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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

DOE-VFP; Surface Engineered Multifunctional Zeolite Composite for Photodegradation of Per- and Polyfluoroalkyl substances (PFAS) in Aqueous Medium

Per- and Polyfluoroalkyl substances (PFAS) are widely used compounds proven to bioaccumulate and result in detrimental health effects. On October 18, 2021 the United States Environmental Pollution Agency (EPA) released a strategic roadmap to address PFAS that includes the investment in effective research that accelerates cleanup. Existing water treatment technologies for PFAS removal are based on adsorptive removal, are commonly single-use and result in pollutant-laden waste, leading to costly disposal processes. Here we proposed the development of a zeolite-TiO 2 composite for removal and degradation of PFAS. The composite is advantageous as it can be easily integrated into water treatment facilities, is multifunctional, and minimizes waste through regeneration. We studied the adsorptive capacity of zeolites 13X, 3A, 4A and 5A for an anionic PFAS surrogate, methyl orange (MO). Zeolite 3A showed the highest adsorptive capacity, followed by 4A, 5A, and 13X when incubated with 15 ppm MO for 3 hours. Depositing Au-nanospheres on the zeolites surface reduced MO adsorption for all zeolites. We also investigated the photodegradation capacity of TiO 2 , Fe 2 O 3 , Au-TiO 2 , and Au-Fe 2 O 3 , ranking their performance as TiO2 > Fe2O3 > Au-TiO 2 > Au-Fe 2 O 3 under 254 nm light in a 10 ppm MO solution. Our results highlight the favorable adsorption of small pore size zeolites for PFAS surrogates and the potential of TiO2 as a photocatalyst for PFAS degradation. We can further study and integrate the composite's components at our home institution. Other notable achievements of our VFP team includes the submission of two funding proposals, two poster presentations and one invited talk thus showcasing our progress.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2024

Growth of Well-Defined Model Catalysts for Electrochemistry: From Surface Science Studies to Electrocatalytic CO2 Conversion

We combined ultrahigh vacuum (UHV) surface science techniques, electrochemical measurements, and computational modeling to investigate electrocatalytic systems that are crucial components of the carbon management effort, including oxygen evolution reactions (OER) and CO2 reduction reactions (CO2RR). Well-defined Model catalysts were grown on substrates in the UHV chamber and characterized with X-ray photoelectron spectroscopy (XPS) and scanning tunneling microscopy (STM). Selected model electrocatalysts were then tested in electrochemical cells to establish the structure-property relationships in OER and CO2RR. Our results showed that the edge sites of Fe2O3 grown on Au(111) were the most active toward OER and incorporation of Ni at the edge sites (NiFeOx) further boosted their OER activity. We also resolved the size-dependent electrocatalytic CO2-to-CO conversion of the Ag nanoparticle electrocatalysts with average particle diameter between 2 to 6 nm: smaller diameter (< 3 nm) particles favored H2 evolution reaction (HER) due to a high population of Ag edge sites, whereas larger diameter particles favored CO2RR as the population of Ag(100) surface sites grew. We further discovered that electronic interactions between small diameter Ag particles and highly defective carbon supports could break the size-dependent CO2RR selectivity, resulting in highly selective (CO Faradaic Efficiency > 90%) and active Ag nanoparticle electrocatalysts with sizes < 2 nm diameter.

Deng, Xingyi↗
DOE OSTI2024

Reduction of Iron (III) Oxide in Microwaves Toward Gasification Studies

The purpose of this study is to reduce hematite (Fe2O3) using hydrogen (H2), carbon monoxide (CO), and methane (CH4) gases using microwave irradiation. Conventional temperature programmed reduction of iron phase transformation under H2, CO, and CH4 agree with the literature. Furthermore, the activation energy for the iron phase transformation in a conventional reactor was in the order of H2>CO>CH4, suggesting that CH4 was the best reductant to initiate the reduction at a much lower temperature than CO, and CO was significantly better than H2 atmosphere. Due to the uneven temperature distribution, the apparent activation energy of microwave reduction under H2 was approximately 1/4th when compared to the conventional reduction in H2. X-ray diffraction (XRD) analysis showed a mixed oxide phase in microwave reduction as opposed to the clear phase transformation in conventional studies. To combat the temperature measurement issues in microwave studies, fiber optic sensors and Forward Looking InfraRed (FLIR) sensors were used to acquire the actual temperature distribution in the catalyst bed. Therefore, a reasonably accurate activation energy estimation was achieved in the catalyst bed. Combining these with the characterization and quantification of the different iron phases in microwave reduction will provide a blueprint for future microwave-assisted gasification studies.

