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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 595 records · Page 33
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Can Ni phosphides become viable hydroprocessing catalysts?

We prepared higher surface area nickel phosphides than are normally found by reducing nickel phosphate. To do this, we hydrothermally synthesized Ni hydroxy phosphite precursors with low levels of molybdenum substitution. The molybdenum substitution increases the surface area of these precursors. During pretreatment in a sulfiding atmosphere (such as H2S/H2) dispersed islands of MoS2 segregate from the precursor and provide a pathway for H2 dissociation that allows reduction of the phosphite precursor to nickel phosphide at substantially lower temperatures than in the absence of MoS2. The results reported here show that to create nickel phosphides with comparable activity to conventional supported sulfide catalysts, one would have to synthesize the phosphide with surface areas exceeding 400 m2/g (i.e. with nanoparticles less than 30 Å in lateral dimension).

Hydrothermal↗
NASA NTRS2024

The Analogs for VENus’ GEologically Recent Surfaces (AVENGERS) Initiative: Updates and New Target Areas

Several missions to Venus have been recently selected for launch, opening a new era for the exploration of the planet. One of the key questions that future missions need to address is the rate and style of present-day volcanic activity on Venus. To this regard, an important target on Venus is certainly represented by the young topographic rises, which can be interpreted as the surface expression of underlying mantle plumes. These areas can be considered as the geologically youngest regions of Venus, being characterized by recent volcanic and tectonic activity. Studying areas of active volcanism and tectonism on Venus is crucial as it can reveal clues to the geologic past of the planet, as well as provide information about the volatile content of its interior and about the formation of its dense atmosphere. The “Analogs for VENus’ GEologically Recent Surfaces” (AVENGERS) initiative aims to select and analyze a number of terrestrial analog sites for the comparative study of recent and possibly ongoing volcanic activity on Venus. In addition to its scientific importance, the AVENGERS initiative acts as a bridge for international scientific collaboration, including selected mission teams.

P D'Incecco↗
DOE OSTI2015

CdS-pillared CoAl-layered double hydroxide nanosheets with superior photocatalytic activity

Graphical abstract: - Highlights: • CdS nanocrystals were intercalated into CoAl-LDH interlayer. • The nanohybrid display superior visible-light photocatalytic activity. • A photoexcitation model for the pillared heterostructured system was proposed. - Abstract: A new nanohybrid was synthesized by mixing the positively charged 2D nanosheets of CoAl-layered double hydroxide (CoAl-LDH) and the negatively charged CdS nanosol suspensions. It was revealed that the CdS nanoparticles were intercalated into the interlayer region of CoAl-LDH with a spacing of 2.62 nm. The obtained nanohybrid exhibited a mesoporous texture with an expanded specific surface area of 62 m{sup 2} g{sup −1} and a superior photocatalytic activity in the degradation of acid red with a reaction constant of 1.26 × 10{sup −2} min{sup −1} under visible-light radiation, which is more than 2 times those of his parents CoAl-LDH and CdS.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Lanthanum-promoted copper-based hydrotalcites derived mixed oxides for NO{sub x} adsorption, soot combustion and simultaneous NO{sub x}-soot removal

