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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
NASA NTRS2009

Detecting Airborne Mercury by Use of Palladium Chloride

Palladium chloride films have been found to be useful as alternatives to the gold films heretofore used to detect airborne elemental mercury at concentrations of the order of parts per billion (ppb). Somewhat more specifically, when suitably prepared palladium chloride films are exposed to parts-per-billion or larger concentrations of airborne mercury, their electrical resistances change by amounts large enough to be easily measurable. Because airborne mercury adversely affects health, it is desirable to be able to detect it with high sensitivity, especially in enclosed environments in which there is a risk of leakage of mercury from lamps or other equipment. The detection of mercury by use of gold films involves the formation of gold/mercury amalgam. Gold films offer adequate sensitivity for detection of airborne mercury and could easily be integrated into an electronic-nose system designed to operate in the temperature range of 23 to 28 C. Unfortunately, in order to regenerate a gold-film mercury sensor, one must heat it to a temperature of 200 C for several minutes in clean flowing air. In preparation for an experiment to demonstrate the present sensor concept, palladium chloride was deposited from an aqueous solution onto sets of gold electrodes and sintered in air to form a film. Then while using the gold electrodes to measure the electrical resistance of the films, the films were exposed, at a temperature of 25 C, to humidified air containing mercury at various concentrations from 0 to 35 ppb (see figure). The results of this and other experiments have been interpreted as signifying that sensors of this type can detect mercury in room-temperature air at concentrations of at least 2.5 ppb and can readily be regenerated at temperatures <40 C.

Ryan, Margaret↗
DOE OSTI2024

Mechanochemical in Situ Encapsulation of Palladium in Covalent Organic Frameworks

Palladium-encapsulated covalent organic frameworks (Pd/COFs) have garnered enormous attention in heterogeneous catalysis. However, the dominant ex situ encapsulation synthesis is tedious (multistep), time-consuming (typically 4 days or more), and involves the use of noxious solvents. Here we develop a mechanochemical in situ encapsulation strategy that enables the one-step, time-efficient, and environmentally benign synthesis of Pd/COFs. By ball milling COF precursors along with palladium acetate (Pd(OAc) 2 ) in one pot under air at room temperature, Pd/COF hybrids were readily synthesized within an hour, exhibiting high crystallinity, uniform Pd dispersion, and superb scalability up to gram scale. Moreover, this versatile strategy can be extended to the synthesis of three Pd/COFs. Remarkably, the resulting Pd/DMTP-TPB showcases extraordinary activity (96-99% yield in 1 h at room temperature) and broad substrate scope (>10 functionalized biaryls) for the Suzuki-Miyaura coupling reaction of aryl bromides and arylboronic acids. Furthermore, the heterogeneity of Pd/DMTP-TPB is verified by recycling and leaching tests. Finally, the mechanochemical in situ encapsulation strategy disclosed herein paves a facile, rapid, scalable, and environmentally benign avenue to access metal/COF catalysts for efficient heterogeneous catalysis.

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

Identification of Carbonyl Species on Palladium Supported on Ceria in Complex Microenvironments

Herein, we present a systematic comparison between Pd carbonyl (Pd-CO) species, specifically over Pd/CeO 2 based catalysts, observed during isothermal adsorption and in several prototypical catalytic reactions to identify and understand CO adsorption on palladium-ceria based catalysts. Pd-CO is observed via DRIFTS to probe the gas-solid conditions, while ATR-IR is used to probe the affinity of Pd-CO under more complex solvated gas-solid-liquid conditions to discern the influence of the microenvironments for carbonyl adsorption. Here, we explore the presence of Pd-CO under several reactive environments, including CO adsorption, CO 2 + H 2 , CO + H 2 , CH 4 + CO 2 and CO under gas-solid-liquid media, highlighting reactions with notable Pd-CO formation. The differences between palladium carbonyls and carbonate species show that carbonyl species are much more affected via a shifting of the peak position than carbonates, which remain static irrespective of the immediate chemical environment. By following the rate of CO accumulation via K-M mode DRIFTS, we observe migration from linear, 2095 cm -1 , to bridge site, 1978 cm -1 , as a function of time under a static CO atmosphere. With the use of DFT, we discerned changes in Pd-carbonyl stretches due to both coverage effects of CO under simulated reaction conditions and temperature effects. Regardless of whether CO is formed as an intermediate or a reactant, the competitive adsorption of *H and *CO affects the binding strength of *CO at all temperatures, with low temperature favoring atop binding and high temperature favoring the more stable FCC Pd-CO site.

