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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 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Enhanced nucleation mechanism in ruthenium atomic layer deposition: Exploring surface termination and precursor ligand effects with RuCpEt(CO)2

Miniaturization of microelectronic devices necessitates atomic precision in manufacturing techniques, particularly in the deposition of thin films. Atomic layer deposition (ALD) is recognized for its precision in controlling film thickness and composition on intricate three-dimensional structures. This study focuses on the ALD nucleation and growth mechanisms of ruthenium (Ru), a metal that has significant future implications for microelectronics. Despite its advantages, the deposition of a high surface-free energy material like Ru on a low surface-free energy material such as an oxide often faces challenges of large nucleation delays and non-uniform growth. To address these challenges, we explored the effectiveness of organometallic surface pretreatments using trimethylaluminum (TMA) or diethylzinc (DEZ) to enhance Ru film nucleation and growth. Our study employed a less-studied Ru precursor, cyclopentadienylethyl(dicarbonyl)ruthenium [RuCpEt(CO)2], which demonstrated promising results in terms of reduced nucleation delay and increased film continuity. Ru ALD was performed on silicon substrates with native oxide, using RuCpEt(CO)2 and O2 as coreactants. Our findings reveal that surface pretreatment significantly improves nucleation density and film thickness within the initial 60 ALD cycles, achieving up to a 3.2-fold increase in Ru surface coverage compared to nonpretreated substrates. Supported by density functional theory calculations, we propose that the enhanced nucleation observed with RuCpEt(CO)2 compared to previously-studied Ru(Cp)2 is due to two key mechanisms: the facilitated removal of CO ligands during deposition, which enhances the reactivity of the precursor, and a hydrogen-abstraction reaction involving the ethyl ligand of RuCpEt(CO)2 and the metal-alkyl groups on the surface. This study not only advances our understanding of Ru ALD processes but also highlights the significant impact of precursor chemistry and surface treatments in optimizing ALD for advanced microelectronic applications.

Materials Science↗
DOE OSTI2023

Development of a Benchmark Eddy Flux Evapotranspiration Dataset for Evaluation of Satellite-Driven Evapotranspiration Models Over the CONUS

A large sample of ground-based evapotranspiration (ET) measurements made in the United States, primarily from eddy covariance systems, were post-processed to produce a benchmark ET dataset. The dataset was produced primarily to support the intercomparison and evaluation of the OpenET satellite-based remote sensing ET (RSET) models and could also be used to evaluate ET data from other models and approaches. OpenET is a web-based service that makes field-delineated and pixel-level ET estimates from well-established RSET models readily available to water managers, agricultural producers, and the public. The benchmark dataset is composed of flux and meteorological data from a variety of providers covering native vegetation and agricultural settings. Flux footprint predictions were developed for each station and included static flux footprints developed based on average wind direction and speed, as well as dynamic hourly footprints that were generated with a physically based model of upwind source area. The two footprint prediction methods were rigorously compared to evaluate their relative spatial coverage. Data from all sources were post-processed in a consistent and reproducible manner including data handling, gap-filling, temporal aggregation, and energy balance closure correction. The resulting dataset included 243,048 daily and 5,284 monthly ET values from 194 stations, with all data falling between 1995 and 2021. We assessed average daily energy imbalance using 172 flux sites with a total of 193,021 days of data, finding that overall turbulent fluxes were understated by about 12% on average relative to available energy. Multiple linear regression analyses indicated that daily average latent energy flux may be typically understated slightly more than sensible heat flux. This dataset was developed to provide a consistent reference to support evaluation of RSET data being developed for a wide range of applications related to water accounting and water resources management at field to watershed scales.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Growing grasses in unprofitable areas of US Midwest croplands could increase species richness

