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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 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Direct Evidence of a Chemical Conversion Mechanism of Atomic-Layer-Deposited TiO 2 Anodes During Lithiation Using LiPF 6 Salt

Titanium dioxide has been identified as a prospective anode material for use in lithium ion batteries. The higher lithiation potential of TiO 2 versus other common anodes is more electrochemically compatible with most organic electrolytes, thus leading to reduced solid electrolyte interphase formation and overall more stable battery systems. However, in this study TiO 2 has exhibited poor cycling stability with common electrolytes containing lithium hexafluorophosphate (LiPF 6 ) salt. Combined electrochemical and spectroscopic analyses have revealed this to be due to the onset of reversible fluorination of the anode and chemical conversion of TiO 2 to TiOF 2 during lithiation. Comparison of electrochemical cycling of atomic-layer-deposited TiO2 anodes using LiPF6 with and without a hydrofluoric acid scavenger, tributylamine, to cycling using a nonfluorinated lithium perchlorate (LiClO 4 ) salt indicates that the in situ formation of hydrofluoric acid in the electrolyte from decomposition of the PF$_{6^–}$ anion alters the lithiation electrochemistry. X-ray photoelectron spectroscopy (XPS) analysis and time-of-flight secondary-ion mass spectrometry (ToF SIMS) depth profiling measurements confirmed the presence of TiF 2 and TiOF surface and bulk phases, respectively, in the electrode upon lithiation.

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

Amine Structure Governs Corrosion Rates of Copper Catalysts in Electrochemical Reactive Capture of CO 2

Reactive capture of CO 2 (RCC) offers an integrated approach that combines CO 2 capture with its direct electrochemical conversion, eliminating the need for CO 2 release from the capture agent. By avoiding the pH, pressure, and temperature swings required for the release step, RCC has the potential to reduce both energy consumption and capital costs compared to the conventional sequential process of CO 2 capture, release, concentration, and conversion. Amines, widely used in industrial CO 2 capture, face challenges in RCC systems due to their incompatibility with transition metal catalysts as well as their tendency to promote electrode corrosion and parasitic hydrogen evolution. Identifying suitable combinations of amines and catalysts is therefore critical to enabling integrated CO 2 capture and conversion. Here, this work systematically investigates the performance of four primary and four secondary amines for RCC on polycrystalline Cu catalysts. Among the eight tested amines, only dimethylamine showed no measurable Cu corrosion near the open circuit potential. In contrast, ammonia, methylamine, ethylamine, monoethanolamine, diethylamine, diethanolamine, and piperazine all induced Cu corrosion. Corrosion rates correlate with the pK a and steric hindrance of the amines, highlighting key parameters for catalyst–amine codesign. Grand canonical DFT calculations indicate a correlation between the adsorption strength of protonated amines, their pK a , and the extent of Cu corrosion, suggesting that both the surface binding of protonated amines and the lability of their protons play critical roles in corrosion acceleration near open circuit potentials. These finding suggest that amines with high pK a values and weak binding of their protonated forms to Cu surfaces are preferred, as they offer better corrosion resistance.

Choi, Jounghwan [Univ. of California, Los Angeles,↗
DOE OSTI2025

Spin-Polarized Oxygen Evolution Reaction Enabled by Chiral Molecules Coupled with Ferromagnetic Electrocatalysts

The discovery of chirality-induced spin selectivity (CISS) revolutionized our understanding of the capabilities of chiral molecules, revealing that chiral molecules can function as spin filters, aligning the spin orientation of electrons when they transmit through them. Recently, CISS has been exploited to direct energy conversion, especially the oxygen evolution reaction (OER). However, despite the remarkable progress that has been achieved, the effect of CISS in influencing the intermediate species formation and changing the rate-determining step (RDS) is still vague. To understand those key reaction mechanism steps, electrocatalysts with distinct magnetic characteristics, ferromagnetic CoFe2O4 and paramagnetic Co3O4, were synthesized. The results show that spin-polarized charge carriers retain their spin alignment when coupled with ferromagnetic CoFe2O4, akin to the behavior observed under a magnetic field. The Tafel analysis and kinetic isotope studies (kinetic isotope effect) suggest that in the absence of chiral molecules, the initial electron transfer step, the formation of O* species, governs the rate-determining step (RDS). However, introducing chiral molecules shifts the RDS to a combination of the first and second electron transfers, leading to the formation of OOH*. This conclusion was further supported by in situ infrared spectroscopy, which shows that l-methionine-modified CoFe2O4 (l-CoFe2O4) promotes the formation of OOH*, a key intermediate for O2 generation. This study highlights the critical role of CISS in affecting the OER mechanism and intermediate species formation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Giant magnetoelectric effects achieved by tuning spin cone symmetry in Y-type hexaferrites