Graphical abstract: - Highlights: • The addition of La in Cu-based oxides increased the types of active oxygen. • NO{sub x} adsorption, soot oxidation and simultaneous NO{sub x}-soot removal were enhanced. • The possible catalytic mechanism was studied via in situ FTIR analysis. • Soot oxidation was promoted by the NO{sub 2} intermediate. - Abstract: La-promoted Cu-based hydrotalcites derived mixed oxides were prepared and their catalytic activities for NO{sub x} adsorption, soot oxidation, and simultaneous NO{sub x}-soot removal were investigated. The catalysts were characterized by XRD, DTG, BET, FTIR, H2-TPR, TPD and TPO techniques. The oxides catalysts exhibited mesoporous properties with specific surface area of 45–160 m{sup 2}/g. The incorporation of La and Cu decreased the amount of basic sites due to the large decrease in surface areas. Under O{sub 2} atmosphere, La incorporation is dominant for soot oxidation activity, while Cu favors high selectivity to CO{sub 2} formation. A synergetic effect between La and Cu for catalyzed soot oxidation lies in the improved redox property and suitable basicity. The presence of NO in O{sub 2} significantly promoted soot oxidation on the catalysts with the ignition temperature decreased to about 300 °C. In O{sub 2}/NO atmosphere, NO{sub 2} acts as an intermediate which oxidizes soot to CO{sub 2} at a lower temperature with itself reduced to NO or N{sub 2}, contributing to the high catalytic performance in simultaneous removal of NO{sub x} and soot.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Application of the macrohomogeneous line model for the characterization of carbon aerogel electrodes in capacitive deionization

Capacitive deionization (CDI) is a conceivable alternative desalination technology. Among the carbon materials studied as the deionizing electrode, carbon aerogels are a promising material due to their high surface area, structural designability and low resistivity. When evaluating carbons for CDI, their electrochemical properties are a crucial variable making the characterization of such properties vital. We apply a macrohomogenous model to evaluate carbon aerogels activated with CO 2 for various periods and varying Resorcinol/Catalyst, R/C, ratios during synthesis for estimation of their effective surface areas and pore sizes from an electrochemical standpoint. The porosities and structural properties of carbon aerogels were evaluated by nitrogen porosimetry, STEM, SEM and Electrochemical Impedance Spectroscopy (EIS). Results showed that the effective electrochemical surface areas calculated from the EIS were a small fraction of the areas estimated by nitrogen porosimetry, indicating that primarily the mesoporosity was utilized for deionization. Characteristic pore sizes calculated by the model were also close to the mesopore sizes estimated by the nitrogen adsorption isotherms, STEM and SEM measurements. Such results demonstrate the validity and value of the macrohomogenous model for evaluating effective electrochemical properties important for CDI applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

From cellulose to 1,2,4-benzenetriol via catalytic degradation over a wood-based activated carbon catalyst

In this study, spherical P-doped activated carbon (CSP) was obtained from poplar bark by microwave carbonization with phosphoric acid as the dopant and activating agent. Phosphorus bonded with four oxygen atoms to form a phosphate-like structure rather than directly bonding with C atoms in CSP; such groups can provide Lewis acid active sites with moderately strong acidity. The Lewis acid and total acid content increased with increasing phosphoric acid doping ratio. The use of phosphoric acid as an activating agent promotes the formation of a developed porous structure. CSP 1 (mass ratio of raw material to acid = 1 : 1) had a specific surface area of 1115 m 2 g –1 with developed micro–mesoporous structures, mainly micropores. Investigation of the activity of CSP in catalytic cellulose hydrolysis during hydrothermal degradation showed that Brønsted acid sites promote hydrolysis and dehydration of cellulose, Lewis acid sites promote subsequent reactions such as isomerization, rearrangement, and oligomerization, and the developed pores can provide reaction sites and facilitate reactant transportation. The optimal reaction conditions, i.e. , 1 h at 230 °C and 1 MPa with CSP 1 (0.4 g) as the catalyst, gave a cellulose conversion of >99.9%, with 42.30% selectivity for 1,2,4-benzenetriol. This study provides an effective method for preparing 1,2,4-benzenetriol from cellulose with biomass-based activated carbon as the catalyst, which enables green synthesis of 1,2,4-benzenetriol and promotes the use of biomass waste resources.