The US has large potential to grow perennial energy crops, but because these crops are rarely grown in current agricultural landscapes, it is unclear how biodiversity may be affected. Over time, as agriculture has increased, many grassland species have declined. In addition, not all agricultural land is profitable for growing annual crops. Unprofitable areas were responsible for a loss of approximately $110 million USD per year from 2013 to 2016. Based on this, we want to know how converting less-profitable portions of agricultural fields to switchgrass, a native prairie grass, would influence species occurrence. To address this question, we developed an alternative landscape in which clustered corn/soy acres with a low return on investment (ROI) were replaced with grassland. We also developed and validated species distribution models to predict changes in species occurrence for 28 avian species in Iowa in response to landscape management. Furthermore, we compared results for three different models: Random forest (RF), Stochastic gradient boosting (GBM), and Neural network (Nnet) and found that all models performed well and predicted similar species distribution. Predicted species richness increased by 3.66% (RF), 2.79% (GBM), and 7.51% (Nnet) when we simulated a change in management for ~3% of Iowa's low ROI corn/soybean areas to grassland. If harvested, these areas could generate approximately 7.6 million dry tons/year of switchgrass for bioenergy, thereby increasing farmers earnings. Unprofitable areas tended to occur along streams, which suggest that incorporating partially harvested riparian buffers can benefit avian biodiversity, while improving water quality and reducing unnecessary costs for farmers.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Empirical Evidence for the Potential Climate Benefits of Decarbonizing Light Vehicle Transport in the U.S. with Bioenergy from Purpose-Grown Biomass with and without BECCS

Climate mitigation scenarios limiting global temperature increases to 1.5 °C rely on decarbonizing vehicle transport with bioenergy production plus carbon capture and storage (BECCS), but climate impacts for producing different bioenergy feedstocks have not been directly compared experimentally or for ethanol vs electric light-duty vehicles. A field experiment at two Midwest U.S. sites on contrasting soils revealed that feedstock yields of seven potential bioenergy cropping systems varied substantially within sites but little between. Bioenergy produced per hectare reflected yields: miscanthus > poplar > switchgrass > native grasses ≈ maize stover (residue) > restored prairie ≈ early successional. Greenhouse gas emission intensities for ethanol vehicles ranged from 20 to -179 g CO 2 e MJ –1 : maize stover $\gg$ miscanthus ≈ switchgrass ≈ native grasses ≈ poplar > early successional ≥ restored prairie; direct climate benefits ranged from ~80% (stover) to 290% (restored prairie) reductions in CO 2 e compared to petroleum and were similar for electric vehicles. With carbon capture and storage (CCS), reductions in emission intensities ranged from 204% (stover) to 416% (restored prairie) for ethanol vehicles and from 329 to 558% for electric vehicles, declining 27 and 15%, respectively, once soil carbon equilibrates within several decades of establishment. Extrapolation based on expected U.S. transportation energy use suggests that, once CCS potential is maximized with CO 2 pipeline infrastructure, negative emissions from bioenergy with CCS for light-duty electric vehicles could capture >900 Tg CO 2 e year –1 in the U.S. In the future, as other renewable electricity sources become more important, electricity production from biomass would offset less fossil fuel electricity, and the advantage of electric over ethanol vehicles would decrease proportionately.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Sustaining On-going Risk Communication at the Riverton, Wyoming, Processing Site - 20310

An environmental risk assessment report has been completed to provide an updated assessment regarding current site conditions for the Riverton, Wyoming, Processing site. Argonne National Laboratory conducted the assessment in collaboration with the U.S Department of Energy (DOE) Office of Legacy Management (LM) and the Northern Arapaho Natural Resources Office (NANRO). The data quality objectives process conducted confirmed that data from plants growing on the Riverton site would be useful and would address an outstanding concern. Data available from site soil, groundwater, and surface water were also used in the assessment in conjunction with the new plant data. A plant survey was then conducted in 2018 to identify the plants at the Riverton site with known traditional Native American cultural uses for sampling and analysis. Laboratory analysis was conducted on the plant samples for the contaminants of concern. Samples were collected from plants growing on the groundwater plume area of the site, and the same was done for eight other areas not affected by the groundwater plume but still within the institutional control boundary. These eight areas served as reference areas for this study. This human health and ecological assessment update provide the quantitative risk information that was qualitatively addressed in a 1995 Risk Assessment Report on plants, livestock, and surface water exposures at the Riverton site [1]. The conditions at the Riverton site are protective of human health and the environment given the results of the update, in combination with past completed remedial action and ongoing monitoring activities and IC implementation. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

Effects of pH on potassium sulfite based alkali pretreatment of corn stover under mild conditions

