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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Theoretical framework for soft X-ray Fourier transform spectroscopy using the Wigner function

This work presents a theoretical framework for the propagation of partially coherent Gaussian radiation in a modified Mach–Zehnder interferometer designed for Fourier transform spectroscopy (FTS) applications. Using the Wigner function formalism, we analytically propagate the radiation through the system and benchmark our approach by comparing the resulting interference pattern and interferogram with previous works in the diffraction limit. Our analysis reveals that the transverse coherence length requirement of the incident light field for detectable modulation is less stringent than previously assumed. Additionally, we provide theoretical demonstrations of FTS performance across various wavelengths using the proposed setup. These findings underscore the potential of this interferometer to achieve high-resolution FTS in the soft X-ray regime.

Fourier transform spectroscopy↗
DOE OSTI2025

A comprehensive review of diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) techniques in protonic ceramic cells (PCCs): Current status and future perspective

Protonic ceramic cells (PCCs) have emerged as a promising technology for power generation, energy storage, and value-added chemical synthesis, offering benefits such as fuel flexibility, low emissions, and efficient operation at intermediate temperatures (300–600 ​°C). Recently, significant breakthroughs in materials and manufacturing methods have markedly enhanced the performance of PCCs. However, establishing a fundamental understanding of their electrocatalytic reactions has gained less attention. As a fast and cost-effective method for physicochemical fingerprinting, diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) has proven to be a surface-sensitive analytical tool for structural and functional studies. This review critically examines the most up-to-date applications of DRIFTS for characterizing key components of PCCs, including oxygen electrodes, protonic electrolytes, and hydrogen electrodes for different applications, with a focus on revealing hydration properties and catalytic reactions, and guiding rational material design. The challenges for advancing DRIFTS, including quantitative capabilities and operando applications for PCC investigations, are highlighted and strategies to tackle these challenges are discussed. Ultimately, this review underscores the critical role of DRIFTS in accelerating the development of high-performance and durable PCCs for next-generation energy solutions, offering methodologies and insights broadly applicable to a wide range of electrochemical energy conversion and storage technologies.

Diffuse Reflectance Infrared Fourier Transform Spe↗
DOE OSTI2025

Probing the proton exchange kinetics of BaZr 0.1 Ce 0.7 Y 0.1 Yb 0.1 O 3− δ ceramic electrolyte by operando diffuse reflectance infrared Fourier transform spectroscopy

Proton exchange kinetics plays an important role in governing the performance of intermediate-temperature protonic ceramic electrolysis cells (PCECs) for hydrogen production. Our understanding of the nature of the surface hydration reaction at the single-cell level, however, remains very limited, hampering further efficiency improvements. Here, in this study, we developed a custom operando diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) platform that operates under high temperature and steam conditions with applied bias. Quantitative investigations of surface H 2 O/D 2 O isotope exchange in a BaZr 0.1 Ce 0.7 Y 0.1 Yb 0.1 O 3−δ (BZCYYb1711) protonic electrolyte-based single cell were conducted under different applied voltages using this DRIFTS platform, to gain molecular-level insight into hydration kinetics. The findings show that the application of an external voltage significantly enhances the surface proton exchange rate, decreasing the apparent activation energy from 29.1 kJ mol −1 at open-circuit voltage (OCV) to 6.8 kJ mol −1 at 1.3 V. In addition, distinct voltage-induced spectral shifts in O–D vibrations point to dynamic changes in surface hydration. These findings demonstrate a sensitive spectroscopic platform for probing interfacial proton processes and reveal strong electrochemical control over surface proton kinetics, offering new opportunities for probing electrolyte hydration behavior in PCECs.

36 - MATERIALS SCIENCE↗
DOE OSTI2024

Broadband rapid-scanning phase-modulated Fourier transform electronic spectroscopy

We present a phase-modulated approach for ultrabroadband Fourier transform electronic spectroscopy. To overcome the bandwidth limitations and spatial chirp introduced by acousto-optic modulators (AOMs), pulses from a 1 µm laser are modulated using AOMs prior to continuum generation. This phase modulation is transferred to the continuum generated in a yttrium aluminum garnet crystal. Separately generated phase-modulated continua in two arms of a Mach-Zehnder interferometer interfere with the difference of their modulation frequencies, enabling physical under-sampling of the signal and the suppression of low-frequency noise. By interferometrically tracking the relative time delay of the continua, we perform continuous, rapid-scanning Fourier transform electronic spectroscopy with a high signal-to-noise ratio and spectral resolution. As proof of principle, we measure the linear absorption and fluorescence excitation spectra of a laser dye and various biological samples.