1,2,4-benzenetriol↗
DOE OSTI2017

Toward Stabilizing Co 3 O 4 Nanoparticles as an Oxygen Reduction Reaction Catalyst for Intermediate-Temperature SOFCs

The oxygen reduction reaction (ORR) activity of a series of composite cathodes consisting of a porous Gd 0.20 Ce 0.80 O 2-δ (GDC) scaffold infiltrated with Sr-, Co-, and Y-nitrate solutions has been systematically investigated in this study. The results show that such infiltrated cathodes if calcined at low temperatures such as 350°C exhibit low polarization resistance (RP) in the temperature range of 450–700°C, even though XRD analysis reveals that the calcined product is virtually a mixture of Co 3 O 4 and SrCO 3 . A further study by design-of-experiment suggests that the true ORR-active species is Co 3 O 4 , whereas SrCO 3 serves as a sintering inhibitor to preserve the high surface area of Co 3 O 4 . The findings and understanding in this study present a new strategy for future development of active cathodes for intermediate-temperature solid oxide fuel cells (SOFCs).

36 MATERIALS SCIENCE↗
DOE OSTI2021

Electrolysis on a Chip with Tunable Thin Film Nanostructured PGM Electrocatalysts Generated from Self-Assembled Block Copolymer Templates

Self-assembled block copolymers are promising templates for fabricating thin film materials with tuned periodic feature sizes and geometry at the nanoscale. Here, a series of nanostructured platinum and iridium oxide electrocatalysts templated from poly(styrene)-block-poly(vinyl pyridine) (PSbPVP) block copolymers via an incipient wetness impregnation (IWI) pathway is reported. Both nanowire and nanocylinder electrocatalysts of varying feature sizes are assessed and higher catalyst loadings are achieved by the alkylation of the pyridine moieties in the PVP block prior to IWI. Electrocatalyst evaluations featuring hydrogen pump and water electrolysis demonstrations are carried out on interdigitated electrode (IDE) chips flexible with liquid supporting electrolytes and thin film polymer electrolytes. Notably, the mass activities of the nanostructured electrocatalysts from alkylated block copolymer templates are 35%–94% higher than electrocatalysts from non-alkylated block copolymer templates. Standing cylinder nanostructures lead to higher mass activities than lamellar variants despite their not having the largest surface area per unit catalyst loading demonstrating that mesostructure architectures have a profound impact on reactivity. Overall, IDE chips with model thin film electrocatalysts prepared from self-assembled block copolymers offer a high-throughput experimental method for correlating electrocatalyst nanostructure and composition to electrochemical reactivity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Zero-biased and visible-blind UV photodetectors based on nitrogen-doped ultrananocrystalline diamond nanowires

Taking advantage of the superflat surface of ultrananocrystalline diamond (UNCD), highly precise UNCD nanowire (NW) arrays were fabricated to develop high-performance UV photodetectors. The large surface-to-volume ratio of a nanowire significantly increases the number of surface trap states, and the reduced dimensionality effectively confines the active area of the charge carrier and shortens the transit time, which results in an enhanced photoconductivity and response speed. Here, in this paper, the zero-biased UV photodetectors based on nitrogen-incorporated ultrananocrystalline diamond nanowire arrays have been demonstrated and characterized. The estimated responsivity was 2.0 A/W for 350 nm incident light when the device operated at room temperature. The UVA and UVB photocurrent signals from this visible blind photodetector were well defined with a rise and decay time of less than 1 s.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Modeling of the effects of non-equilibrium excitation and electrode geometry on H 2 /air ignition in a nanosecond plasma discharge