Multiferroics materials, which exhibit coupled magnetic and ferroelectric properties, have attracted tremendous research interest because of their potential in constructing next-generation multifunctional devices. The application of single-phase multiferroics is currently limited by their usually small magnetoelectric effects. Here, we report the realization of giant magnetoelectric effects in a Y-type hexaferrite Ba 0.4 Sr 1.6 Mg 2 Fe 12 O 22 single crystal, which exhibits record-breaking direct and converse magnetoelectric coefficients and a large electric-field-reversed magnetization. We have uncovered the origin of the giant magnetoelectric effects by a systematic study in the Ba 2-x Sr x Mg 2 Fe 12 O 22 family with magnetization, ferroelectricity and neutron diffraction measurements. With the transverse spin cone symmetry restricted to be two-fold, the one-step sharp magnetization reversal is realized and giant magnetoelectric coefficients are achieved. Our study reveals that tuning magnetic symmetry is an effective route to enhance the magnetoelectric effects also in multiferroic hexaferrites.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Harnessing liquid-in-liquid printing and micropatterned substrates to fabricate 3-dimensional all-liquid fluidic devices

Systems comprised of immiscible liquids held in non-equilibrium shapes by the interfacial assembly and jamming of nanoparticle-polymer surfactants have crucial potential to advance catalysis, chemical separations, energy storage and conversion. Spatially directing functionality within them and coupling processes in both phases remains a challenge. In this work, we exploit nanoclay-polymer surfactant assemblies at an oil-water interface to produce a semi-permeable membrane between the liquids, and from them all-liquid fluidic devices with bespoke properties. Flow channels are fabricated using micropatterned 2D substrates and liquid-in-liquid 3D printing. The anionic walls of the device can be functionalized with cationic small molecules, enzymes, and colloidal nanocrystal catalysts. Multi-step chemical transformations can be conducted within the channels under flow, as can selective mass transport across the liquid-liquid interface for in-line separations. These all-liquid systems become automated using pumps, detectors, and control systems, revealing a latent ability for chemical logic and learning.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Partial oxidation of methane to methanol on boron nitride at near critical acetonitrile

Abstract Direct catalytic conversion of methane to methanol with O 2 has been a fundamental challenge in unlocking abundant natural gas supplies. Metal-free methane conversion with 17% methanol yield based on the limiting reagent O 2 at 275 °C was achieved with near supercritical acetonitrile in the presence of boron nitride. Reaction temperature, catalyst loading, dwell time, methane–oxygen molar ratio, and solvent-oxygen molar ratios were identified as critical factors controlling methane activation and the methanol yield. Extension of the study to ethane (C2) showed moderate yields of methanol (3.6%) and ethanol (4.5%).

03 NATURAL GAS↗
DOE OSTI2015

Piezoelectric and opto-electrical properties of silver-doped ZnO nanorods synthesized by low temperature aqueous chemical method

In this paper, we have synthesized Zn{sub 1−x}Ag{sub x}O (x = 0, 0.03, 0.06, and 0.09) nanorods (NRs) via the hydrothermal method at low temperature on silicon substrate. The characterization and comparison between the different Zn{sub 1−x}Ag{sub x}O samples, indicated that an increasing Ag concentration from x = 0 to a maximum of x = 0.09; All samples show a preferred orientation of (002) direction with no observable change of morphology. As the quantity of the Ag dopant was changed, the transmittances, as well as the optical band gap were decreased. X-ray photoelectron spectroscopy data clearly indicate the presence of Ag in ZnO crystal lattice. A nanoindentation-based technique was used to measure the effective piezo-response of different concentrations of Ag for both direct and converse effects. The value of the piezoelectric coefficient (d{sub 33}) as well as the piezo potential generated from the ZnO NRs and Zn{sub 1−x}Ag{sub x}O NRs was found to decrease with the increase of Ag fraction. The finding in this investigation reveals that Ag doped ZnO is not suitable for piezoelectric energy harvesting devices.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Regimes of enhanced electromagnetic emission in beam-plasma interactions

