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DOE OSTI2025

Porous transport electrodes for oxygen evolution reaction in proton exchange membrane water electrolysis -cells: Materials, designs, and diagnoses

H 2 production using proton exchange membrane (PEM) water electrolysis (PEMWE) cells has received considerable attention because of the high efficiencies of these cells and no harmful emissions from the related process. In PEMWE cells, porous transport electrodes (PTEs) composed of a catalyst layer (CL) comprising O 2 evolution reaction (OER) catalysts, porous transport layer (PTL), and PEM play key roles in the stack performance and lifetime. Herein, Ir-based and non-precious-metal OER catalysts that are highly active and stable at low pH values and high anodic potentials are reviewed to understand their OER mechanisms. Various strategies are proposed for engineering CLs and PTLs to improve the interfacial properties and mass transfers of reactants and products to and from the active sites. Additionally, diagnoses of PTEs is significantly crucial for interpreting electrochemical processes and addressing their current challenges. Therefore, half-cell analyses, including diffusion electrode (DE), floating electrode (FE), and modified rotating disk electrode (MRDE) techniques, are explored, and membrane electrode assembly (MEA)-based analyses, such as the polarization technique, electrochemical impedance spectroscopy, and magnetic field analysis, are established. In conclusion, this study aims to provide an overview of recent technologies used for the engineering and diagnostic tools of PEMWE cells and insights into the advanced components and systems to be developed in this field.

Diagnosis of PEMWE Cells↗

DOE OSTI2024

Unraveling the Luminescence Quenching Mechanism in Strong and Weak Quantum-Confined CsPbBr 3 Triggered by Triarylamine-Based Hole Transport Layers

Luminescence quenching by hole transport layers (HTLs) is one of the major issues in developing efficient perovskite light-emitting diodes (PeLEDs), particularly prominent in blue-emitting devices. While a variety of material systems have been used as interfacial layers, the origin of such quenching and the type of interactions between perovskites and HTLs are still ambiguous. Here, we present a systematic investigation of the luminescence quenching of CsPbBr 3 by a commonly employed hole transport polymer, Poly(9,9-dioctylfluorene-alt-N-(4-sec-butylphenyl)-diphenylamine) (TFB) in LEDs. Strong and weakly quantum-confined CsPbBr 3 (nanoplatelets (NPLs)/nanocrystals (NCs)) are rationally selected to study the quenching mechanism by considering the differences in their morphology, energy level alignments, and quantum confinement. The steady-state and time-resolved Stern-Volmer plots unravel the dominance of dynamic and static quenching at lower and higher concentrations of TFB, respectively, with maximum quenching efficiency of 98%. The quenching rate in NCs is faster than in NPLs owing to their longer PL lifetimes and weak quantum confinement. The ultrafast transient absorption results support these dynamics and rule out the involvement of Forster or Dexter energy transfer. Finally, the 1D 1 H and 2D NOESY NMR study confirms the exchange of native ligands at the NCs surface with TFB, leading to dark CsPbBr 3 -TFB ensemble formation accountable for luminescence quenching. This highlights the critical role of the triarylamine functional group on TFB (also the backbone of many HTLs) in the quenching process. These results shed light on the underlying reasons for the luminescence quenching in PeLEDs and will help to choose the interfacial layers rationally for developing efficient LEDs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Understanding the electron-water interaction at the molecular level: Integrating theory and experiment in the cluster regime