Aireddy, Divakar Reddy↗
DOE OSTI2024

Development of Manganese and Iron Mixed Metal Oxides for Thermochemical Energy Storage

Energy storage plays an essential role for sustainable and renewable energy use in an effort to reduce carbon emissions. Thermochemical energy storage (TCES) is a favorable alternative to fossil fuel energy systems and a promising solution to the intermittency problem of renewable energy sources (such as solar energy). TCES stores energy in the form of chemical bonds using reversible redox reactions (such as manganese metal oxides). This study developed manganese oxide (Mn2O3) and iron oxide (Fe2O3) with an inert dispersant of silicon dioxide (SiO2) (Mn-Fe-Si) for potential large scale energy storage application. These metal oxides are nontoxic, cheap, and relatively abundant. The materials were prepared with varying metal oxide content using physical mixing in a ball mill, pressure pelletization and calcination at different temperatures. Redox cycle tests were conducted using differential scanning calorimetry combined with thermogravimetric analysis (TGA-DSC). The Mn-Fe-Si materials had higher cyclability and energy release compared to the pure metal oxides and manganese oxide with SiO2. The calcination temperature had a significant effect on releasable energy due to the interactions between the oxides. The Mn-Fe-Si mixture calcined at high temperature (1000oC) showed the highest average energy storage density.

Wilkinson, Olivia↗
DOE OSTI2025

Developments in Processing Criteria for Iron Phosphate Waste Form Design for Treating Electrorefiner Salt Wastes

This report describes work done under a Nuclear Energy University Partnership (NEUP) project that included a collaborative effort between Pacific Northwest National laboratory, University of Nevada Reno, University to Utah, and Missouri University of Science and Technology. In this project, the main goals were the following: (1) to assess H3PO4 dechlorination parameters for halide removal from salt simulants, (2) to evaluate crucible compatibility with iron phosphate glass melts, and (3) to evaluate waste form properties within a ternary system of P2O5 (added as H3PO4), Fe2O3 and fission product simulants.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

Preliminary Techno-Economic Assessment of Gas Switching Reforming (GSR) of Natural Gas for Pure Hydrogen Production and Power Generation with Integrated CO2 Capture

The increasing demand for hydrogen and the CO2 intensity of natural gas (NG) reforming motivate the development of low-carbon-emission hydrogen production technologies. Gas Switching Reforming (GSR) is an advanced auto-thermal reforming technology that produces hydrogen or syngas from natural gas. It integrates inherent CO2 capture by utilizing a specialized oxygen carrier in a single fluidized bed reactor, eliminating the need for complex, energy-intensive post-combustion separation. GSR technology builds upon Chemical Looping Reforming (CLR), an experimentally proven technology with strong potential for scaling up. In this study, select oxygen carriers (OC) (NiO/Al2O3, Fe2O3-CeO2/Al2O3, and magnetite) were tested in methane steam reforming in a fixed bed reactor to determine their relative reactivities under relevant conditions for GSR (800 °C, 7 bar total pressure). Process models were then developed to perform techno-economic analysis (TEA) of GSR for hydrogen production (GSR-H₂) and a combined cycle (GSR-CC) in which high-purity H₂ is fired in a gas turbine to produce electricity. Operating at 10 bar and 1100 °C and with the additional recovery steps implemented increased H₂ production by ~30% and improved efficiency relative to prior studies. For GSR-H₂, the levelized cost of hydrogen (LCOH) is 1.61–1.64 $/kg-H₂, competitive with a reference SMR case, though operating and maintenance costs are higher due to increased electricity demand. GSR-CC has a significantly higher levelized cost of electricity (LCOE) than its reference NGCC (natural gas combined cycle) plant, suggesting it is less competitive; however, increasing production scale could make it more attractive. Life-cycle results for GSR-H2 indicate NG consumption drives ~75% of total global warming impacts (~2.3 kg CO2 eq/kg H2). An environmental, health, and safety screening suggests iron-based carriers are comparatively safer, whereas NiO may pose greater risks. Overall, GSR-H2 is a scalable, competitive option for hydrogen production using nickel and non-nickel OC.