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

Bulky Phosphine Ligands Promote Palladium-Catalyzed Protodeboronation

The Suzuki-Miyaura cross-coupling reaction is plagued by protodeboronation, an undesirable side reaction with water that consumes the boronic acid derivatives required for the cross-coupling reaction. Meticulous mechanistic studies have previously established protodeboronation to be highly sensitive to the nature of the boronic reagent and reaction conditions. Particularly, the presence of bases, which are essential for the Suzuki-Miyaura coupling, is known to catalyze protodeboronation. However, protodeboronation catalyzed by palladium-phosphine complexes, the benchmark catalyst system for Suzuki-Miyaura cross-coupling, has been understudied compared to its base-catalyzed counterpart. Here, we demonstrate, using automated high-throughput experimentation, comprehensive computational mechanistic analyses and kinetic modeling, that protodeboronation is accelerated by palladium(II) complexes bound to bulky phosphine ligands. While sterically hindered ligands are typically used to facilitate difficult cross-couplings, these ligands can instead paradoxically impede cross-coupling product formation, requiring careful and judicious consideration when choosing ligands for Suzuki-Miyaura cross-couplings.

Ser, Cher Tian [University of Toronto, ON (Canada)↗
DOE OSTI2026

Atomic Evolution of Hydrogen Intercalation Wave Dynamics in Palladium Nanocrystals Revealed by Liquid-Phase Transmission Electron Microscopy

Solute-intercalation-induced phase separation creates spatial heterogeneities in host materials, a phenomenon ubiquitous in batteries, hydrogen storage, and other energy devices. Despite many efforts, probing intercalation processes at the atomic scale has been a significant challenge. By utilizing liquid-phase transmission electron microscopy (TEM), we study hydrogen (de)intercalation in palladium nanocrystals as a model system and have achieved unprecedented atomic-resolution imaging of hydrogen intercalation wave dynamics. Our observations reveal that intercalation wave mechanisms, instead of shrinking-core mechanisms, prevail at ambient temperature for palladium nanocubes ranging from ∼60 nm down to ∼10 nm. Systematic image analysis uncovers the atomic evolution of the hydrogen intercalation wave, transitioning from nonplanar and inclined boundaries to those closely aligned with {100} planes. Our kinetic Monte Carlo simulations demonstrate that the observed intercalation wave dynamics correspond to sorption pathways minimizing the lattice mismatch strain at the phase boundary. In conclusion, unveiling the atomic intercalation pathways holds profound implications for engineering intercalation-mediated devices and advancements in energy sciences.

Lee, Daewon [Lawrence Berkeley National Laboratory↗
DOE OSTI2024

Unraveling the adsorption-limited hydrogen oxidation reaction at palladium surface via in situ electron microscopy

Palladium (Pd) catalysts have been extensively studied for the direct synthesis of H 2 O through the hydrogen oxidation reaction at ambient conditions. This heterogeneous catalytic reaction not only holds considerable practical significance but also serves as a classical model for investigating fundamental mechanisms, including adsorption and reactions between adsorbates. Nonetheless, the governing mechanisms and kinetics of its intermediate reaction stages under varying gas conditions remain elusive. This is attributed to the intricate interplay between adsorption, atomic diffusion, and concurrent phase transformation of catalyst. Herein, the Pd-catalyzed, water-forming hydrogen oxidation is studied in situ, to investigate intermediate reaction stages via gas cell transmission electron microscopy. The dynamic behaviors of water generation, associated with reversible palladium hydride formation, are captured in real time with a nanoscale spatial resolution. Our findings suggest that the hydrogen oxidation rate catalyzed by Pd is significantly affected by the sequence in which gases are introduced. Through direct evidence of electron diffraction and density functional theory calculation, we demonstrate that the hydrogen oxidation rate is limited by precursors’ adsorption. These nanoscale insights help identify the optimal reaction conditions for Pd-catalyzed hydrogen oxidation, which has substantial implications for water production technologies. The developed understanding also advocates a broader exploration of analogous mechanisms in other metal-catalyzed reactions.

