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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

STRUCTURE AND PROPERTIES STUDY ON ENERGY MATERIALS: THERMOELECTRIC MATERIAL TETRAHEDRITE AND LITHIUM ION CONDUCTOR

Development of efficient energy materials is critical in order to ease the energy demand and reduce our dependence of fossil fuel. Thermoelectric materials are promising due to their capability of generating electrical power by recovering waste heat. The performance of thermoelectric materials is quantified by a dimensionless figure of merit zT, which depends on their properties such as electrical conductivity, Seebeck coefficient and thermal conductivity. Tetrahedrites, a copper antimony sulfosalt mineral, typified by Cu 12-x MxSb 4 S 13 , where M is a transition metal element such as Ni, Zn, Fe or Mn, have great potential for thermoelectric application due to their relatively high zT (close to 1 at 700 K), earth-abundance, environmental friendliness, favorable electrical properties, and most importantly intrinsic low lattice thermal conductivity (less than 1 W m -1 K -1 ) in wide temperature. In addition to energy recovery, reliable energy storage devices are also emerging to relieve the energy demand and improve the efficiency of consuming energy resources. Lithium-ion batteries are known to be reliable and successful electrochemical energy storage devices and appliable in various aspects, including laptops, smartphones and electrical vehicles. Lithium phosphorous oxynitride (LiPON) are widely used as thin-film solid-state electrolytes in Li-ion battery, which is the only demonstrated solid-state electrolyte that is quite stable in direct contact with Li metal at potentials from 0-5 V. However, the structure of LiPON, the effects of N doping, and the origin of its good electrochemical stability remains inconclusive. In this thesis, reliable modeling techniques accompanied with experimental tools, are applied to study the thermoelectric material tetrahedrite and the ionic conductor LiPON, in order to study their structural and dynamical properties. Accurate and efficient density-functional theory (DFT) and density-functional tight-binding (DFTB) methods, combined with molecular dynamics (MD) simulations are utilized in order to investigate the structures and properties of these energy materials. The incoherent and coherent atomic dynamics study of tetrahedrite Cu 10.5 NiZn 0.5 Sb 4 S 13 provides the origin of softening upon cooling by investigate the motion of Cu12e at different temperatures. The dynamic structure factors in the longitudinal and transverse direction will also be discussed. The Cu movement of Cu-rich tetrahedrite Cu 14 Sb 4 S 13 is revealed by Cu self-diffusivity, nuclear density map and “nudged elastic band” (NEB). Moreover, we investigate the effect of simulation cell size and basis sets on the DFT-based MD simulation results using tetrahedrite Cu1 0 Zn 2 Sb 4 S 13 thermoelectric as a model material, showing the advantage of larger cell by accessing smaller Q range. In addition, the low-temperature structural properties of Cu 12 Sb 4 S 13 is measured by neutron diffraction, which indicates that no cubic to tetragonal transition occurs at metal-semiconductor transition (MST) temperature. Thermoelectric properties such as Seebeck coefficient, electrical resistivity and electrical thermal conductivity will also be investigated. DFTB method is implemented to study the structure and transport properties of Li 3 PO 4 and LiPON, while the exploration of N doping effect is included. Lastly, the LiPON/Li interphase will be revealed in order to study the origin of electrochemical stability.

Li, Junchao↗
DOE OSTI2021

Polyamine phosphorus dendrimer materials for carbon dioxide capture

The present disclosure provides novel solid sorbents synthesized by the reaction of polyamines with polyaldehyde phosphorous dendrimer (P-dendrimer) compounds. The sorbents are highly stable and exhibit rapid reaction kinetics with carbon dioxide, making the sorbents applicable for carbon capture, and can be easily regenerated for further use. The material is stable to aqueous and organic media, as well as strong acid and bases. The sorbent maintains full capacity over extended use. The material can be used for CO2 capture from pure CO2 streams, mixed gas streams, simulated flue gas, and ambient air. Additionally, the material can be adhered to surfaces for reversible CO2 capture applications outside of bulk particle-based processes.

Thompson, III, Samuel John↗
DOE OSTI2021

Polymer compositions and methods

The present invention encompasses polymer compositions comprising aliphatic polycarbonate chains containing functional groups that increase the polymer's ability to wet or adhere to inorganic materials. In certain embodiments, chain ends of the aliphatic polycarbonates are modified to introduce silicon-containing functional groups, boron-containing functional groups, phosphorous-containing functional groups, sulfonic acid groups or carboxylic acid groups.