In this work, we present the results of two-dimensional modeling of the effects of non-equilibrium excitation and electrode geometry on H 2 /air ignition in a nanosecond plasma discharge. A multiscale adaptive reduced chemistry solver for plasma assisted combustion (MARCS-PAC) based on PASSKEy discharge modeling package and compressible multi-component reactive flow solver ASURF+ is developed and validated. This model is applied to simulate the impact of non-equilibrium plasma excitation and electrode geometry and heat loss on the dynamics of the discharge from streamer to spark and ignition kernel development in a H 2 /air mixture with a pair of cylindrical electrodes. The results show that the plasmagenerated species (N 2 (A), N 2 (B), N 2 (a'), N 2 (C), O( 1 D), O and H) in the spark and afterglow significantly accelerate the ignition kernel development. The increase of discharge voltage at the same total discharge energy promotes the non-equilibrium active species production. It is found that the production of electronically excited species at higher reduced electric field strength is more efficient in enhancing ignition in comparison to the vibrational excitation and heating. Moreover, the 2D simulation clearly reveals that the electric field and active species distribution are highly non-uniform. The streamers are initiated at the sharp outer edges of the negative and positive electrodes by a strong electric field while the electric field is much weaker at the centerline of the electrodes. Furthermore, the simulations reveal that the ignition enhancement is sensitive to the variation of electrode shape, diameter, and gap size due to the changes of electric field distribution and location of streamer formation. A cylindrical electrode produces a larger discharge volume and ignition kernel than the parabolic and spherical electrodes, when the discharge is localized near the axis of the gap. It is found that there is a non-monotonic dependence of ignition kernel size on the electrode diameter and inter-electrode distance. The increase of electrode diameter and gap size above the optimal conditions leads to the reduction of ignition kernel volume, due to the decrease of active species concentration and gas temperature. At a larger electrode surface area and electrode diameter as well as smaller electrode gap size, the heat loss to electrode plays a greater role in reducing the ignition kernel size and slowing ignition kernel development. This work provides insights and guidance to understand the kinetic enhancement of non-equilibrium plasma and the effects of electrode geometries on ignition for the optimization ignitors in advanced engines.

42 ENGINEERING↗
DOE OSTI2019

Fischer-Tropsch synthesis: Direct cobalt nitrate reduction of promoted Co/TiO 2 catalysts

The effect of the direct reduction of cobalt nitrate versus the more conventional calcination/reduction treatment has been investigated. Porosity properties of the catalysts are not significantly modified by avoiding the calcination step, as similar BET surface area, pore volume and pore diameter are obtained for the activated catalysts. In contrast, the cobalt reducibility decreases, but smaller cobalt particles size and higher dispersion are obtained. The reduction phenomena occurring for the uncalcined catalysts are more complex because of the additional nitrate decomposition steps. TPR-MS and TPR-XANES point out that CoO x intermediate species are formed during the reductive nitrate decomposition. However, these species are oxidized by NO X (formed by nitrate decomposition) to spinel type Co 3 O 4 , which is then converted to CoO prior to the final reduction step to Co 0 . The addition of promoters (Pt, Re, Ru, Ag) improves the cobalt reducibility, especially by shifting the final reduction step (i.e., CoO to Co 0 ) to lower temperature. FT activity testing data show that activated uncalcined catalysts have higher CO conversion following the initial decline and leveling off period relative to the activated calcined catalyst. We find that the best performance is achieved with uncalcined Pt-12%Co/TiO 2 . This catalyst has the highest CO steady state conversion, which is 1.2 times higher than the Pt-promoted calcined catalyst. Moreover, its deactivation rate is 0.13%/h compared to 0.2%/h for the corresponding calcined catalyst. The difference in the catalytic activity is even higher for the un-promoted samples, where the activated uncalcined catalyst has almost double the CO conversion as compared to its calcined counterpart. Finally, the addition of other promoters such as Ru, Re and Ag has no significant effect on catalytic activity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Photoluminescence and photocatalytic activity of flowerlike hierarchical TiO{sub 2}:Sm{sup 3+} microspheres