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

Lower length scale model for palladium attack of silicon carbide in TRISO fuel

TRistructural ISOtropic (TRISO) particle fuels rely on silicon carbide (SiC) as the primary barrier for metallic fission product (FP) release. Palladium (Pd) generated by fission degrades the SiC layer, resulting in the formation of lamellar layers of palladium silicides (PdxSi) and carbon (C) perpendicular to the direction of attack. The Pd attack has been hypothesized to be responsible for failure of the SiC layer and enhance FP release. To better understand and quantify Pd attack of SiC in TRISO particles, a multiscale, mechanistic model of Pd transport is being developed by the NEAMS program. Previous work provided an initial hypothesis for modeling lamellar microstructure formation in SiC due to Pd attack using a phase-field model. The work described in this report builds on the previous model by using molecular dynamics (MD) simulations to parameterize the phase-field model kinetics, and build a reduced order model in BISON using the improved mesoscale Pd penetration model.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS1978

The semiconductivity and stability of palladium oxide

Palladium metal films are prepared on quartz substrates by RF sputtering from a pure palladium target in an argon atmosphere. These films are then oxidized in air or in an oxygen atmosphere at 700 C for periods between 24 hr and 6 days. Either treatment is found to produce good-quality thin films of PdO with a uniform orange transmission. Attention is focused on optical and electrical conductivity measurements made on PdO films with a view toward determining their band gap, conductivity and thermal stability in vacuum and in the presence of oxygen. It is shown that hydrogen greatly reduces the thermal stability of PdO. The film decomposes to Pd metal by 350 K in the presence of hydrogen as compared to a temperature of about 580 K in vacuum.

Rey, E.↗
NASA NTRS1981

Effect of particle size on the chemisorption and decomposition of carbon monoxide by palladium and nickel clusters

The chemisorption of gases on well-defined, supported metal particles is a model for basic processes in heterogeneous catalysis. In this study, the chemisorption and decomposition of carbon monoxide on palladium and nickel particles was examined as a function of particle size. Particulate films with average particle sizes ranging from 1 to 10 nm were grown by vapor deposition on UHV-cleaved mica. Successive CO adsorption-desorption cycles resulted in the accumulation of carbon on the particles, which suppressed CO adsorption. The rate of carbon accumulation was strongly dependent on particle size and was higher for Ni than for Pd over the same size range. Carbon was removed from both metals by oxygen treatments at elevated temperatures. However, a mixture of CO and O2 was effective for monitoring the removal of carbon from palladium.

Doering, D. L.↗
NASA NTRS1983

Phenomenological in-situ TEM gas exposure studies of palladium particles on MgO at room temperature

It has been found that very small vapor-deposited catalytically active metal particles in the 1-2 nm size range on metal oxide substrates can undergo significant changes when they are exposed to gases such as oxygen or air, or even when allowed to 'anneal' at room temperature (RT) under vacuum conditions. The present investigation is concerned with continued in-situ gas exposures of as-deposited, 1 to 2 nm size palladium particles on MgO to air, oxygen, nitrogen, hydrogen, CO, and water vapor at RT. It is found that the low-pressure exposure to various gases at RT can significantly affect small palladium particles supported on MgO surfaces. Exposure to oxygen for 3 min at 0.0002 m bar produces a considerable amount of coalescence, flattening of the particles, and some distinct crystallographic particle shapes.

Heinemann, K.↗
DOE OSTI2024

Preparation of ultrathin sputtered gold films on palladium as efficient oxygen reduction electro-catalysts

Herein, we present the preparation of ultrathin gold (Au) films on different M (M = Pd, Pt, Rh, Ir, and Ru) electrodes (Au/M) using magnetron sputtering deposition for oxygen reduction reaction (ORR). The ORR electro-catalytic activities of prepared Au/M catalysts increase as follows: Au/Ru < Au/Ir < Au/Rh < Au/Pt < Au/Pd. Accordingly, the oxygen reduction catalytic behaviors of the Au-modified palladium (Au/Pd) thin films with various Au thicknesses (0.16, 0.24, 0.5, and 1 nm) are investigated in acidic environments. It is found that Au modifications can promote oxygen reduction performances due to the development of more catalytic active sites on the Pd catalyst through the existence of Au atoms. Noticeably, Au/Pd samples exhibit a connection in oxygen reduction ability as a function of Au thickness, with the ultrathin 0.16 nm Au/Pd being the most active ORR catalyst. Significantly, the 0.16 nm Au/Pd material demonstrates superior stability after 1000 potential cycles compared with the 0.16 nm Pt/Pd owing to the influence of Au coating and structurally stable surfaces. Therefore, surface modification with the deposition of Au films on Pd represents a favorable technique to boost both the ORR capability and stability of the electro-catalysts.