03 NATURAL GAS↗
DOE OSTI2025

Preliminary techno-economic assessment of gas switching reforming (GSR) of natural gas for pure hydrogen production and power generation with integrated CO2 capture

The increasing demand for hydrogen and the CO2 intensity of natural gas (NG) reforming motivate the development of low-carbon-emission hydrogen production technologies. Gas Switching Reforming (GSR) with integrated CO2 capture, a technology based on Chemical Looping Reforming (CLR), has been experimentally proven and shows potential for scale-up. In this study, select oxygen carriers (OC) (NiO/Al2O3, Fe2O3-CeO2/Al2O3, and magnetite) were tested in methane steam reforming in a fixed bed reactor to determine their relative reactivities under relevant conditions for GSR (800 °C, 7 bar total pressure). Process models were then developed to perform techno-economic analysis (TEA) of GSR for hydrogen production (GSR-H2) and a combined cycle (GSR-CC) in which high-purity H2 is fired in a gas turbine to produce electricity. Operating at 10 bar and 1100 °C and with the additional recovery steps implemented increased H2 production by ∼ 30% and improved efficiency relative to prior studies. For GSR-H2, the levelized cost of hydrogen (LCOH) is 1.61–1.64 $/kg-H2, competitive with a reference SMR case, though operating and maintenance costs are higher due to increased electricity demand. GSR-CC has a significantly higher levelized cost of electricity (LCOE) than its reference NGCC (natural gas combined cycle) plant, suggesting it is less competitive; however, increasing production scale could make it more attractive. Life-cycle results for GSR-H2 indicate NG consumption drives ∼ 75% of total global warming impacts (∼2.3 kg CO2 eq/kg H2). An environmental, health, and safety screening suggests iron-based carriers are comparatively safer, whereas NiO may pose greater risks. Overall, GSR-H2 is a scalable, competitive option for hydrogen production using nickel and non-nickel OC.

03 NATURAL GAS↗
DOE OSTI2021

Antiferromagnetic Oxide Thin Films for Spintronic Applications

Antiferromagnetic oxides have recently gained much attention because of the possibility to manipulate electrically and optically the Néel vectors in these materials. Their ultrafast spin dynamics, long spin diffusion length and immunity to large magnetic fields make them attractive candidates for spintronic applications. Additionally, there have been many studies on spin wave and magnon transport in single crystals of these oxides. However, the successful applications of the antiferromagnetic oxides will require similar spin transport properties in thin films. In this work, we systematically show the sputtering deposition method for two uniaxial antiferromagnetic oxides, namely Cr2O3 and α-Fe2O3, on A-plane sapphire substrates, and identify the optimized deposition conditions for epitaxial films with low surface roughness. We also confirm the antiferromagnetic properties of the thin films. The deposition method developed in this article will be important for studying the magnon transport in these epitaxial antiferromagnetic thin films.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Ab Initio Molecular Dynamics Insights into Stress Corrosion Cracking and Dissolution of Metal Oxides

Oxide phases such as α-Fe2O3 (hematite) and α-Al2O3 (corundum) are highly insoluble in water; however, subcritical crack growth has been observed in humidity nonetheless. Chemically induced bond breaking at the crack tip appears unlikely due to sterically hindered molecular transport. The molecular mechanics of a crack in corundum with a reactive force field reveal minimal lattice trapping, leading to bond breaking before sufficient space opens for water transport. To address this, we model a pre-built blunt crack with space for H2O molecule adsorption at the tip and show that it reduces fracture toughness by lowering the critical J-integral. Then, we explore stress-enhanced dissolution to understand the mechanism of crack tip blunting in the oxide/water system. Density functional theory combined with metadynamics was employed to describe atomic dissolution from flat hematite and corundum surfaces in pure water. Strain accelerates dissolution, stabilizing intermediate states with broken bonds before full atom detachment, while the free energy profile of unstrained surfaces is almost monotonic. The atomistic calculations provided input for a kinetic model, predicting the shape evolution of a blunt crack tip, which displays three distinct regimes: (i) dissolution primarily away from the tip, (ii) enhanced blunting near but not at the apex, and (iii) sharpening near the apex. The transition between regimes occurs at a low strain, highlighting the critical role of water in the subcritical crack growth of oxide scales, with dissolution as the fundamental microscopic mechanism behind this process.