In this final technical report, we summarize our major accomplishments resulting from a combined experimental-theoretical approach that exploits the unique properties of molecular clusters to elucidate how local interactions at the molecular level drive the macroscopic behavior of materials and chemical transformations in liquids. The specific targets for our efforts have need to elucidate how charged entities are accommodated by hydrogen-bonding networks and to establish how the behavior of room temperature ionic liquids can be tailored for specific chemical applications. Because of their central importance in aqueous electrolyte chemistry, we have placed particular emphasis understanding the accommodation of excess electrons and protons by water. These surprisingly complex fundamental electrical charges play a fundamental role in a wide range of chemical and biological processes, and yet even a qualitative picture of their speciation in water and at the air-water interface has proven elusive. The main experimental diagnostic in our approach is to measure and analyze vibrational spectra of temperature and composition controlled molecular aggregates that isolate and amplify the spectral markers for local interactions that are often obscured in measurement on bulk or interfacial water. Our combined experimental-theoretical program has led to a greatly enhanced understanding of the nature of excess electrons and protons in water and in the process developed new and powerful methods of chemical analysis that are currently in use across the chemical sciences.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1985

Thermocapillary and Diffusocapillary Migration of a Fluid Drop

The migration of bubbles, or drops, plays an important role in many engineering science and space manufacturing problems. In material science processes as in the manufacturing of glasses, etc., gas bubbles can be formed from the by-products of chemical reactions or gas trapped in the interstices of the raw material. In the low-g environment of space, forces other than gravitational must be utilized as a bubble separation technique. It is well-known that gradients in interfacial tension on the bubbles' surface can promote droplet motion in the direction of decreasing interfacial tension and hence provide such a separation mechanism. Thus, the role of thermocapillary and diffusocapillary migration of a bubble, or drop, can be of paramount interest in materials processing in space.

Sani, R. L.↗

DOE OSTI2025

Electrodepositing Textured Sn Film as a Highly Reversible Anode for Aqueous Batteries

Electrodepositing metal materials in large capacity, at low potential, and with high reversibility serves as the foundation for any aqueous rechargeable battery chemistry to realize the promises of high energy, low cost, and high safety. However, such a foundation is not solid because of the natural tendency of metals to form irregular, nonplanar, and often dendritic morphologies during electrochemical crystallization, which is further amplified in an acidic environment due to the faster kinetics of the coupled proton and mass-transport processes between hydrated metal ions and free metal atoms. As a typical representative, tin metal (Sn 0 ) has potential to achieve high energy in acidic batteries, but its nonuniform large-particle morphology, obtained from traditional electrodeposition, leads to dead Sn 0 formation and deteriorating reversibility, accompanied by the sustained hydrogen evolution reaction (HER) and active Sn 0 loss. Here, in this study, we report quaternary onium salts as effective interfacial cocations that, via selective adsorption, steadily texturize Sn 0 deposition along the (211) plane, which is intrinsically inert to the HER, thus regulating the film deposition process by favoring the formation of planar Sn 0 film. Such Sn 0 film brings exceptional reversibility in acidic electrolytes, which translates into sustained cycling stability at applicable areal capacities in both anode-half cells (similar to 1500 deposition/dissolution cycles at 5 mAh cm -2 ) and full cells (350 charge/discharge cycles at 5 mAh cm -2 ). Textured electrodeposition with intrinsic HER-suppression capability provides a universal solution for diverse metal anode materials in rechargeable energy-dense aqueous batteries.

Sn metal↗

DOE OSTI2020

Radiation-Induced Interfacial Hydroxyl Transformation on Boehmite and Gibbsite Basal Surfaces

Understanding the radiolytic reactivity of aluminum oxyhydroxide phases widely present in stored nuclear wastes is essential to develop reliable processing approaches. Recent experiments using vibrational sum frequency generation (VSFG), a surface sensitive technique, have shown that rehydration of γ-irradiated boehmite (010) and gibbsite (001) surfaces does not recover the initial hydroxyl density prior to irradiation. In this study, using density functional theory and nudged elastic band calculations, we examine dehydration and rehydration of these surfaces and attendant proton transfer mechanisms. While dehydration of both surfaces is predicted to be energetically unfavorable, rehydration of boehmite (010) is favorable after overcoming an energy barrier of 0.52 eV that relates to the orientation of surface hydroxyls controlling the hydrogen bonding network of adsorbed water. In the case of gibbsite (001), for which the experimental results suggest that rehydration mainly involves the reformation of interlayer hydroxyls, we found that a two-proton transfer mechanism is more likely than a one-proton transfer mechanism, and that it prevents the reorientation of interlayer hydroxyls into intralayer hydroxyls consistent with experimental VSFG findings. A detailed analysis of the effect of surface hydrogen vacancy on the strength of hydrogen bond interactions was performed, which indicates that H 2 and H 2 O are the energetically most favorable product species to form from radiation-induced surface H and/or OH defects.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2003