Allen, Scott D.↗
DOE OSTI2021

High resistivity iron-based, thermally stable magnetic material for on-chip integrated inductors

An on-chip magnetic structure includes a palladium activated seed layer and a substantially amorphous magnetic material disposed onto the palladium activated seed layer. The substantially amorphous magnetic material includes nickel in a range from about 50 to about 80 atomic % (at. %) based on the total number of atoms of the magnetic material, iron in a range from about 10 to about 50 at. % based on the total number of atoms of the magnetic material, and phosphorous in a range from about 0.1 to about 30 at. % based on the total number of atoms of the magnetic material. The magnetic material can include boron in a range from about 0.1 to about 5 at. % based on the total number of atoms of the magnetic material.

Deligianni, Hariklia↗
DOE OSTI2022

Rare-earth doped thermal barrier coating bond coat for thermally grown oxide luminescence sensing

A thermal barrier coated component, such as a turbine blade formed from a superalloy substrate, includes a thermal barrier coating applied onto the substrate. A metallic bond coat layer is on the substrate and includes rare-earth luminescent dopants. A ceramic top coat layer is on the bond coat layer. A temperature sensing thermally grown oxide (TGO) layer is formed at the interface of the bond coat layer and ceramic top coat layer. The temperature sensing TGO layer includes grown rare-earth luminescent ions migrated from the metallic bond coat layer in an amount sufficient to enable luminescence sensing of the TGO layer for real-time phosphor thermometry temperature measurements at the TGO layer.

Fouliard, Quentin↗
DOE OSTI2022

High performance earth-abundant electrocatalysts for hydrogen evolution reaction and other reactions

Electrodes for catalyzing electrochemical reactions (e.g., the hydrogen evolution reaction) are provided. The electrode may comprise a ternary pyrite-phase transition metal phosphochalcogenide (e.g., CoPS) disposed on a substrate, wherein the ternary pyrite-phase transition metal phosphochalcogenide is a solid material of a ternary compound of a transition metal, phosphorous (P), and a chalcogen, the solid material characterized by a substantially single, ternary alloy phase having a pyrite crystal structure. Methods of using and making the electrodes are also provided.

Jin, Song↗
DOE OSTI2023

Method for forming a temperature sensing layer within a thermal barrier coating

A thermal barrier coated component, such as a turbine blade formed from a superalloy substrate, includes a thermal barrier coating applied onto the substrate. A metallic bond coat layer is on the substrate and includes rare-earth luminescent dopants. A ceramic top coat layer is on the bond coat layer. A temperature sensing thermally grown oxide (TGO) layer is formed at the interface of the bond coat layer and ceramic top coat layer. The temperature sensing TGO layer includes grown rare-earth luminescent ions migrated from the metallic bond coat layer in an amount sufficient to enable luminescence sensing of the TGO layer for real-time phosphor thermometry temperature measurements at the TGO layer.

Fouliard, Quentin↗
DOE OSTI2023

Symbiont for enhancement of plant performance

The present disclosure provides an endophyte, Serendipita vermifera ssp. bescii (“S. bescii”), uses thereof and methods incorporating the use thereof for enhancement of plant performance, particularly the use of S. bescii with phosphite as a phosphorous source. The present disclosure also provides methods for detecting the presence of and identifying S. bescii.

Craven, Kelly↗
DOE OSTI2023

Metal complexes and methods of making the same

Disclosed herein are embodiments of metal complexes and methods of making the same. The disclosed method embodiments provide a one-step approach to making metal complexes, such as complexes comprising lanthanide metals, rare earth metals, transition metals, main group metals, and/or actinide metals that can be used various applications, such as in separations technology, catalysis (e.g., catalysts for pharmaceutical synthesis and/or catalysts for biomass conversion), nuclear chemistry, LED phosphors, scintillator materials, magnetic materials, and nuclear fuels.

Kiplinger, Jaqueline↗
DOE OSTI2022

Soil phosphorus drawdown by perennial bioenergy cropping systems in the Midwestern US

Abstract Without fertilization, harvest of perennial bioenergy cropping systems diminishes soil nutrient stocks, yet the time course of nutrient drawdown has not often been investigated. We analyzed phosphorus (P) inputs (fertilization and atmospheric deposition) and outputs (harvest and leaching losses) over 7 years in three representative biomass crops—switchgrass ( Panicum virgatum L.), miscanthus ( Miscanthus × giganteus ) and hybrid poplar trees ( Populus nigra × P. maximowiczii )—as well as in no‐till corn (maize; Zea mays L.) for comparison, all planted on former cropland in SW Michigan, USA. Only corn received P fertilizer. Corn (grain and stover), switchgrass, and miscanthus were harvested annually, while poplar was harvested after 6 years. Soil test P (STP; Bray‐1 method) was measured in the upper 25 cm of soil annually. Harvest P removal was calculated from tissue P concentration and harvest yield (or annual woody biomass accrual in poplar). Leaching was estimated as total dissolved P concentration in soil solutions sampled beneath the rooting depth (1.25 m), combined with hydrological modeling. Fertilization and harvest were by far the dominant P budget terms for corn, and harvest P removal dominated the P budgets in switchgrass, miscanthus, and poplar, while atmospheric deposition and leaching losses were comparatively insignificant. Because of significant P removal by harvest, the P balances of switchgrass, miscanthus, and poplar were negative and corresponded with decreasing STP, whereas P fertilization compensated for the harvest P removal in corn, resulting in a positive P balance. Results indicate that perennial crop harvest without P fertilization removed legacy P from soils, and continued harvest will soon draw P down to limiting levels, even in soils once heavily P‐fertilized. Widespread cultivation of bioenergy crops may, therefore, alter P balances in agricultural landscapes, eventually requiring P fertilization, which could be supplied by P recovery from harvested biomass.