Javed, Ariba↗
DOE OSTI2024

Photovoltaic Cable Connectors: A Comparative Assessment of the Present State of the Industry

The consequences of failure for balance-of-systems components (such as photovoltaic (PV) cable connectors) include offline module string(s); low system voltage; arc, ground, insulation, and overtemperature faults; triggered fuse(s); system shutdown; and fire. The degradation modes for connectors are studied here through an industry survey and its subsequent examination, which are compared with field-degraded specimens. A total of 117 specimens were obtained from a variety of locations and climates or accelerated tests. A failure analysis for connectors from PV installations was developed (and applied to 54 specimens), including nondestructive examinations (photography, a custom resistance-current scan, and X-ray computed tomography) and destructive examinations (featuring milling of the external plastic, extraction of the internal convolute spring, and potting and polishing in cross section). Surface and through-thickness composition of the metal pins and springs was quantified using scanning electron microscopy with energy-dispersive X-ray spectroscopy. Fourier transform infrared spectroscopy was used to verify the base polymer materials and compare the chemical structure of the connector body, bushing, end nut, and o-ring. Thermogravimetric analysis and differential scanning calorimetry were used to further verify the degradation of the same polymeric components.

cable connectors↗
DOE OSTI2025

Surface Protection and Catalytic CH Alumination

This dataset supports a publication, "Surface Protected Organozirconium Catalyzes C–H Alumination of Saturated Hydrocarbons", and describes the surface-organozirconium catalyzed exchange of ethyl group in AlEt3 for dodecyl or methyl from dodecane or methane. The research describes the benefits of capping remaining surface OH with SiMe3 for improving yields and turnovers. The dataset includes characterization of the precatalyst using solid-state nuclear magnetic resonance spectroscopy and diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS), as well as gas chromatography and solution NMR of reaction products.

Catalysis and mechanisms of reactions↗
DOE OSTI2026

Structure and Dynamics of Imidazolium in an Ionic Liquid-PEGDA Iongel via IR, 2D-IR, and NMR Spectroscopy

Fourier transform infrared (FTIR) absorption spectroscopy, ultrafast two-dimensional infrared (2D-IR) spectroscopy, nuclear magnetic resonance (NMR) spectroscopy, and density functional theory (DFT) calculations show that, in iongels composed of 1-ethyl-3-methylimidazolium bis(trifluoromethyl\-sulfonyl)imide ([C 2 C 1 Im][Tf 2 N]}) and cross-linked poly(ethylene glycol)diacrylate (cl-PEGDA), imidazolium cations solvate PEGDA chains in tight and loose complexes. H/D isotope substitution at the 2-position of the imidazolium ring simplifies the CH-stretching vibrational bands. Tight complexes are characterized by stronger, directional hydrogen bonding interactions between the 2-position of the imidazolium ring and the ethereal oxygens. The loose complexes resemble bulk ionic liquid (IL) non-specifically perturbed by the PEGDA chains.

ionic liquids, carbon dioxide, cross-linked PEGDA,↗
DOE OSTI2024

Infrared Optical Anisotropy in Quasi‐1D Hexagonal Chalcogenide BaTiSe 3

Polarimetric infrared (IR) detection bolsters IR thermography by leveraging the polarization of light. Optical anisotropy, i.e., birefringence and dichroism, can be leveraged to achieve polarimetric detection. Recently, giant optical anisotropy is discovered in quasi-1D narrow-bandgap hexagonal perovskite sulfides, A 1+x TiS 3 , specifically BaTiS 3 and Sr 9/8 TiS 3 . In these materials, the critical role of atomic-scale structure modulations in the unconventional electrical, optical, and thermal properties raises the broader question of the nature of other materials that belong to this family. To address this issue, for the first time, high-quality single crystals of a largely unexplored member of the A 1+x TiX 3 (X = S, Se) family, BaTiSe 3 are synthesized. Single-crystal X-ray diffraction determined the room-temperature structure with the P31c space group, which is a superstructure of the earlier reported P6 3 /mmc structure. The crystal structure of BaTiSe 3 features antiparallel c-axis displacements similar to but of lower symmetry than BaTiS 3 , verified by the polarization dependent Raman spectroscopy. Fourier transform infrared (FTIR) spectroscopy is used to characterize the optical anisotropy of BaTiSe 3 , whose refractive index along the ordinary (E ⊥ c) and extraordinary (E ‖ c) optical axes is quantitatively determined by combining ellipsometry studies with FTIR. With a giant birefringence Δn ∼ 0.9, BaTiSe 3 emerges as a new candidate for miniaturized birefringent optics for mid-wave infrared to long-wave infrared imaging.