Data and Modeling of Dendrites Subject to A Step Change in Pressure (TDSE)

There is considerable interest in dendritic solidification because of the influence dendrites have in the determination of microstructure, and thereby in the physical properties of cast metals and alloys. Current theories and models of dendritic growth generally couple diffusion effects in the melt with the physics of the interface. Data and subsequent analysis prior of the tip growth speed and radii of thermal succinonitrile dendrites in the near-convection free, on-orbit, free-fall environment demonstrate that these theories yield predictions that are reasonably in agreement with the results of experiment. However, data and analysis for assessing the interfacial physics component of theory are not sufficiently detailed or definitive. To study fundamental aspects of dendritic interface stability, we are measuring and modeling the kinetics and morphology of dendrites as they evolve from one well-defined steady state at a pre-set supercooling, through a transient stage, to a different well-defined steady state. More specifically, we subject succinonitrile dendrites, growing under steady-state conditions, to a rapid change in pressure. This leads to a rapid change in thermal driving force from the corresponding change in both the equilibrium melting temperature due to the Clapeyron effect, and a change in the far-field temperature due to adiabatic temperature changes in the bulk liquid and solid. Subsequently, we observe transformations from a well-characterized initial state into a new steady-state. Initial data reveal that the dendrite tip velocity changes almost as fast as the pressure charges, while the tip radius changes occur more slowly, taking from 10 60 seconds depending on the size of the step change and the final supercooling. Computer modeling of this process shows both agreements and disagreements with the experimental data. In making these observations and measurements, we are gaining new understandings of interfacial dynamics and state-selection physics.

Koss, Matthew B.↗

NASA NTRSDate not supplied

Acoustic Insights into Flow Condensation Mechanisms

Two-phase thermal management systems, with both boiling and condensation processes, offer great potential and heat transfer coefficients that are orders of magnitude higher than traditional single-phase systems. However, two-phase flows can suffer from a wide range of interfacial instabilities leading to significant thermal performance degradation. In this study, we aim to detect regime transitions and characterize dominating physical mechanisms of flow condensation, such as turbulent diffusion in annular liquid film and interfacial waves, using an integrated system of acoustic, modal, and optical sensing techniques and thermofluidic characterizations. A wideband acoustic emissions sensor and high-sensitivity accelerometer are utilized to capture acoustic and vibrational signatures that signal the onset of liquid film formation and interfacial waves during flow pattern transitions. Compared to optical imaging, wideband acoustic emission sensing allows for higher sampling rates to capture high-frequency interface oscillations critical to the flow regime transitions and works well even for condensation in opaque tubes. Acoustic features (e.g., amplitude, frequency, energy, duration) are correlated with thermofluidic processes (e.g., capillary flows, turbulent flows, boiling, condensation). By relating thermal performance metrics with these dynamic signatures in acoustic and modal regimes, we explore the ability to probe and monitor critical flow regime transitions and transport efficiency in flow condensation.