Graphical abstract: Flowerlike hierarchical TiO{sub 2}:Sm{sup 3+} microspheres were successfully prepared via a solvothermal method. The crystalline size decreased with increasing Sm{sup 3+} concentration. Each TiO{sub 2}:Sm{sup 3+} microsphere consists of several dozen nanopetals, which are composed of several aggregated nanothorns. Under 290, 360, 362, and 368 nm excitation, the {sup 4}G{sub 5/2} → {sup 6}H{sub 5/2}, {sup 4}G{sub 5/2} → {sup 6}H{sub 7/2}, and {sup 4}G{sub 5/2} → {sup 6}H{sub 9/2} transitions were observed. The luminescence intensity increased with increasing Sm{sup 3+} concentration, up to about 1.5 mol%, and then decreased abruptly. In addition to the aforementioned photoluminescence properties, TiO{sub 2}:Sm{sup 3+} microspheres can present photocatalytic activity for the degradation of RhB. - Highlights: • Flowerlike hierarchical TiO{sub 2}:Sm{sup 3+} microspheres were synthesized by a solvothermal method. • TiO{sub 2}:Sm{sup 3+} microspheres can present photocatalytic activity for the degradation of RhB. • The optical properties of TiO{sub 2}:Sm{sup 3+} microspheres with different Sm{sup 3+} concentration were studied in detail. - Abstract: Flowerlike hierarchical TiO{sub 2}:Sm{sup 3+} microspheres were successfully prepared via a solvothermal method. The results of the X-ray diffraction measurements revealed that the TiO{sub 2}:Sm{sup 3+} microspheres were anatase phase. The crystalline size of microspheres decreased with increasing Sm{sup 3+} concentrations. Each TiO{sub 2}:Sm{sup 3+} microsphere consists of several dozen nanopetals, which are composed of several aggregated nanothorns. Under 290, 360, 362, and 368 nm excitation, the {sup 4}G{sub 5/2} → {sup 6}H{sub 5/2}, {sup 4}G{sub 5/2} → {sup 6}H{sub 7/2}, and {sup 4}G{sub 5/2} → {sup 6}H{sub 9/2} transitions were observed. The luminescence intensity increased with increasing Sm{sup 3+} concentration, up to about 1.5 mol%, and then decreased abruptly. The peak positions and the shape of emissions were independent of Sm{sup 3+} concentrations. In addition to the aforementioned photoluminescence properties, TiO{sub 2}:Sm{sup 3+} microspheres can possess superior photocatalytic activity for the degradation of RhB. In addition, the BET surface areas increased with increasing Sm{sup 3+} concentrations, which should be benefit for RhB adsorption.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Nanoscale Engineering of Efficient Oxygen Reduction Electrocatalysts by Tailoring the Local Chemical Environment of Pt Surface Sites

The oxygen reduction reaction is the limiting half-reaction in hydrogen fuel cells. While Pt is the most active single component electrocatalyst for the reaction, it is hampered by high cost and low reaction rates. Most research to overcome these limitations has focused on Pt/3d alloys, which offer higher rates and lower cost. Here, we have synthesized, characterized, and tested alloy materials belonging to a multilayer family of electrocatalysts. The multilayer alloy materials contain an AuCu alloy core of precise composition, surrounded by Au layers and covered by a catalytically active Pt surface layer. Their performance relative to that of the commercial Pt standards reaches up to 4 times improved area-specific activity. Characterization studies support the hypothesis that the activity improvement originates from a combination of Au–Pt ligand effects and local strain effects manipulated through the AuCu alloy core. The approach we present to control the strain and ligand effects in the synthesis of Pt-based alloys for the ORR is very general and could lead to promising alloy materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Rational Design and Synthesis of Hierarchical Porous Mn–N–C Nanoparticles with Atomically Dispersed MnNx Moieties for Highly Efficient Oxygen Reduction Reaction

