperature, inert-gas environment that caused prior C/SiC CMCs to lose strength, this material did not lose strength. (Information on the temperature and exposure time was not available at the time of writing this article.) A material of the present improved type consists, more specifically, of (1) carbon fibers coated with an engineered fiber/matrix interface material and (2) a ceramic matrix, containing SiC, derived from a pre-ceramic polymer with ceramic powder additions. The enhancements of properties of these materials relative to those of prior C/SiC CMC materials are attributable largely to engineering of the fiber/ matrix interfacial material and the densification process. The synthesis of a material of this type includes processing at an elevated temperature to a low level of open porosity. The approach followed in this processing allows one to fabricate not only simple plates but also more complexly shaped parts. The carbon fiber reinforcement in a material of this type can be in any of several alternative forms, including tow, fabric, or complex preforms containing fibers oriented in multiple directions.

Easler, Timothy↗
DOE OSTI2018

Multiphase flow studies for microscale hydrodynamics in the structured packed column

Post combustion carbon capture by solvent absorption in a structured packed column is a promising technology for mitigating greenhouse gas emissions. Computational fluid dynamic (CFD) modelling of such a column is a challenging multiscale problem due to the range in length and time scales. The microscale hydrodynamics play a key role in the overall column efficiency with the interfacial area significantly influencing the mass transfer between the gas and liquid phases. In this context, multiphase flow simulations using the volume of fluid (VOF) method in a representative elementary unit (REU) of the packed column can provide fundamental insights into the microscale hydrodynamics, such as, interfacial area and liquid holdup. The present paper systematically examines the impact of various factors (e.g., physical properties and contact angle) on the interfacial area. The results are compared with existing correlations and a scaling analysis is also performed. The solvent physical properties are characterized by the Kapitza number (Ka), a dimensionless number that depends only on fluid properties. So that the Ka number decreases with increasing viscosity. At a fixed liquid load, the interfacial area and liquid holdup are observed to increase with decreasing Ka number. The impact of contact angle (i.e., solid surface characteristics) is effectively investigated by modifying the wall boundary conditions. The interfacial area and liquid holdup are found to decrease with increasing contact angle. Subsequently, a phenomenological correlation for interfacial area is proposed that includes the impact of these parameters. Finally, this correlation may be used to predict the interfacial area for gas-liquid flow in a structured packing for rivulet to fully wetted flow regimes.

42 ENGINEERING↗