Acoustic Modal Regimes↗

NASA NTRS2017

Direct Measurements of the Mechanical Strength of Carbon Nanotube - Aluminum Interfaces

Interfacial load transfer plays a critical role in the bulk mechanical performance of nanofiber-reinforced metallic-matrix nanocomposites (MMNC). In this paper, we investigate the mechanical strength of interfaces in double-walled carbon nanotube (CNT)-reinforced aluminum (Al) nanocomposites by using in situ electron microscopy nanomechanical single-tube pull-out techniques. The nanomechanical measurements reveal the shear lag effect on the CNT-Al interface that is found to possess an average interfacial shear strength (IFSS) of about 28.7 MPa. The study also shows that thermal annealing results in substantially higher binding strength interfaces between CNTs and Al matrices. The average IFSS of CNT-Al interfaces that were thermally annealed at 400 °C is found to reach about 35.3 MPa, a 23% increase from that of the non-annealed interfaces. The maximum load bearing capacity of the annealed interfaces reaches about 304 nN, a 40.1% increase from that of the non-annealed ones (about 217 nN). The findings are useful to better understand the load transfer mechanism in CNT-reinforced MMNC and the tuning and optimization of the reinforcing performance through thermal processing.

Interfacial strength↗

DOE OSTI2024

Aluminum/SmCo 5 composites for structural and magnetic applications

Metal-bonded magnetic composites (MBMCs) present a promising alternative to dense sintered magnets, particularly for intricate components. Compared to polymer-based bonded magnets, MBMCs have wider applicability in harsh environments. In this paper, we demonstrate a solid-state shear-based manufacturing technique to introduce localized magnetization into a paramagnetic aluminum matrix by embedding SmCo5 permanent magnet particles. Our magnetic composites display hard magnetic behavior with a coercivity of 13 kOe and a remanent magnetization of 4.32 emu/g. In addition to magnetization, we also report a 9% improvement in Young’s modulus. Despite the local temperature rise during processing, the magnetic phases didn’t decompose into unwanted phases, preserving the composite's hard magnetic properties. Creation of an interfacial metallurgical bond with the matrix ensured the suitability of the composites for structural applications. Our study investigates the mechanical, and functional properties of composites, paving the way for lightweight structural magnetic composites with a transformative potential in the aerospace, nuclear, and automotive applications. This work underscores the potential for further optimization and development to drive innovations in magnet and equipment design.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Scalar Flux Profiles in the Unstable Atmospheric Surface Layer Under the Influence of Large Eddies: Implications for Eddy Covariance Flux Measurements and the Non‐Closure Problem

How convective boundary-layer (CBL) processes modify fluxes of sensible (SH) and latent (LH) heat and CO 2 (F c ) in the atmospheric surface layer (ASL) remains a recalcitrant problem. Here, large eddy simulations for the CBL show that while SH in the ASL decreases linearly with height regardless of soil moisture conditions, LH and F c decrease linearly with height over wet soils but increase with height over dry soils. This varying flux divergence/convergence is regulated by changes in asymmetric flux transport between top-down and bottom-up processes. Such flux divergence and convergence indicate that turbulent fluxes measured in the ASL underestimate and overestimate the “true” surface interfacial fluxes, respectively. While the non-closure of the surface energy balance persists across all soil moisture states, it improves over drier soils due to overestimated LH. The non-closure does not imply that F c is always underestimated; F c can be overestimated over dry soils despite the non-closure issue.

Geology↗

DOE OSTI2022

Transmission Electron Microscopy Study on the Effect of Thermal and Electrical Stimuli on Ge2Te3 Based Memristor Devices

