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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 OSTI2025

Soft X-ray Emission Spectroscopy of Phosphorus Compounds for Energy Conversion and Storage

Phosphorus (P) is a ubiquitous component of materials for energy conversion and storage. Despite the effectiveness of soft X-ray emission spectroscopy (XES) to characterize these complex materials, XES studies of P-containing compounds are still largely missing. In this investigation, the electronic structure and XES signatures from the P L 2,3 -edge are probed for nine solid-state P-containing compounds characterized by various oxidation states and chemical environments: GaP (3−) , InP (3−) , red-P (0) , H 3 P (3+) O 3 , Na 2 H 2 P 2 (4+) O 6 , H 3 P (5+) O 4 , KH 2 P (5+) O 4 , Na 2 HP (5+) O 4 , and InP (5+) O 4 . The XES spectrum of each material exhibits distinct spectral fingerprints, which provide a robust basis for the speciation of complex P-containing samples. Density functional theory calculations shed light on the electronic structure of selected materials and particularly on the effect of phosphorus-oxygen hybridization. This study provides a comprehensive understanding of P L 2,3 XES spectral fingerprints across a wide range of oxidation states and chemical environments. These data sets and insights pave the way for dedicated future work, such as in situ and operando investigations of P-containing compounds in energy-related applications, where speciation of P compounds is needed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Biomass for bio-energy and bio-char applications - 15653

Exponential population growth is a growing challenge that will increase the global demand for both food and bio-energy, increase the pressure on land and water resources and change its availability, and also influence the pattern of biomass production. The objective of this study is to evaluate and compare the efficiency of bio-sorbents obtained from different parent materials, zeolite, and activated carbon as an infiltration media of contaminated surface-groundwater by assessing reductions of chemical oxygen demand, nitrogen and phosphorus compounds, as well as sum selected trace elements. Furthermore, the current research will investigate how long the cleaning capacity of the selected bio-sorbents lasts and how the performance of the filter changes under an increased load of contaminants. Bio-sorbents characteristics, its applications as a green environmental sorbents for the contaminated water and soil, and its importance for the soil sustainable use are also reviewed. (authors)

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2012

Phosphazenes (2011)

Organophosphorus Chemistry provides a comprehensive and critical review of the recent literature. Coverage includes phosphines and their chalcogenides, phosphonium salts, low coordination number phosphorus compounds, penta- and hexa- coordinated compounds, quiquevalent phosphorus acids, nucleotides and nucleic aicds, ylides and related compounds, phosphazenes and the application of physical methods in the study of organophosphorus compounds. This is the 40th in a series of volumes which first appeared in 1970 under the editorship of Stuart Trippett and which covered the literature of organophosphorus chemistry published in the period from January 1968 to June 1969, citing some 1370 publications. The present volume covers the literature from January 2009 to January 2010, citing more than 2200 publications, continuing our efforts to provide an up to date survey of progress in an area of chemistry that has expanded significantly over the past 40 years.

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

Core-Level Spectroscopy with Hard and Soft X-rays on Phosphorus-Containing Compounds for Energy Conversion and Storage

The electronic properties of nine solid phosphorus (P)-containing compounds with varying oxidation states and chemical environments, including GaP (–III) , InP (–III) , red-P (0) , H 3 P (III) O 3 , Na 2 H 2 P 2 (IV) O 6 , H 3 P (V) O 4 , KH 2 P (V) O 4 , Na 2 HP (V) O 4 , and InP (V) O 4 , are investigated using X-ray absorption near-edge structure (XANES) spectroscopy in the hard (P K-edge) and soft X-ray regime (P L 2,3 - edge). We find shifts in the absorption-edge positions and correlate them with the ligands surrounding the P atom, likely causing a different core–hole interaction screening for different compounds. Complementing the experimental analysis, ab initio many-body calculations of XANES spectra provide insights into the excitonic nature of the observed spectral features and their impact on the electronic structure of the materials. Furthermore, we report on P K-edge XANES measurements on aqueous phosphorus-containing acids, including H 3 PO 3 , H 3 PO 4 , and their mixtures. At first sight, the spectra of the aqueous acids are similar to those of their solid counterparts. However, close inspection reveals a slight red shift of the absorption edge and the presence of fewer spectral features compared with spectra of the respective solids. Mixtures of aqueous acids display spectral features corresponding to the individual components, indicating the potential for speciation and quantification through fingerprinting.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