optical anisotropy↗
DOE OSTI2024

Detection and Signal Processing for Near-Field Nanoscale Fourier Transform Infrared Spectroscopy

Researchers from a broad spectrum of scientific and engineering disciplines are increasingly using scattering-type near-field infrared spectroscopic techniques to characterize materials non-destructively with nanoscale spatial resolution. However, a sub-optimal understanding of a technique's implementation can complicate data interpretation and act as a barrier to entering the field. Here the key detection and processing steps involved in producing scattering-type near-field nanoscale Fourier transform infrared spectra (nano-FTIR) are outlined. The self-contained mathematical and experimental work derives and explains: i) how normalized complex-valued nano-FTIR spectra are generated, ii) why the real and imaginary components of spectra qualitatively relate to dispersion and absorption respectively, iii) a new and generally valid equation for spectra which can be used as a springboard for additional modeling of the scattering processes, and iv) an algebraic expression that can be used to extract an approximation to the sample's local extinction coefficient from nano-FTIR. The algebraic model for weak oscillators is validated with nano-FTIR and attenuated total reflectance Fourier transform infrared (ATR-FTIR) spectra on samples of polystyrene and Kapton and further provides a pedagogical pathway to cementing some of the technique's key qualitative attributes.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Dateset for Zeolite-confined organolanthanide catalysts for C-H borylation of hydrocarbons

This dataset supports a publication, "Trimethylaluminum Activates Zeolite-Confined Lanthanum Borohydrides to Enhance Catalytic C–H Borylation", in the Journal of the American Chemical Society which describes the lanthanum borohydride catalyzed reaction of pinacolborane and aromatic, heteroaromatic and aliphatic hydrocarbons. The chemical affects of AlMe3 treatment on the precatalyst are explored in detail. The dataset includes characterization of the precatalyst using solid-state nuclear magnetic resonance spectroscopy, X-ray adsorption spectroscopy, diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS), and density functional theory.

F-block chemistry↗
DOE OSTI2024

Spectroscopic Analysis of Pu-bearing Compounds in Double-Walled Cells

Spectroscopic analysis of radiological materials has been historically limited to radiological labs with 11 older or less advanced scientific instrumentation. The development of double-walled cells (DWCs) at 12 the Savannah River National Laboratory (SRNL) has enabled Pu-bearing compounds to be removed 13 from radiological laboratories and studied in our radiologically clean spectroscopy lab with state-of14 the-art instrumentation. In this manuscript, we discuss the contributions of DWCs that have allowed 15 the application of Raman spectroscopy, diffuse reflectance infrared Fourier transform spectroscopy 16 (DRIFTS), diffuse reflectance spectroscopy (DRS) in the shortwave infrared, and gamma 17 spectroscopy at SRNL. Significant advances have been made in the understanding of thermal 18 decomposition of Pu(III) and Pu(IV) oxalates, the alpha-induced damage to the PuO2 crystal lattice, 19 and the effect of calcination temperatures to the quality of PuO2. These techniques have enabled 20 methods to conduct PuO2 age dating since last calcination and estimate the calcination temperature 21 with Raman and DRS. Additional spectroscopic information measured with DRIFTS has provided a 22 path to observe the evolution of carbon species with calcination temperature while gamma 23 spectroscopy provides information on age dating since last purification.

Villa-Aleman, Eliel↗
DOE OSTI2026

Effects of 9.5 years warming on SOC concentration and composition in bulk soil and density fractions

Original data of whole-soil warming experiment after 9.5 years at Blodgett Forest Research Station. The Blodgett Forest is a mixed coniferous temperate forest with Mediterranean climate. The annual air temperature is 12.5℃ and the annual precipitation is 1774 mm yr-1- The soil is mesic ultic Alfisol of granitic origin, equivalent to Dystric Cambisol according to The World Reference Base for Soil Resources (WRB) system. The soil is warmed down to 1 m at + 4℃ by vertically installed heating cables. At the time of soil sampling on 1 May 2023, the whole-soil warming experiment had been running for approximately 9.5 years, from January 2014 to May 2023. The dataset includes: - Bulk_EA: C, N content, δ13C, and CN ratio of bulk soil; - Density_fractionation: organic carbon concentration, δ13C, and C/N ratio of free light fraction (fLF), occluded ligh fraction (oLF), and heavy fraction (HF); - PCA_DRIFT_AUC: original data of area under the curve (AUC) values of eight carbon bond types integrated on diffuse reflectance infrared fourier transform spectroscopy for each soil sample and soil fraction, which are consequently used for principal component analysis (PCA); - DRIFTS_stability_index: the calculation of aliphatic C–H (3000–2800 cm-1) to aromatic C=C (1670–1600 cm-1) ratios for each bulk soil sample and soil fraction. All data are provided in CSV format and can be viewed using Microsoft Excel.