Chemistry↗
DOE OSTI2024

Effects of Al Substitution for Fe in Na₅FeSi₄O₁₂ (5.1.8) Glasses: Structure and Crystallization

In this study, the effects of substituting Al for Fe in 5Na2O∙(Al2O3)x∙(Fe2O3)1-x∙8SiO2 glass, x=0 to 1, and Na5AlxFe1-xSi4O12 (5.1.8) crystal, were investigated using thermal analysis, Fe K-edge X-ray absorption, X-ray diffraction, Raman spectroscopy, and Electron Probe Microanalysis. In both glass and crystallized glass, nearly all the Fe was tetrahedrally coordinated Fe3+, as expected from the high concentration of Na2O. The substitution of Al for Fe in the glasses caused the glass transition temperature to increase as polymerization increased, as evidenced by Raman, likely due to both field strength differences of Al vs Fe and a small amount of Fe2+ network modifier present with Fe. After heat treatment at 700 °C for 24 hours, the glasses had crystallized, forming Na2SiO3 and NaAlSiO4 in compositions with high Al concentrations and the 5.1.8 crystal in compositions with high Fe concentrations. Through electron microprobe, it was determined that <0.04 formula unit Al incorporated into the 5.1.8 crystal, i.e. Na5Fe0.96Al0.04Si4O12. The 5.1.8 crystal only formed when Fe concentration was higher than Al in the starting glass.

Antonio, Raine (ORCID:0009000634297975)↗
DOE OSTI2024

PRODUCTION OF GLASS-TO-METAL SEALS USING ADDITIVE MANUFACTURING TECHNIQUES

Glass-to-metal (GtM) seals are hermetic barriers between glass and metal components, often used in the electronic and vacuum industries. Creating the seals traditionally requires heating all the components to the glass melting temperature, where the glass will flow and bond to the metal. Due to the manufacturing constraints of the individual components and sealing conditions there are geometric and material restrictions. Additive manufacturing techniques were used to make GtM seals to reduce these restrictions. Hermetic, single pin seals were produced using printed metal shells, by selective laser melting (SLM), and digital light processing (DLP) printed glass preforms. Glass preforms were printed with photosensitive resin mixed with a silicate sealing glass powder in a 1:2 weight ratio. Thermal analysis, TGA/DSC, and screening experiments were used to determine an organic removal schedule. Video techniques determined a sintering schedule by producing a densification curve at different isothermal holds which were fit with a viscous sintering model. Single pin seals were also produced use a laser assisted manufacturing (LAM) process as an alternative to the conventional furnace sealing process. A Nd:YAG laser was focused on a solid glass preform, heating the glass to form the glass-metal bond. The sealing glass was doped with a transition metal oxide, Fe2O3 or CuO, to increase absorption of the laser wavelength. The interface of hermetic LAM seals were analyzed using electron microscopy, compared to conventional prepared seals, finding a reduction of interfacial morphologies.

Read, Aaron Reece↗
DOE OSTI2024

Gyromagnetic nonlinear transmission line for radio frequency signal generation and pulse compression

Disclosed are non-linear transmission lines using ferromagnetic materials to generate ferromagnetic resonance oscillations. In one aspect, a non-linear transmission line apparatus is disclosed. The apparatus includes an outer conductor having a first side and a second internally facing side, and an inner conductor positioned internal to the non-linear transmission line apparatus. The apparatus further includes a ferromagnetic material surrounding the inner conductor, wherein the ferromagnetic material comprises nanoparticles of an ε-polymorph of iron oxide expressed as ε-Fe2O3. The apparatus also includes a first dielectric material positioned between the outer conductor and the inner conductor, the dielectric material in contact with both the ferromagnetic material and with the second internally facing side of the outer conductor, wherein the outer conductor, the inner conductor, the dielectric material and the ferromagnetic material form the nonlinear transmission line.