Sulfite salt-based alkali pretreatment is increasingly recognized as an effective method for biomass pretreatment under mild temperature conditions. However, the effects of pH on the pretreatment process are not yet fully understood. In this study, the pretreatment of corn stover using potassium sulfite (KS) combined with aqueous ammonia (AA) at 80 °C was investigated within a pH range of 9–14. Results demonstrated that high pH environment established by combining KS with AA is critical for enhancing sulfonation modifications, effectively removing lignin, facilitating deacetylation, and significantly improving the total sugar yield. For example, when comparing KS alone at pH 9.7, AA alone at pH 13, and KS combined with AA at pH 13, the delignification rates were 13.82 %, 67.71 %, and 71.27 %, respectively; the deacetylation rates were 25.84 %, 81.19 %, and 82.54 %, respectively; and the total sugar yields were 24.85 %, 78.96 %, and 92.12 %, respectively. The X-ray photoelectron spectroscopy (XPS) results confirmed that sulfonation reactions occurred under low-temperature and high pH conditions, leading to enhanced delignification efficiency. Results also showed that the cellulase adsorption, water retention, and the enzymatic digestibility of the pretreated solids increased along with rising pH. Moreover, nuclear magnetic resonance (NMR) analysis revealed that KS-based alkali pretreatment retained more β-O-4 native bonds in the pretreated lignin-rich hydrolysate than alkali pretreatment alone did, providing promising opportunities for the subsequent upgrading of lignin into high-value products.

09 BIOMASS FUELS↗
DOE OSTI2022

Controlling Catalyst–Semiconductor Contacts: Interfacial Charge Separation in p-InP Photocathodes

Charge-carrier-selective interfaces between electrocatalyst particles and semiconductor light absorbers are critical for solar photochemistry but controlling their properties is challenging. Using thin films and nanoparticle arrays of Pt hydrogen-evolution catalysts on p-InP (a high-performance photocathode material), along with macroscopic and nanoscopic electrical and chemical analysis, we show how hydrogen alloying, the pinch-off effect for nanoscale contacts, and the formation of a native surface oxides all play different roles in creating charge-carrier-selective junctions. As a result, the new insights can be broadly applied to photocathodes, photoanodes, and overall water-splitting systems to control charge-carrier selectivity and improve performance.

14 SOLAR ENERGY↗
DOE OSTI2023

Bioexcitons by Design: How Do We Get There?

Biological pigment-protein complexes (PPCs) exhibit a remarkable ability to tune the optical properties of biological excitons (bioexcitons) through specific pigment-protein interactions. While such fine-tuning allows natural systems (e.g., photosynthetic proteins) to carry out their native functions with near-optimal performance, native function itself is often suboptimal for applications such as biofuel production or quantum technology development. Furthermore, this perspective offers a look at near-term prospects for the rational reoptimization of PPC bioexcitons for new functions using site-directed mutagenesis. The primary focus is on the "structure-spectrum" challenge of understanding the relationships between structural features and spectroscopic properties. While recent examples demonstrate that site-directed mutagenesis can be used to tune nearly all key bioexciton parameters (e.g., site energies, inter-pigment couplings, and electronic-vibrational interactions), critical challenges remain before we achieve truly rational design of bioexciton properties.

09 BIOMASS FUELS↗
DOE OSTI2023

Using Grover’s search protocol to select the best qubit pairs

This research represents a continuation of our investigation of the Rigetti quantum platform as part of the Quantum Leap for Fusion Energy Sciences project. We evaluate the performance of the new Aspen-11, Aspen-M-2, Aspen-M-3 quantum processing units (QPU) through the application of the Grover’s search algorithm and the validation of single gate fidelities. The performance of the new QPUs is compared to the older Aspen-7 device, and it is shown that qubit pair selection plays a key role in the optimization process. Additionally, we delve into the examination of coherent and decoherent errors associated with native gates. To optimize our approach, we have developed several relatively inexpensive hardware protocols aimed at facilitating the selection of the most suitable qubit pairs. These protocols involve running various circuits on the hardware and assessing the overall performance of the tested qubit pairs. Through these protocols, we have demonstrated that the quality of qubit pairs on a single chip can exhibit significant variations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Liquid Copper and Iron Production from Chalcopyrite, in the Absence of Oxygen

Clean energy infrastructure depends on chalcopyrite: the mineral that contains 70% of the world’s copper reserves, as well as a range of precious and critical metals. Smelting is the only commercially viable route to process chalcopyrite, where the oxygen-rich environment dictates the distribution of impurities and numerous upstream and downstream unit operations to manage noxious gases and by-products. However, unique opportunities to address urgent challenges faced by the copper industry arise by excluding oxygen and processing chalcopyrite in the native sulfide regime. Through electrochemical experiments and thermodynamic analysis, gaseous sulfur and electrochemical reduction in a molten sulfide electrolyte are shown to be effective levers to selectively extract the elements in chalcopyrite for the first time. We present a new process flow to supply the increasing demand for copper and byproduct metals using electricity and an inert anode, while decoupling metal production from fugitive gas emissions and oxidized by-products.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A Transient-Response methodology based on experiments and modeling for Cu-Redox Half-Cycle kinetic analysis on a Cu-SSZ-13 SCR catalyst