AC Conductivity Studies of Lithium Based Phospho Vanadate Glasses

Glasses in the system xLi{sub 2}SO{sub 4}-20Li{sub 2}O-(80-x) [80P{sub 2}O{sub 5}-20V{sub 2}O{sub 5}](5{>=}x{>=}20 mol%) has been prepared by melt quenching method. Dc and ac conductivity has been studied over a wide range of frequency (10 Hz to 10 MHz) and temperature (298 K-523 K). The dc conductivity found to increase with increase of Li{sub 2}SO{sub 4} concentration. The ac conductivities have been fitted to the Almond-West type single power law equation {sigma}({omega}) = {sigma}(0)+A{omega}{sup s} where 's' is the power law exponent. The ac conductivity found to increase with increase of Li{sub 2}SO{sub 4} concentration. An attempt is made to elucidate the enhancement of lithium ion conduction in phosphor-vanadate glasses by considering the expansion of network structure.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Test Treatment of Fulfilled TBP - 12084

At SUE SIA 'Radon' were carried out investigations and treatment of spent TBP, containing uranium with the help of the following methods: - Impregnation of porous inorganic materials by spent TBP with the subsequent inclusion into the cement compound; - Spent TBP cementation together with other LRW (inclusion of spent TBP into cement compound was 2%); - inclusion of TBP into polymeric binder Nochar, Nochar, Pacific Nuclear Solutions, Indianapolis, USA; - Impregnation of industrial porous materials with the subsequent treatment at plasma incineration facility at temperature up to 1600 deg. C. In such case takes place pyrolysis process and after-burning of organic content of spent extractant, as well as melting of its mineral content together with porous material. As a result slag incorporating radionuclides and phosphorus compounds is formed. The slag has a high chemical stability. With the help of the first method has been received cement compound with the inclusion of 20 weight % of spent TBP and during the pilot treatment about 1 m3 of TBP has been solidified. Together with other LRW over then 10 m{sup 3} of TBP has been solidified at the stationary cementation facility. Spent TBP inclusion into the polymeric binding material Nochar (N) has been carried out under laboratory conditions with a mass ratio TBP / Nochar from 1 / 1 till 20 / 1. At the plasma incineration facility has been processed about 1 m{sup 3} of spent TBP. Comparative evaluation for the suggested methods of spent TBP treatment has been made. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2019

Phosphite binding by the HtxB periplasmic binding protein depends on the protonation state of the ligand

Phosphorus acquisition is critical for life. In low phosphate conditions, some species of bacteria have evolved mechanisms to import reduced phosphorus compounds, such as phosphite and hypophosphite, as alternative phosphorus sources. Uptake is facilitated by high-affinity periplasmic binding proteins (PBPs) that bind cargo in the periplasm and shuttle it to an ATP-binding cassette (ABC)-transporter in the bacterial inner membrane. PtxB and HtxB are the PBPs responsible for binding phosphite and hypophosphite, respectively. They recognize the P-H bond of phosphite/hypophosphite via a conserved P-H...π interaction, which confers nanomolar dissociation constants for their respective ligands. PtxB also has a low-level binding affinity for phosphate and hypophosphite, whilst HtxB can facilitate phosphite uptake in vivo. However, HtxB does not bind phosphate, thus the HtxBCDE transporter has recently been successfully exploited for biocontainment of genetically modified organisms by phosphite-dependent growth. Here we use a combination of X-ray crystallography, NMR and Microscale Thermophoresis to show that phosphite binding to HtxB depends on the protonation state of the ligand, suggesting that pH may effect the efficiency of phosphite uptake by HtxB in biotechnology applications.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Polymers grafted with organic phosphorous compounds for extracting uranium from solutions