Schneider, Joseph Devin↗
DOE OSTI2021

Selective Removal of Perfluorobutyric Acid Using an Electroactive Ion Exchanger Based on Polypyrrole@Iron Oxide on Carbon Cloth

Perfluorabutyric acid (PFBA) is one classify of perfluoroalkyl and polyfluoroalkyl substances (PFASs), which is applied to wide-spread industry compounds. The removal of PFBA has attracted considerable scientific interest in recent decades because it caused environmental pollutions and human diseases. For removing PFASs from wastewater, the adsorption method has been commonly used for the remediation of PFASs. However, it is usually limited by the inevitable “secondary waster” produced in this treatment process. In this work, PFBA can be removed effectively by synergizing the electrically switched ion exchange (ESIX) and a novel nanostructured ion exchanger. Herein, the nanostructured ion exchanger is designed by coating polypyrrole (PPy) @ Fe 2 O 3 nanoneedle on carbon cloth (PPy@Fe 2 O 3 NN-CC). Overall, results show that PPy@Fe 2 O 3 NN-CC film enhances ion exchange speed and efficiency, which endures its high-capacity adsorption ability and rapid regeneration property, thereby reducing secondary waste. Moreover, ESIX based on PPy@Fe 2 O 3 NN-CC has high selectivity for adsorption of PFBA over Cl - , SO 4 2- and NO 3 - .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Narrowing the band gap and suppressing electron–hole recombination in β-Fe 2 O 3 by chlorine doping

Here, the effects of halogen (F, Cl, Br, I, and At) doping in the direct-band-gap β-Fe 2 O 3 semiconductor on its band structures and electron–hole recombination have been investigated by density functional theory. Doping Br, I, and At in β-Fe 2 O 3 leads to transformation from a direct-band-gap semiconductor to an indirect-band-gap semiconductor because their atomic radii are too large; however, F- and Cl-doped β-Fe 2 O 3 remain as direct-band-gap semiconductors. Due to the deep impurity states of the F dopant, this study focuses on the effects of the Cl dopant on the band structures of β-Fe 2 O 3 . Two impurity levels are introduced when Cl is doped into β-Fe 2 O 3 , which narrows the band gap by approximately 0.3 eV. After doping Cl, the light-absorption edge of β-Fe 2 O 3 redshifts from 650 to 776 nm, indicating that its theoretical solar to hydrogen efficiency for solar water splitting increases from 20.6% to 31.4%. In addition, the effective mass of the holes in halogen-doped β-Fe 2 O 3 becomes significantly larger than that in undoped β-Fe 2 O 3 , which may suppress electron–hole recombination.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2023

Unidirectional Spin Hall Magnetoresistance in Antiferromagnetic Heterostructures

Unidirectional spin Hall magnetoresistance (USMR) has been widely reported in the heavy metal/ferromagnet bilayer systems. We observe the USMR in Pt/α-Fe 2 ⁢O 3 bilayers where the α-Fe 2 ⁢O 3 is an antiferromagnetic (AFM) insulator. Systematic field and temperature dependent measurements confirm the magnonic origin of the USMR. The appearance of AFM-USMR is driven by the imbalance of creation and annihilation of AFM magnons by spin orbit torque due to the thermal random field. However, unlike its ferromagnetic counterpart, theoretical modeling reveals that the USMR in Pt/α-Fe 2 ⁢O 3 is determined by the antiferromagtic magnon number with a non-monotonic field dependence. In conclusion, our findings extend the generality of the USMR which pave the ways for the highly sensitive detection of AFM spin state.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Mesoporous Carbon-Based PGM-Free Catalyst Cathodes

Polymer electrolyte membrane fuel cell (PEMFC) is the most promising energy conversion technology which can be used as the power sources for the electric vehicles with the ultimate cleanness, (no carbon emission from the use of hydrogen), much-improved energy conversion efficiency, longer range, and rapid refueling. However, due to the large amount of platinum group metal (PGM) catalyst used in PEMFC electrodes, the high cost is the bottleneck for the broad commercialization of PEMFCs for transportation. Hence, there is a critical need to develop low-cost, high-performance PGM-free cathode catalysts that can dramatically reduce the cost of the catalyst in the PEMFC by one to two orders of magnitude. However, before PGM-free cathodes become viable, several technical challenges associated with PGM-free cathodes must be addressed, including the insufficient activity and stability of the catalysts as well as the large transport losses from the much thicker catalyst layer in the electrodes.

08 HYDROGEN↗