Climate change↗
DOE OSTI2025

Discerning structure sensitivity of Ni-core Pd-shell nanoparticles for enhanced nitrite reduction

Denitrification using Pd-based catalysts converts N-oxyanions into harmless products. However, the metal cost and scarcity are barriers to application. In this work, we synthesize water-suspended, structure-controlled Ni-core/Pd-shell nanoparticles (Ni@Pd NPs) that show Pd-catalyzed nitrite (NO 2 − ) reduction catalysis promoted by Ni. The NPs immobilized on Al 2 O 3 (0.47 wt % Pd and 0.74 wt % Ni) have higher NH 4 + selectivity and higher catalytic activity than wet-impregnated Pd/Al 2 O 3 (1.0 wt % Pd), i.e., 315.4 vs. 132.1 Lg surface Pd −1 min −1 . X-ray photoelectron spectroscopy (XPS) and CO-diffuse reflectance infrared Fourier transform spectroscopy (CO-DRIFTS) analyses show that Ni increases Pd electron density, which is proposed to lower the bond dissociation energy barrier for nitric oxide surface intermediate. Low-coordinated Pd atoms correlate to high activity and low NH 4 + selectivity. Using CatCost software, we estimate Ni@Pd/Al 2 O 3 to have a ∼40% lower manufacturing cost compared to wet-impregnated Pd/Al 2 O 3 . This rationally designed catalyst illustrates how nickel promotes Pd catalysis and how Pd usage can be lowered for denitrification and other hydrogenation reactions.

CO-DRIFTS↗
DOE OSTI2025

Elucidating the reversible exsolution–dissolution behaviour of high-entropy oxides in crystalline and amorphous phases

High-entropy oxides (HEOs), as a subclass of high-entropy materials (HEMs), offer a versatile platform for catalysis by leveraging entropy-stabilized solid solutions with tunable compositions, lattice structures, and electronic properties. While exsolution–dissolution of metal species in crystalline HEOs has emerged as a promising strategy for reversible active sites regeneration, the dynamic behaviour of HEOs possessing amorphous nature remains under-explored, particularly the difference with crystalline counterparts. In this work, we systematically investigate the architecture-dependent exsolution–dissolution behavior of HEOs by comparing a crystalline-phase HEO (c-HEO) and an amorphous-phase HEO (a-HEO), both comprising Ni, Mg, Cu, Zn, and Co as principal metal elements. Using a combination of in situ variable-temperature X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), electron microscopy, and in situ CO diffuse reflectance infrared Fourier transform spectroscopy (CO-DRIFTS), the structural evolution of the two HEO phases under redox conditions was elucidated. Both materials exhibit reversible exsolution of metallic species or alloys in reducing environments, followed by re-incorporation into the host lattice upon oxidation. Remarkably, the a-HEO demonstrates more facile and dynamic self-healing behavior, with alloy exsolution and dissolution occurring under milder conditions because of its enhanced reducibility and structural disorder. This study provides critical insights into the design of next-generation regenerable catalysts based on amorphous HEOs, highlighting the role of phase structure in governing reversible metal-site formation dynamics and catalytic performance.

Wang, Qingju [Univ. of Tennessee, Knoxville, TN (U↗
DOE OSTI2026

Composition and persistence of soil organic matter along eroding and depositional transects in buried vs. modern soil layers: A case of the Brady paleosol at Wauneta, Nebraska