Complexing or chelating agents that offer strong, selective bonding with uranium as well as a broad pH range of effectiveness, specifically including the pH range around 8.2, together with the acrylic double bonds required for radiation-induced grafting on polymers to remove uranium from a solution such as seawater. The novel adsorbing species are phosphorus-containing molecules, in particular organic phosphates, phosphonates and phosphoric acids. Organic phosphorus compounds, for example, organic phosphates, phosphonates, and phosphoric acids, are attached to polymer fibers to form fibers, fiber fabrics or membranes that are effective, or show activity, in uranium adsorption.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Data sets for Unraveling Iron Oxides as Abiotic Catalysts of Organic Phosphorus Recycling in Soil and Sediment Matrices

In biogeochemical phosphorus cycling, iron oxide minerals are acknowledged as strong adsorbents of inorganic and organic phosphorus species. The dephosphorylation of organic phosphorus is attributed only to biological processes, but iron oxides could also catalyze this hydrolytic cleavage. Limited evidence of this abiotic catalysis has relied on monitoring inorganic phosphate in solution, thereby ignoring iron oxides as both catalysts and adsorbents. Here we apply high-resolution mass spectrometry and X-ray absorption spectroscopy to characterize dissolved and particulate phosphorus species, respectively. In soil and sediment samples reacted with ribonucleotides, we uncover the abiotic production of particulate inorganic phosphate associated specifically with iron oxides. Experiments with various organic phosphorus compounds revealed up to 12-fold greater catalytic and adsorption reactivities with iron oxides than with the silicate and aluminosilicate minerals identified in the environmental samples. Remarkably, we obtained dephosphorylation rates by the iron oxides that are within reported enzymatic rates in soils. However, phosphorus cycle models do not yet include a quantitative account of the abiotic evolution of inorganic phosphate from organic phosphorus trapped on iron oxides in environmental matrices. Our findings imply a missing abiotic axiom for organic phosphorus mineralization in the phosphorus cycle.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

Identifying and Mitigating Potential Nutrient and Sediment Hot Spots under a Future Scenario in the Missouri River Basin

Using the Soil and Water Assessment Tool (SWAT) for large-scale watershed modeling could be useful for evaluating the quality of the water in regions that are dominated by nonpoint sources in order to identify potential “hot spots” for which mitigating strategies could be further developed. An analysis of water quality under future scenarios in which changes in land use would be made to accommodate increased biofuel production was developed for the Missouri River Basin (MoRB) based on a SWAT model application. The analysis covered major agricultural crops and biofuel feedstock in the MoRB, including pasture land, hay, corn, soybeans, wheat, and switchgrass. The analysis examined, at multiple temporal and spatial scales, how nitrate, organic nitrogen, and total nitrogen; phosphorus, organic phosphorus, inorganic phosphorus, and total phosphorus; suspended sediments; and water flow (water yield) would respond to the shifts in land use that would occur under proposed future scenarios. The analysis was conducted at three geospatial scales: (1) large tributary basin scale (two: Upper MoRB and Lower MoRB); (2) regional watershed scale (seven: Upper Missouri River, Middle Missouri River, Middle Lower Missouri River, Lower Missouri River, Yellowstone River, Platte River, and Kansas River); and (3) eight-digit hydrologic unit (HUC-8) subbasin scale (307 subbasins). Results showed that subbasin-level variations were substantial. Nitrogen loadings decreased across the entire Upper MoRB, and they increased in several subbasins in the Lower MoRB. Most nitrate reductions occurred in lateral flow. Also at the subbasin level, phosphorus in organic, sediment, and soluble forms was reduced by 35%, 45%, and 65%, respectively. Suspended sediments increased in 68% of the subbasins. The water yield decreased in 62% of the subbasins. In the Kansas River watershed, the water quality improved significantly with regard to every nitrogen and phosphorus compound. The improvement was clearly attributable to the conversion of a large amount of land to switchgrass. The Middle Lower Missouri River and Lower Missouri River were identified as hot regions. Further analysis identified four subbasins (10240002, 10230007, 10290402, and 10300200) as being the most vulnerable in terms of sediment, nitrogen, and phosphorus loadings. Overall, results suggest that increasing the amount of switchgrass acreage in the hot spots should be considered to mitigate the nutrient loads. The study provides an analytical method to support stakeholders in making informed decisions that balance biofuel production and water sustainability.