The ways to improve the efficiency of electromagnetic waves generation in laboratory experiments with high-current relativistic electron beams injected into a magnetized plasma are discussed. It is known that such a beam can lose, in a plasma, a significant part of its energy by exciting a high level of turbulence and heating plasma electrons. Beam-excited plasma oscillations may simultaneously participate in nonlinear processes resulting in a fundamental and second harmonic emissions. It is obvious, however, that in the developed plasma turbulence the role of these emissions in the total energy balance is always negligible. In this paper, we investigate whether electromagnetic radiation generated in the beam-plasma system can be sufficiently enhanced by the direct linear conversion of resonant beam-driven modes into electromagnetic ones on preformed regular inhomogeneities of plasma density. Due to the high power of relativistic electron beams, the mechanism discussed may become the basis for the generator of powerful sub-terahertz radiation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Mechanism of selective benzene hydroxylation catalyzed by iron-containing zeolites

A direct, catalytic conversion of benzene to phenol would have wide-reaching economic impacts. Fe zeolites exhibit a remarkable combination of high activity and selectivity in this conversion, leading to their past implementation at the pilot plant level. There were, however, issues related to catalyst deactivation for this process. Mechanistic insight could resolve these issues, and also provide a blueprint for achieving high performance in selective oxidation catalysis. Recently, we demonstrated that the active site of selective hydrocarbon oxidation in Fe zeolites, named α-O, is an unusually reactive Fe(IV)=O species. Here, we apply advanced spectroscopic techniques to determine that the reaction of this Fe(IV)=O intermediate with benzene in fact regenerates the reduced Fe(II) active site, enabling catalytic turnover. At the same time, a small fraction of Fe(III)-phenolate poisoned active sites form, defining a mechanism for catalyst deactivation. Density-functional theory calculations provide further insight into the experimentally defined mechanism. The extreme reactivity of α-O significantly tunes down (eliminates) the rate-limiting barrier for aromatic hydroxylation, leading to a diffusion-limited reaction coordinate. This favors hydroxylation of the rapidly diffusing benzene substrate over the slowly diffusing (but more reactive) oxygenated product, thereby enhancing selectivity. This defines a mechanism to simultaneously attain high activity (conversion) and selectivity, enabling the efficient oxidative upgrading of inert hydrocarbon substrates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Liquid Tin Anode Direct Coal Fuel Cell (Final Program Report)

This SBIR program will result in improved LTA cell technology which is the fundamental building block of the Direct Coal ECL concept. As described below, ECL can make enormous efficiency and cost contributions to utility scale coal power. This program will improve LTA cells for small scale power generation. As described in the Commercialization section, there are important intermediate military and commercial markets for LTA generators that will provide an important bridge to the coal power application. The specific technical information from this program relating to YSZ electrolyte durability will be broadly applicable SOFC developers working on coal based SOFC generally. This is an area about which very little is currently known and will be critical for successfully applying fuel cells to coal power generation.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2012

High-Efficiency Low-Cost Thin-Film GaAs Photovoltaic Module Development Program: July 14, 2010 - January 13, 2012 (Final Technical Progress Report)

This is the final technical progress report of the High-Efficiency Low-Cost Thin-Film GaAs Photovoltaic Module Development Program. Alta Devices has successfully completed all milestones and deliverables established as part of the NREL PV incubator program. During the 18 months of this program, Alta has proven all key processes required to commercialize its solar module product. The incubatorfocus was on back end process steps directed at conversion of Alta's high quality solar film into high efficiency 1-sun PV modules. This report describes all program deliverables and the work behind each accomplishment.

14 SOLAR ENERGY↗
DOE OSTI2021

Roundtable on Foundational Science for Carbon-Neutral Hydrogen Technologies (Technology Status Document)

This document summarizes the status of carbon-neutral hydrogen production, storage and transport, and utilization. The state of the art in the implementation, limitations, and challenges of these technologies are summarized. Sources of hydrogen are broadly categorized as hydrcoarbons or water and the processes used to convert these sources to hydrogen as catalytic, thermochemical, or electrochemical. Catalytic steam methane reforming of methane is the dominant process today. Other processes have smaller production volumes and the technology is less mature, but are being deployed at increasing rates, most notably water electrolyzers for hydrogen fueling stations. Efficient transport and storage of hydrogen is one of the major challenges facing a hydrogen-based energy economy. This arises in part from its low volumetric energy density necessitating very high pressures or cryogenic temperatures to store sufficient amounts for practical applications. High-pressure compressed hydrogen cylinders are the incumbent hydrogen storage technology for applications such as light-duty fuel cell electric vehicles, for example. The storage of hydrogen in materials or in chemicals is being pursued to address the issues associated with compression, such as parasitic energy loss and weight, size, and cost of storage containers. The complex nature of the chemical and physical processes involved in the uptake, storage, and release of hydrogen has slowed the discovery of suitable hydrogen storage materials. Both small and large-scale storage face the challenge of embrittlement of the storage media by hydrogen. There is a myriad of uses of hydrogen offering the promises of improving the efficiency of various applications and reducing or eliminating CO 2 emissions. These range from direct electrochemical conversion to electricity to power vehicles and grid-level stationary applications to combustion to production of chemicals and commodities. One of the most impactful applications in terms of reduction of CO 2 emissions is fuel cell passenger vehicles and heavy-duty vehicles such as class 8 trucks. The challenges facing widespread deployment of fuel cells, beyond the major hurdle of the lack of a hydrogen distribution infrastructure, are cost and durability, primarily related to the precious metal cathode catalyst and its durability. The other uses of hydrogen from conversion to hydrocarbons, polymer upcycling, and upgrading of bio-oils are at varying stages of maturity and also face fundamental challenges associated with catalytic processes and materials.