Memristor devices fabricated using the chalcogenide Ge 2 Te 3 phase change thin films in a metal-insulator-metal structure are characterized using thermal and electrical stimuli in this study. Once the thermal and electrical stimuli are applied, cross-sectional transmission electron microscopy (TEM) and X-ray energy-dispersive spectroscopy (XEDS) analyses are performed to determine structural and compositional changes in the devices. Electrical measurements on these devices showed a need for increasing compliance current between cycles to initiate switching from low resistance state (LRS) to high resistance state (HRS). The measured resistance in HRS also exhibited a steady decrease with increase in the compliance current. High resolution TEM studies on devices in HRS showed the presence of residual crystalline phase at the top-electrode/dielectric interface, which may explain the observed dependence on compliance current. XEDS study revealed diffusion related processes at dielectric-electrode interface characterized, by the separation of Ge 2 Te 3 into Ge- and Te- enriched interfacial layers. This was also accompanied by spikes in O level at these regions. Furthermore, in-situ heating experiments on as-grown thin films revealed a deleterious effect of Ti adhesive layer, wherein the in-diffusion of Ti leads to further degradation of the dielectric layer. This experimental physics-based study shows that the large HRS/LRS ratio below the current compliance limit of 1 mA and the ability to control the HRS and LRS by varying the compliance current are attractive for memristor and neuromorphic computing applications.

Shallcross, Austin↗

NASA NTRS1992

Effect of braze processing on the microstructure and mechanical properties of SCS-6/beta21S titanium matrix composites

An investigation is conducted of the effects of braze processing on the microstructure and tensile properties of SiC fiber-reinforced Ti-15Mo-2.7Nb-3Al-0.25Si-matrix composite (TMC) laminates; the brazing alloy was the commercial Ti-15Cu-15Ni, in both its conventional and metglass forms. Tensile tests conducted at room temperature, 1200 F, and 1500 F showed that the braze processes (1) had little effect on tensile properties, and (2) appeared to degrade neither the reinforcing fibers not the fiber/matrix interfacial bondline.

Hoffman, Eric K.↗

NASA NTRS1998

Hybrid IR-Gas Heater for Automated Tow Placement

A hybrid infrared-hot gas heat source has been developed and tested for the NASA Langley Tow Placement Facility. The IR heat source provides supplemental heat to the nip region. The additional heat is intended to reduce the need for conduction heating by the compaction roller, which causes (he roller to stick to the panel surface. Initial bench scale testing was performed to identify the most effective means of focusing IR energy into the nip region. A compact lamp and reflector that placed the lamp as close to the nip point as possible was found to deliver the highest heat flux in the nip region. A prototype heater was installed on the NASA Langley tow placement robot. Panels placed with a 400 C (sticking) compaction roller gave DCB initiation toughness numbers comparable to those reported for autoclave processed panels but were found to have unexpectedly high void contents. Placement with compaction roller temperatures that prevented roller sticking resulted in mode I fracture toughness approximately 70% that reported for autoclave processed panels. The variability in strength among specimens placed with reduced roller temperature was found to be greatly reduced, which implies that use of supplemental nip point heat may improve the robustness of the tow placement process. Use of the IR heat source permitted placement with a compaction roller temperature that would have resulted in negligible interfacial strength with the hot gas torch alone. The roller temperature reductions eliminated the need for the robot operator to attend placement operations.

Grenoble, Ray W.↗

DOE OSTI2020

Ultrahigh temperature in situ transmission electron microscopy based bicrystal coble creep in zirconia I: Nanowire growth and interfacial diffusivity

This study demonstrates novel in situ transmission electron microscopy-based microscale single grain boundary Coble creep experiments used to grow nanowires through a solid-state process in cubic ZrO 2 between ≈ 1200 °C and ≈ 2100 °C. Experiments indicate Coble creep drives the formation of nanowires from asperity contacts during tensile displacement, which is confirmed by phase field simulations. The experiments also facilitate efficient measurement of grain boundary diffusivity and surface diffusivity. 10 mol% Sc 2 O 3 doped ZrO 2 is found to have a cation grain boundary diffusivity of $D_{gb} = (0.056 ± 0.05)exp (\frac{-380,000±41,000}{RT})m^2 s^{-1}$, and $D_s = (0.10 ± 0.27)exp(\frac{-380,000 ± 28,000}{RT}) m^2 s^{-1}$.