Developing transition-metal excluding iron and cobalt–nitrogen–carbon (M–N–C) electrocatalysts for the oxygen reduction reaction (ORR) is critical to substantially promote the development of precious-metal-free metal–air batteries and fuel cells. In the work, Mn–N–C nanoparticles with atomically dispersed MnNx moieties were synthesized by pyrolyzing Mn-ion–dual-pyridine coordinated complex, which was obtained via a simple condensation reaction between 2,6-diamino-pyridine and 2,6-diacetyl-pyridine with MnCl 2 as the Mn source. The precursor features with a characteristic structure of dual-pyridine ligand, which possesses a strong coordinating capability for Mn 2+ , facilitating the formation of highly dispersed nitrogen-coordinated Mn sites (MnN x ). Attributed to the highly active atomic MnN x sites, hierarchical pore structure, and high surface area of the Mn–N–C derived from the new precursor, it exhibits outstanding ORR performance in 0.1 M KOH with an almost direct four-electron reaction path and high selectivity of O 2 into H 2 O (low H2O2 production <3.5%). The half-wave potential of Mn–N–C is 0.88 V vs RHE, which is 20 mV higher than that of commercial Pt/C catalyst and reaches to the level of Fe–N–C catalyst obtained by the same method. Meanwhile, the feasibility of Mn–N–C for practical application is validated by its higher-performance power output in Zn–air battery with a maximum power density of 132 mW cm –2 compared to that of Pt/C (121 mW cm –2 ) using the same catalyst loading of 1.0 mg cm –2 . This work develops a convenient route to develop non-Fe or Co–N–C electrocatalyst for the ORR.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Machine-learning-accelerated multimodal characterization and multiobjective design optimization of natural porous materials

Natural porous materials such as nanoporous clays are used as green and low-cost adsorbents and catalysts. The key factors determining their performance in these applications are the pore morphology and surface activity, which are typically represented by properties such as specific surface area, pore volume, micropore content and pH. The latter may be modified and tuned to specific applications through material processing and/or chemical treatment. Characterization of the material, raw or processed, is typically performed experimentally, which can become costly especially in the context of tuning of the properties towards specific application requirements and needing numerous experiments. In this work, we present an application of tree-based machine learning methods trained on experimental datasets to accelerate the characterization of natural porous materials. The resulting models allow reliable prediction of the outcomes of experimental characterization of processed materials (R2 from 0.78 to 0.99) as well as identification of key factors contributing to those properties through feature importance analysis. Furthermore, the high throughput of the models enables exploration of processing parameter–property correlations and multiobjective optimization of prototype materials towards specific applications. We have applied these methodologies to pinpoint and rationalize optimal processing conditions for clays exploitable in acid catalysis. One of such identified materials was synthesized and tested revealing appreciable acid character improvement with respect to the pristine material. Specifically, it achieved 79% removal of chlorophyll-a in acid catalyzed degradation.

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

On-Wafer Wide-Pore Anodic Aluminum Oxide

Anodized aluminum oxide (AAO) has been used as nanotemplates for nanomaterials and nanodevice fabrications. Microfabrication techniques are attracting attention for nanodevice synthesis. However, AAO requires a microfabrication-compatible substrate due to its brittleness. While there are studies that already show AAO on compatible substrates, the pore sizes may not be applicable for multicomponent nanodevices. In this study, wide pore AAOs with ohmic bottom contacts are fabricated on 76 mm Si wafers. Sputtering was used to deposit Al along with supporting layers to achieve this goal. A quiescent electropolishing technique was used to smooth the surface of Al. Standard photolithography was used to define the active area on the Al for anodization. Then 195 V two-step anodization was performed to fabricate wide pore AAOs with pore diameters ranging from 130 ± 32 nm to 400 ± 31 nm with interpore distance of 480 ± 47 nm. Furthermore, it also showed that the ordering of the pores depended on the current density over the more conventional anodization time.

25 ENERGY STORAGE↗
DOE OSTI2025

PNNL-Predictive-Phenomics/ProCaliper

ProCaliper is a Python library that curates, organizes, and computes protein structure features in a way that easily interfaces with user-provided experimental data. It extracts or computes protein binding site, active site, charge, pLDDT (order/disorder), acid dissociation, protonation, solvent accessible surface area, disulfide bond distance, and protein secondary structure data using precomputed protein structures and publicly available databases. It provides a unified API for integrating additional residue-level data and for visualizing residue features in 3D.

Rozum, Jordan [Pacific Northwest National Lab]↗