08 HYDROGEN↗
DOE OSTI2024

Studies of High Energy Density Discharge and Laser-Driven Deflagrating Plasma Stagnations

The goal of this proposal is to develop an understanding of the thermalization and mixing of high energy density (HED) interpenetrating and stagnating plasma deflagrations on two different platforms. The first is opposing gas-fed Z-pinch plasma expansions in a facility at Stanford University. The second is the convergence of multiple deflagration fronts generated by inverted corona laser ablations through experiments carried out by the P.I. as part of a larger team at the University of Rochester Laboratory for Laser Energetics. The link between the two platforms is the role played by kinetic effects that impact mixing and the conversion of directed to thermal energy. Such kinetic effects are important because of the relatively high temperatures despite high plasma densities.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Collaborative Research: Vlasov-Maxwell Simulations to Resolve Electron Heating and Dissipation, in Quasi-Perpendicular Shocks

The major goals of the project are to study three fundamental questions related to collisionless, non-relativistic, quasi-perpendicular shocks by combining continuum Vlasov-Maxwell simulations (the Gkeyll framework) and high resolution, in situ heliospheric observations from the MMS spacecraft. The specific questions are: 1. How and where are electrons energized and heated in a quasi-perpendicular shock, including the ultimate source of entropy production? 2. What role do waves, turbulence, and secondary instabilities play in the conversion of directed flow energy to electron energy? 3. How do the parameters of the shock determine the energization of electrons?

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Technical Considerations on MURR Control Blade Design Change and Testing using a New Metal Matrix Composite

The University of Missouri Research Reactor (MURR) is one of six research reactors, including a critical facility, that are pursuing conversion as part of a collaboration with the U.S. Department of Energy National Nuclear Security Administration Material Management and Minimization Office of Reactor Conversion and Uranium Supply, under the U.S. High Performance Research Reactors (USHPRR) conversion project. Five of the six USHPRR are planned to convert from highly enriched uranium (HEU) fuel using a low-enriched uranium (LEU) high assay monolithic alloy of uranium-10 wt% molybdenum (U-10Mo). As part of the conversion safety analysis, it is necessary to demonstrate the safety performance of the proposed core fueled with LEU as compared to the current HEU cores. The MURR reactor is planning to switch to a new control blade design that uses a metal matrix composite of boron carbide (B 4 C) and aluminum as the absorber in place of Boral®. Since MURR is expected to adopt the new metal matrix composite control blade design prior to conversion, the impact of the new blade design on the neutronics characteristics of the MURR cores for conversion are analyzed in this work through updates to incorporate the changes to the blade design in conversion models as they directly impact the LEU conversion safety analysis. The quantitative comparison shows that the neutronics and thermal hydraulic behavior of one metal matrix composite blade replacing a Boral blade is comparable for the two example MURR LEU and HEU cores states considered. Geometrical changes in the metal matrix composite blade design, combined with a 4% increase in areal boron density, showed local heating effects up to 20% higher than the Boral design. As expected, the metal matrix composite showed slightly lower heat depositions and absorber region temperatures for the LEU cases compared to HEU. Although this analysis was comparative for a single blade, maximum control blade temperatures for both Boral, metal matrix composite, and HEU/LEU remained below 100 °C, though additional analysis at a core level could differ. A qualitative irradiation behavior assessment concludes that the mechanisms that may drive swelling and blistering in the current Boral design are eased by the adoption of the metal matrix composite design. The work concludes that the two blade designs are essentially equivalent with regards to neutronics, thermal hydraulics, and expected material behavior under irradiation. However, due to the geometrical changes to the blades including redesigned and thinner cladding, new testing and increased surveillance for distortion and swelling are recommended to confirm the performance of the metal matrix composite control blade design. Where testing is completed prior to conversion, the only anticipated impacts on conversion to LEU U-10Mo fuel would be the need for models and safety analysis incorporating the metal matrix composite control blades.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