09 BIOMASS FUELS↗
DOE OSTI2024

Model associated with: "Thermodynamic control on the decomposition of organic matter across different electron acceptors"

This model data package is associated with the publication “Thermodynamic control on the decomposition of organic matter across different electron acceptors” submitted to Soil Biology and Biochemistry (Zheng et al., 2023; https://doi.org/10.1016/j.soilbio.2024.109364).In this research, a thermodynamic modeling framework is built to flexibly incorporate both organic matter (OM) molecules and electron acceptors for estimating potential free energy release from various redox reactions and to further predict reaction rates based on Microbial Transition State Theory. The model package includes scripts for thermodynamic modeling and postprocessing. Input Fourier-transform ion cyclotron resonance (FTICR) data are from a previous experimental study (Boye et al., 2018), and model outputs are free energy predictions and stoichiometric coefficients associated with all possible redox reactions.This data package is associated with the project GitHub repository found at MM_bioenergetic_modeling.This data package contains four folders (Input_FTICR, Model, Output, and Output_processing), a file-level metadata (FLMD) csv, and a data dictionary (dd) csv. Please see Zheng_bioenergetic_modeling_flmd.csv for a list of all files contained in this data package and descriptions for each. The Zheng_bioenergetic_modeling_dd.csv file describes the csv column headers. The “Model” folder contains scripts to run energy balance calculations for each electron acceptor. The “Output” folder contains csv files with stoichiometric information from model simulations. And the "Output_processing" folder contains scripts for reaction rate calculations and to generate plots.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Microbial Phosphorus Mobilization Strategies Across a Natural Nutrient Limitation Gradient and Evidence for Linkage With Iron Solubilization Traits

Microorganisms have evolved several mechanisms to mobilize and mineralize occluded and insoluble phosphorus (P), thereby promoting plant growth in terrestrial ecosystems. However, the linkages between microbial P-solubilization traits and the preponderance of insoluble P in natural ecosystems are not well known. We tested the P solubilization traits of hundreds of culturable bacteria representative of the rhizosphere from a natural gradient where P concentration and bioavailability decline as soil becomes progressively more weathered. Aluminum, iron phosphate and organic P (phytate) were expected to dominate in more weathered soils. A defined cultivation medium with these chemical forms of P was used for isolation. A combination of soil chemical, spectroscopic analyses and 16S rRNA gene sequencing were used to understand the in situ ability for solubilization of these predominant forms of P. Locations with more occluded and organic P harbored the greatest abundance of P-mobilizing microorganisms, especially Burkholderiaceae ( Caballeronia and Paraburkholderia spp.). Nearly all bacteria utilized aluminum phosphate, however fewer could subsist on iron phosphate (FePO 4 ) or phytate. Microorganisms isolated from phytic acid were also most effective at solubilizing FePO 4 , suggesting that phytate solubilization may be linked to the ability to solubilize Fe. Significantly, we observed Fe to be co-located with P in organic patches in soil. Siderophore addition in lab experiments reinstated phytase mediated P-solubilization from Fe-phytate complexes. Taken together, these results indicate that metal-organic-P complex formation may limit enzymatic P solubilization from phytate in soil. Additionally, the linked traits of phytase and siderophore production were mostly restricted to specific clades within the Burkholderiaceae . We propose that Fe complexation of organic P (e.g., phytate) represents a major constraint on P turnover and availability in acidic soils, as only a limited subset of bacteria appear to possess the traits required to access this persistent pool of soil P.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Luminescence from Self‐Trapped Excitons and Energy Transfers in Vacancy‐Ordered Hexagonal Halide Perovskite Cs 2 HfF 6 Doped with Rare Earths for Radiation Detection