36 MATERIALS SCIENCE↗

DOE OSTI2021

The impact of interfacial Si contamination on GaN-on-GaN regrowth for high power vertical devices

The development of gallium nitride (GaN) power devices requires a reliable selective-area doping process, which is difficult to achieve because of ongoing challenges associated with the required etch-then-regrow process. The presence of silicon (Si) impurities of unclear physical origin at the GaN regrowth interface has proven to be a major bottleneck. Furthermore, this paper investigates the origin of Si contamination at the epitaxial GaN-on-GaN interface and demonstrates an approach that markedly reduces its impact on device performance. An optimized dry-etching approach combined with UV-ozone and chemical etching is shown to greatly reduce the Si concentration levels at the regrowth interface, and a significant improvement in a reverse leakage current in vertical GaN-based p–n diodes is achieved.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Surface modification of cathode material enhances electrochemical performance in dry-processed Li-ion battery electrodes

The transition to electric vehicles (EVs) is pivotal for achieving energy security and integrating grid stability, with lithium-ion batteries (LIBs) playing a central role in this transformation. However, the conventional wet electrode manufacturing relying on N-methyl-2-pyrrolidone (NMP) solvent is energy intensive and costly. Dry processing (DP) has emerged as a promising alternative, eliminating solvents and using polytetrafluoroethylene (PTFE) binder for electrode fabrications. Despite its advantages, DP faces a critical challenge: poor interfacial adhesion between the hydrophobic PTFE binder and the hydrophilic cathode active material (CAM), particularly LiNi 0.8 Mn 0.1 Co 0.1 O 2 (NMC811), which undermines electrode performance. Here, to address this, we introduced a novel vapor-phase trimethoxymethylsilane (TMMS) coating to hydrophobize the CAM surface, enhancing compatibility with PTFE. This surface modification significantly enhances binder – CAM interactions, enabling uniform mixing and robust electrode integrity without damaging the CAM particles. Our findings advance the feasibility of environmentally sustainable and cost-effective dry processing, representing a significant step toward sustainable battery manufacturing.

Choi, Junbin [Oak Ridge National Laboratory (ORNL)↗

NASA NTRSDate not supplied

Packed Bed Reactor Experiment (PBRE)-2: Pressure Drop Measurements in Microgravity

Single and two-phase flow through porous media are encountered on ground and in space in numerous applications related to life support systems, fuel cells, chemical/materials processing and transporting nutrients to plants. These systems operate differently in the microgravity environment encountered in space travel because the density differences no longer cause the phases to separate or “drain” under the body force of gravity. In the absence of gravity, the interfacial or capillary forces play a more significant role in determining the operational variables such as phase distribution, liquid holdup, and pressure drop especially when the liquid inertia and viscous forces are at minimum. Lower liquid flow rates in air-water two-phase flows represent the case for most of the space processes that depend on two-phase flows in porous media. The Packed Bed Reactor Experiment (PBRE) was developed and flown on the International Space Station (ISS) by NASA to extend a series of fundamental studies of gas-liquid flows through porous media. The goal of the this series of flight experiments (PBRE-1 and PBRE-2) is to better understand the hydrodynamics of two phase flows in porous media in flow regimes dominated by inertia and viscous effects and understanding the role of the interfacial forces and their role in determining the flow dynamics. The flight experiments were preceded by a series of low gravity experiments performed on the low gravity aircraft. These experiments led to the development of a semi-empirical two-phase pressure drop and flow pattern transition in support of a number of reactor beds planned for water reclamation processes onboard of the international space station. The PBRE flight experiment was designed to deliver a wide range of tightly controlled gas (nitrogen) and liquid (water) flows to one of two interchangeable test sections differing only in the type of internal packing material. In this paper, we describe the PBRE-2 experiment and present preliminary low gravity data on pressure drop and compare with semi-empirical model pressure drop predictions. This work is supported by the National Aeronautics and Space Administration (NASA) under grant no. 80NSSC20K0830

Suratman Number↗