Magnetron sputtering↗
DOE OSTI2024

Structural Asymmetry and Chiral-Induced Spin Selectivity in Chiral Palladium-Halide Semiconductors

Chiral Pb-free metal-halide semiconductors (MHSs) have attracted considerable attention in the field of spintronics due to various interesting spin-related properties and chiral-induced spin selectivity (CISS) effect. Despite their excellent chemical and structural tunability, the material scope and crystal structure of Pb-free chiral MHSs exhibiting the CISS effect are still limited; chiral MHSs that have metal-halide structures of octahedra and tetrahedra are only reported. Here, we report a new class of chiral MHSs, of which palladium (Pd)-halides are formed in 1D square-pyramidal structures or 0D square-planar structures, with a general formula of ((R/S-MBA) 2 PdBr 4 ) 1-x ((R/S-MBA) 2 PdCl 4 ) x (MBA = methylbenzylammonium; x = 0, 0.25, 0.5, 0.75, and 1) for the first time. The crystals adopt the 1D helical chain of Pd-halide square-pyramid (for x = 0, 0.25, 0.5, and 0.75) and 0D structure of Pd-halide square-plane (for x = 1). All the Pd-halides are distorted by the interaction between the halide and the chiral organic ammonium and arranged in a noncentrosymmetric position. Circular dichroism (CD) for ((R/S-MBA) 2 PdBr 4 ) 1-x ((R/S-MBA) 2 PdCl 4 ) x indicates that chirality was transferred from chiral organic ammonium to Pd-halide inorganics. ((R-MBA) 2 PdBr 4 ) 1-x ((R-MBA) 2 PdCl 4 ) x (x = 0, 0.25, 0.5, and 0.75) shows a distortion index of 0.127-0.128, which is the highest value among the previously reported chiral MHSs to the best of our knowledge. We also find that (R/S-MBA) 2 Pd(Br 1-x Cl x ) 4 crystals grow along the out-of-plane direction during spin coating and have high c-axis orientation and crystallinity, and (R/S-MBA) 2 Pd(Br 1-x Cl x ) 4 (x = 0 and 0.5) crystals exhibit a CISS effect in polycrystalline bulk films. In conclusion, these results demonstrate the possibility of a new metal-halide series with square-planar structures or square-pyramidal structures for future spintronic applications.

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

Data for: Competitive and Cooperative Effects of Chloride on Palladium(II) Adsorption to Iron (Oxyhydr)oxides: Implications for Mobility During Weathering

Data package for manuscript "Competitive and Cooperative Effects of Chloride on Palladium(II) Adsorption to Iron (Oxyhydr)oxides: Implications for Mobility During Weathering" by Emily G. Wright, Xicheng He, Elaine D. Flynn, Daniel E. Giammar, and Jeffrey G. Catalano. The manuscript will be submitted to Geochimica et Cosmochimica Acta. This dataset contains adsorption results from experiments designed to investigate the effect of chloride on Pd(II) adsorption to hematite and 2-line ferrihydrite. This includes lab experiments reacting suspensions of the minerals with various amounts of Pd and chloride at pH 4. We also characterized adsorbed Pd with X-ray absorption fine structure spectroscopy.

58 GEOSCIENCES↗
DOE OSTI2025

Photo-Induced Hydrogen Production from Formic Acid Using a Palladium Catalyst

Liquid organic hydrogen carriers (LOHCs) are recognized as promising sustainable hydrogen (H 2 ) carriers due to their high volumetric capacity and ability to store H 2 at ambient conditions, eliminating the need for energy-intensive liquefaction or compression processes associated with H 2 or ammonia gas. One of the main current drawbacks, however, is LOHCs’ high energy demand for H 2 release. This work presents the photo-induced liberation of H 2 from formic acid (FA) as a liquid H 2 carrier, using visible light and well-established 5 wt% palladium nanoparticles supported over carbon (Pd/C). We show that low-power light-emitting diodes (LEDs) produced higher gas flow than their thermal baseline (35 °C), with 27.2 mL/min and 7.72 mL/min, respectively. Further, the rate of gas evolved with light intensity, catalyst loading, and the concentration of FA. Light-induced dehydrogenation shows similar deactivation as the known thermal mechanisms, such as the decreased Pd 2+ /Pd 0 ratio and Pd nanoparticle agglomeration. Hence, these observations suggest a photothermal mechanism, whereby the LED provides heat efficiently absorbed by the Pd/C catalyst and enhanced by Pd’s ability to absorb light, thereby driving the FA dehydrogenation reaction at ambient conditions.