land use change↗
DOE OSTI2024

Unraveling iron oxides as abiotic catalysts of organic phosphorus recycling in soil and sediment matrices

In biogeochemical phosphorus cycling, iron oxide minerals are acknowledged as strong adsorbents of inorganic and organic phosphorus. Dephosphorylation of organic phosphorus is attributed only to biological processes, but iron oxides could also catalyze this reaction. Evidence of this abiotic catalysis has relied on monitoring products in solution, thereby ignoring iron oxides as both catalysts and adsorbents. Here we apply high-resolution mass spectrometry and X-ray absorption spectroscopy to characterize dissolved and particulate phosphorus species, respectively. In soil and sediment samples reacted with ribonucleotides, we uncover the abiotic production of particulate inorganic phosphate associated specifically with iron oxides. Reactions of various organic phosphorus compounds with the different minerals identified in the environmental samples reveal up to twenty-fold greater catalytic reactivities with iron oxides than with silicate and aluminosilicate minerals. Importantly, accounting for inorganic phosphate both in solution and mineral-bound, the dephosphorylation rates of iron oxides were within reported enzymatic rates in soils. Our findings thus imply a missing abiotic axiom for organic phosphorus mineralization in phosphorus cycling.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Quasi-two-dimensional metallic hydrogen in diphosphide at a high pressure

The structural, electronic, phonon, and other characteristics of the normal phases of phosphorus hydrides with stoichiometry PH{sub k} are analyzed. The properties of the initial substance, namely, diphosphine are calculated. In contrast to phosphorus hydrides with stoichiometry PH{sub 3}, a quasi-two-dimensional phosphorus-stabilized lattice of metallic hydrogen can be formed in this substance during hydrostatic compression at a high pressure. The formed structure with H–P–H elements is shown to be locally stable in phonon spectrum, i.e., to be metastable. The properties of diphosphine are compared with the properties of similar structures of sulfur hydrides.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Root and Rhizosphere Bacterial Phosphatase Activity Varies with Tree Species and Soil Phosphorus Availability in Puerto Rico Tropical Forest

Climatic conditions in tropical forests combined with the immobility of phosphorus due to sorption on mineral surfaces or result in soils typically lacking in the form of phosphorus (orthophosphate) most easily metabolized by plants and microbes. In these soils, mineralization of organic phosphorus can be the major source for labile inorganic P available for uptake. Both plants and microbes encode for phosphatase enzymes capable of mineralizing a range of organic phosphorus compounds. However, the activity of these enzymes depends on several edaphic factors including P availability and tree or microbial species. Thus, phosphatase activity in both roots and the root microbial community constitute an important role in P mineralization and P nutrient dynamics that are not well studied in tropical forests. We measured phosphatase activity in roots and bacterial isolates from the microbial community of six tree species from three forest sites differing in phosphorus availability in the Luquillo Mountains of Puerto Rico. Root and microbial phosphatase activity were both influenced by tree identity and soil phosphorus availability. However, tree identity had a larger effect on phosphatase activity (effect size = 0.12) than soil phosphorus availability (effect size = 0.07). In addition, lower amounts of P availability corresponded with higher levels of enzyme activity. In contrast, ANOSIM analysis of the weighted UniFrac distance matrix indicates that microbial community composition was more strongly controlled by soil P availability (P value < 0.05). These results indicate that root and rhizosphere microbial phosphatase activity are similarly expressed despite the slightly stronger influence of tree identity on root function and the stronger influence of P availability on microbial community composition. The low levels of orthophosphate in tropical forests, rather than prohibiting growth, have encouraged a variety of functions to adapt to minimal levels of an essential nutrient. Phosphatase activity is one such mechanism that varies in both roots and microbial community members. A thorough understanding of phosphatase activity provides insight into P mineralization in tropical forests, providing not only perspective on ecosystem function of tropical trees and microbial communities, but also in advancing efforts to improve representations of tropical forests in future climates.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Phosphorus replenishment to improve the contact resistivity of light-induced Al contacts on Si solar cells