Abstract Compared to halides Cs 2 HfX 6 (X = Cl, Br, I) with a vacancy‐ordered cubic double perovskite structure, the halide Cs 2 HfF 6 (CHF), with a hexagonal Bravais lattice, possesses a higher mass density and chemical stability for radiation detection. Luminescence properties and energy transfer mechanisms of rare‐earths‐doped CHF materials are studied here. The structure of CHF is identified as a new type of vacancy‐ordered hexagonal perovskite, with the same type of building blocks of the double perovskite but stacked with single layers. Density‐functional theory calculations reveal a large bandgap of CHF. A broad emission is observed from the pristine CHF host, which is suggested to be associated with self‐trapped excitons (STEs). A series of rare‐earths‐doped materials are designed utilizing the STE emissions, and efficient energy transfers from STEs and Tb 3+ to Eu 3+ are achieved for tunable emissions. The codoped material shows stable emission under X‐ray irradiation, with 10.2% reduction from its initial emission intensity, associated with possible structural evolution by radiation‐induced deformation of the soft host. The radiation responses of singly and codoped materials are evaluated, and the codoped material is found to be more sensitive to the radiation energy than the singly doped or pristine CHF for radiation detection.

36 MATERIALS SCIENCE↗
DOE OSTI2020

A Non-aqueous H 3 PO 4 Electrolyte Enables Stable Cycling of Proton Electrodes

A non-aqueous proton electrolyte is devised by dissolving H 3 PO 4 into acetonitrile. The electrolyte exhibits unique vibrational signatures from stimulated Raman spectroscopy. Such an electrolyte exhibits unique characteristics compared to aqueous acidic electrolytes: 1) higher (de)protonation potential for a lower desolvation energy of protons, 2) better cycling stability by dissolution suppression, and 3) higher Coulombic efficiency owing to the lack of oxygen evolution reaction. Two non-aqueous proton full cells exhibit better cycling stability, higher Coulombic efficiency, and less self-discharge compared to the aqueous counterpart.

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

Bringing function to structure: Root–soil interactions shaping phosphatase activity throughout a soil profile in Puerto Rico

Abstract Large areas of highly productive tropical forests occur on weathered soils with low concentrations of available phosphorus (P). In such forests, root and microbial production of acid phosphatase enzymes capable of mineralizing organic phosphorus is considered vital to increasing available P for plant uptake. We measured both root and soil phosphatase throughout depth and alongside a variety of root and soil factors to better understand the potential of roots and soil biota to increase P availability and to constrain estimates of the biochemical mineralization within ecosystem models. We measured soil phosphatase down to 1 m, root phosphatase to 30 cm, and collected data on fine‐root mass density, specific root length, soil P, bulk density, and soil texture using soil cores in four tropical forests within the Luquillo Experimental Forest in Puerto Rico. We found that soil phosphatase decreased with soil depth, but not root phosphatase. Furthermore, when both soil and root phosphatase were expressed per soil volume, soil phosphatase was 100‐fold higher that root phosphatase. Both root and soil factors influenced soil and root phosphatase. Soil phosphatase increased with fine‐root mass density and organic P, which together explained over 50% of the variation in soil phosphatase. Over 80% of the variation in root phosphatase per unit root mass was attributed to specific root length (positive correlation) and available (resin) P (negative correlation). Synthesis : Fine‐root traits and soil P data are necessary to understand and represent soil and root phosphatase activity throughout the soil column and across sites with different soil conditions and tree species. These findings can be used to parameterize or benchmark estimates of biochemical mineralization in ecosystem models that contain fine‐root biomass and soil P distributions throughout depth.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

The effect of non-redox promoters (AlO x , PO x , SiO x and ZrO x ) and surface sulfates on supported V 2 O 5 -WO 3 /TiO 2 catalysts in selective catalytic reduction of NO with NH 3

The SCR activity of MO x (M=Al, P, Si, Zr) promoted V 2 O 5 -WO 3 /TiO 2 was investigated before and after sulfation. In situ IR spectroscopy indicated that the VO x active sites preferentially anchor on promoter generated surface hydroxyl. In situ Raman spectroscopy confirmed that all oxides are completely dispersed on the TiO 2 surface. In situ NH 3 -IR spectroscopy showed that the oxides can increase the Lewis (AlO x and ZrO x ) and Brønsted (PO x , SiO x , VO x , WO x and SO x ) acid site concentrations. The SiO x and ZrO x promoters had little effect on NO conversion, while the AlO x and PO x promoters and surface sulfation generally inhibited it. The SiO x promoted catalyst was highly SCR active despite lacking Lewis acid sites, indicating that they are not vital for SCR. Finally, the N 2 O formation activity of the catalyst was inhibited by surface sulfation and the promoters, correlating with the promoter and SO x induced increase in the Brønsted acid sites’ strength.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