08 HYDROGEN↗
DOE OSTI2025

Data for: Climatic Imprint on Interfacially-Controlled Platinum-Palladium Resources

Data package for manuscript "Climatic Imprint on Interfacially-Controlled Platinum-Palladium Resources" by Emily G. Wright, Ivey Wang, Yihang Fang, Elaine D. Flynn, and Jeffrey G. Catalano. This dataset contains adsorption results from experiments designed to investigate the effect of chloride on Pd(II) adsorption to goethite and Pt(II) adsorption to hematite and goethite, including lab experiments, X-ray absorption fine structure spectroscopy, and models of retention within a laterite. See the associated manuscript for full methods information. The file "Wright2025_PtAds_data.csv" contains the target starting Pt concentration (uM), final aqueous Pt and associated error (in uM), calculated adsorbed Pt and associated error (in umol/m2), target and measured aqueous chloride (mM), target aqueous nitrate (mM), final pH, and mineral concentration/loading (g/L). Associated mineral-free controls (mineral loading = 0 g/L) are included; the aqueous Pd error was not calculated and chloride was not measured in every sample. These data appear in Figures 1, S3, S4, S5, S20, and S22 in the associated manuscript. The file "Wright2025_PdAds_data.csv" contains the target starting Pd concentration (uM), final aqueous Pd and associated error (in uM), calculated adsorbed Pd and associated error (in umol/m2), target and measured aqueous chloride (mM), and mineral concentration/loading (g/L). Associated mineral-free controls (mineral loading = 0 g/L) are included; the aqueous Pd error was not calculated and chloride was not measured in every sample. These data appear in Figures 1, S3, S4, S5, and S20 in the associated manuscript. The file "Wright2025_MineralBatches_data.csv" contains the mineral identity and BET specific surface area (m2/g) for every mineral batch synthesized and used in experiments. The annealing time used is listed for hydrothermally annealed goethite. These data appear in Table S2 in the associated manuscript. The file "Wright2025_XRD_data.csv" contains the XRD patterns for every mineral batch synthesized as the counts as a function of two theta (in degrees). See "Wright2025_MineralBatches_data.csv" for more details on specific mineral batches. These data appear in Figure S2 in the associated manuscript. The file "Wright 2025_ZetaPotential_data.csv" contains the measured zeta potentials for samples of goethite (batch G2) at pH 4 the presence of varying amounts of sodium chloride. These data appear in Table S3 in the associated manuscript. The file "Wright2025_XAFSSamples_data.csv" contains the specific mineral batch, measured final aqueous Pd or Pt (uM), measured final aqueous chloride (mM), and estimated adsorbed Pd or Pt (umol/m2) of all XAFS samples. These data appear in Tables S4, S7, S8, and S10 in the associated manuscript. The files "Wright2025_PdXAFS_data.csv" and "Wright2025_PtXAFS_data.csv" contain the normalized spectra of Pd and Pt, respectively, adsorbed to minerals at varying chloride concentrations. See "Wright2025_XAFSSamples_data.csv" for a guide to sample names. Note that "05" in a sample name is equivalent to "0.5". These data appear in Figures 2, S6, S7, S8, S12, S13, and S14 in the associated manuscript. The file "Wright2025_LateriteProfileProfileModelParameters_data.csv" include the ratio of hematite to hematite and goethite in two synthetic, modeled profiles, as well as the modeled surface areas of goethite and hematite as a function of relative depth within the modeled weathering zone. These data were used, in conjunction with equations presented in the paper, to calculate the theoretical concentrations of Pd and Pt (and the resulting Pt/Pd ratio) within the profiles. These data appear in Figure 3 in the associated manuscript. The file "Wright2025_Imagery_data.zip" is a zipped folder containing the TEM and STEM images appear in Figures S18 and S19. Individual files are labeled as either STEM (Fig. S18) or TEM (Fig. S19) with a letter representing the part of the multipart figure.

58 GEOSCIENCES↗