A method to repair laser-induced phosphorus loss from the n-type emitter of Si solar cells during light-induced Al plating is demonstrated. The ability to add a water-reactive phosphorus compound, PCl 5 , into the Al plating bath gives a unique advantage to Al over Cu for front contacts on Si solar cells. The contact resistivity between light-induced Al and Si emitter is reduced to as low as 0.1 mΩ-cm 2 . Cyclic voltammetry performed on a plating bath composed of 81 wt% 1-ethyl-3-methylimidazolium tetrachloroaluminate, 19 wt% AlCl 3 , and 0.2 wt% PCl 5 reveals multiple reduction reactions of PCl 5 , although incomplete decomposition of PCl 5 is possible. A decrease in nucleation loop size during cyclic voltammetry is also observed suggesting that PCl 5 , while being consumed, modifies the growth mechanism during Al plating. Structural analysis confirms that the addition of PCl 5 produces an Al film which is levelized and compact. Here, a pulsed voltage profile coupled with chemical analysis verifies that phosphorus incorporation is electrolytically activated and is likely the cause for the low contact resistivity.

14 SOLAR ENERGY↗
DOE OSTI2018

Reactions of 3а,6a-diaza-1,4-diphosphapentalene with activated acetylenes

The reaction of cyclohexane-annulated 3 a,6a-diaza-1,4-diphosphapentalene (DDP) with di-tert-butyl acetylenedicarboxylate (DBAD) affords the 1,3-dipolar cycloaddition product of the acetylene moiety to the phosphorus and sp{sup 2}-carbon atoms of DDP in 90% yield. No individual products were isolated in the reaction of DDP with dimethyl acetylenedicarboxylate (DMAD). In the three-component DDP–DMAD–carbazole system (1: 2: 1), a product was generated in 73% yield via successive reactions, including the 1(P),3(C)-dipolar cycloaddition of DMAD to DDP, the addition of the second equivalent of DMAD to the three-coordinate phosphorus atom of the intermediate, and the NH addition of carbazole at the unsaturated C=C bond of the second DMAD moiety. The structures of the reaction products were established by X-ray diffraction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Improving the Fatigue Crack Propagation Resistance and Damage Tolerance of 2524-T3 Alloy with Amorphous Electroless Ni-P Coating

The surface microhardness, as well as the fatigue crack propagation (FCP) resistance of 2524-T3 alloy, is improved by producing a 20-μm-thick amorphous electroless Ni-12% P coating on its surface. Compared to the substrate, this deposited EN coating possesses higher strength properties and exhibits a greater ability of accommodating the plastic deformation at the fatigue crack tip, thereby remarkably improving the FCP resistance in near-threshold and early Paris regimes. Regardless of the similar FCP rates in Paris regime (ΔK ≥ 16.2 MPa m{sup 0.5}), the coated sample exhibits extended Paris regime and enhanced damage tolerance.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Dynamic Recrystallization and Grain Refinement of Fe-P-C-Si and Fe-P-C-Si-N Steels

Grain refinement is an effective technique to improve the mechanical properties of steels. In the present work, single-pass hot compression experiments have been conducted on two different compositions of high phosphorous steels to study the microstructural evolution and ferrite grain refinement at various strain rates and deformation temperatures, i.e., 0.01-10 s{sup −1} and 750-1050 °C, respectively. Optical metallography has been employed to understand the physical processes that take place during hot deformation process. The results indicate that when these compositions of high phosphorous steels are worked at relatively low temperatures in the intercritical regions, a ferrite grain size of 5-7 µm is obtained. It is observed that the grain size decreases with an increase in strain rate and with the decrease in deformation temperature. Based on the values of stress exponent (n) obtained in the present work, dislocation creep is identified as the deformation mechanism. The activation energies for deformation of these two types of high phosphorous steels have been calculated. The effect of the alloying elements on the stress–strain curve, microstructure, and grain refinement has been discussed.

36 MATERIALS SCIENCE↗