Paleosols form when soils are buried through deposition by aeolian, colluvial, alluvial or other processes. Burial of former topsoil isolates soil organic matter (SOM) from surface conditions, allowing carbon to accumulate and potentially remain stable for millennia. In this study, SOM composition, distribution, and persistence were analyzed in the Brady Soil of Nebraska, USA to compare SOM spatial variability in modern and buried soils, as well as the impact of erosional exposure on SOM stability. The Brady Soil, formed as a surface soil during the Pleistocene-Holocene transition and now a paleosol buried up to 6 m deep (or more) by loess deposition during the Holocene, was sampled along burial (up to 5.8 m depth) and erosional (up to 1.8 m depth) transects to compare SOM dynamics in different geomorphic settings. Fourier Transform Infrared Spectroscopy (FTIR) and Fourier Transform ion cyclotron resonance mass spectrometry (FTICR-MS) were used to analyze SOM composition, while δ 13 C isotope analyses identified SOM sources and radiocarbon values were used to estimate turnover rates. Results confirmed a vegetation shift from C3 to C4 plants after Brady Soil formation, reflecting warming climatic conditions. Increasing SOM age and decreasing δ 13 C and δ 15 N values with depth indicated slowing of decomposition rate in buried soils. Higher pH in the Brady Soil suggested greater base cation content, supporting SOM stabilization through organo-mineral associations and aggregate formation. However, exposure of the Brady Soil due to surface erosion caused faster SOM turnover. This result suggested susceptibility of buried SOM to losses via decomposition upon erosional exposure, possibly accelerated by priming in response to modern SOM inputs. These findings highlight the potential loss of carbon stocks in buried soils under future climate change, as shifts in soil physicochemical properties may destabilize long-preserved SOM.

Environmental sciences↗
DOE OSTI2024

Restructuring of the Lewis Acid Sites in Y-Modified Dealuminated Beta-Zeolite by Hydrothermal Treatment

Yttrium-modified dealuminated Betazeolite (Y-BEA) represents a type of Lewis acid zeolite that has gained attention for its potential to efficiently catalyze the conversion of biomass-derived oxygenates. The structure of the Y active sites and their dynamics during biomass conversion reactions, which normally involve substantial amounts of water, necessitate thorough investigation for the rational design of more active and stable catalysts. Here, we conducted a study where a series of Y-BEA catalysts with different yttrium loadings (1–7 wt.%) were subjected to hydrothermal treatment (450 °C, 20% water) and investigated for their structural and catalytic activity changes through a combination of multiple characterizations and kinetic measurements. The number of acid sites of Y-BEA decreased without a change in acid strength following the hydrothermal treatment, which was confirmed by the results of acid site titration, infrared spectroscopy of probe molecules, and kinetic measurements for probe reactions (acetone aldol condensation). Structural analysis using X-ray diffraction (XRD), specific surface area measurement, X-ray absorption spectroscopy (XAS), and X-ray photoelectron spectroscopy (XPS) demonstrated that both the zeolite structure and the isolation status of the Y site remain intact after hydrothermal treatment. Further, the Diffuse Reflectance Infrared Fourier Transform Spectroscopy (DRIFTS) spectra, thermogravimetric analysis (TGA), and operando 1 H and 29 Si magic-angle spinning (MAS) nuclear magnetic resonance (NMR) revealed the dehydroxylation of Y-BEA induced by hydration-rearrangement-condensation restructuring during the high-temperature steam treatment. Dehydroxylation affects the structure of Y sites by reducing their vicinal silanol sites. In conclusion, this conversion of Lewis acidic Y sites into nonacidic sites is the primary factor behind the change in acid site quantity and catalytic activity on Y-BEA.

36 MATERIALS SCIENCE↗
DOE OSTI2024

CO 2 Uptake and Stability Enhancement in Vinyltrimethoxysilane‐Treated SBA‐15 Solid Amine‐Based Sorbents

Abstract Silica‐supported amine absorbents, including materials produced by tethering aminosilanes or infusion of poly(ethyleneimine), represent a promising class of materials for CO 2 capture applications, including direct air and point source capture. Various silica surface treatments and functionalization strategies are explored to enhance stability and CO 2 uptake in amine‐based solid sorbent systems. Here, the synthesis and characterization of novel vinyltrimethoxysilane‐treated Santa Barbara Amorphous‐15 (SBA‐15) supports and the corresponding enhancement in CO 2 uptake compared to various SBA‐15‐based control supports are presented. The relationship between CO 2 diffusion and amine efficiency in these systems is explored using a previously reported kinetic model. The synthesized materials are characterized with CO 2 and H 2 O isotherms, diffuse reflectance infrared Fourier transform spectroscopy, 1 H T 1 – T 2 relaxation correlation NMR, and rapid thermal cycling experiments. The novel support materials are shown to enable high amine efficiencies, approaching a fourfold improvement over standard SBA‐15‐supported amines, while simultaneously exhibiting excellent stability when cycled rapidly under humid conditions. As the poly(ethyleneimine) loadings are held constant across the various samples, enhancements in CO 2 uptake are attributed to differences in the way the poly(ethyleneimine) interacts with the support surface.

Vallace, Anthony↗