In this report the Standard SCR reaction catalyzed by Cu-SSZ-13 is a redox process consisting of a reduction half cycle (RHC) and an oxidation half cycle (OHC) that cycle the active Cu sites between the Cu(II) and Cu(I) states. In the current work, a transient-response methodology consisting of experimental transient response Cu-redox (TRCR) measurements and kinetic modeling was developed for detailed study of individual SCR Cu-redox half cycles. The TRCR protocol allows quantification of the reducible Cu density, Cu(II)-Cu(I) partitioning, relative native RHC and OHC rates, and limiting half cycle during SCR. The half-cycle kinetics are studied over a wide (170–450 °C) temperature, and in differential segments along the catalyst length using spatially resolved capillary inlet mass-spectrometry (SpaciMS). The protocol alone provides two independent measures indicating that OHC increases faster than RHC with temperature, and that at all but the lowest temperature SCR is RHC limited. Introducing the transient kinetic models allows half-cycle reaction pathways, orders and activation energies to be studied and determined; e.g., RHC involves surface and gas-phase NH 3 routes, and OHC with O 2 involves dimer formation. Application of the full methodology provides further confirmation and quantification of the protocol conclusions, and specifically the first measurements of RHC and OHC activation energies; specifically for parallel RHC surface and gas-phase routes, and experimentally obtained OHC activation energy vs. first-principle calculations in the literature. Beyond insights related to the degreened catalyst studied here, the methodology provides a broadly available approach for quantifying how aging processes selectively impact RHC and OHC.

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

Pacific Northwest National Laboratory Annual Site Environmental Report for Calendar Year 2020. Final Report

The U.S. Department of Energy requires that all its site facilities develop an annual site environmental report to comply with DOE Order 231.1B, Chg 1, and DOE Order 458.1, Admin Chg 4. This report provides a synopsis of calendar year 2020 information related to environmental management performance and compliance efforts at Pacific Northwest National Laboratory. It summarizes site compliance with federal, state, and local environmental laws, regulations, policies, directives, permits, and Orders, and provides environmental management performance benchmarks and their status to the public, regulatory agencies, community officials, Native American tribes, and public interest groups.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Enhanced Interfacial Stability of Si Anodes for Li-Ion Batteries via Surface SiO2 Coating

Silicon is a promising alloying anode for lithium-ion batteries owing to its high capacity and low cost. However, its use has been hampered by mechanical failure arising from the large volume change upon cycling and by an insufficiently stable solid-electrolyte interphase (SEI). SEI formation depends on the Si surface, which is often an oxide (SiO x ). In this study we compare three different Si surfaces using Si wafers: 1.3 nm native SiO x , 1.4 nm thermally grown SiO2, and a SiOx-free surface. The oxide-free surface showed the worst electrochemical performance, never exceeding 94% Coulombic efficiency (CE). Furthermore, it also exhibited the thickest SEI and the highest overpotential for lithiation, which correlated with uninhibited electrolyte reduction and the incorporation of P-F species into the SEI. The oxide-coated surfaces performed significantly better, demonstrating a CE above 99% beyond the second cycle, low overpotential for lithiation, and a thinner and more stable SEI. The oxides lower the onset potential for electrolyte reduction, and yield an SEI with fewer P-F species. However, it was found that the CE with the native oxide surface decays from the fifth cycle onwards and correlates with a resurgence of electrolyte reduction. A 1-2 nm thermal SiO 2 coating is optimum for achieving a stable SEI that minimizes side reactions and sustains efficient cycling.

25 ENERGY STORAGE↗
DOE OSTI2021

Covalent Functionalization of Nickel Phosphide Nanocrystals with Aryl-Diazonium Salts

Covalent functionalization of Ni 2 P nanocrystals was demonstrated using aryl-diazonium salts. Spontaneous adsorption of aryl functional groups was observed, with surface coverages ranging from 20 to 96% depending on the native reactivity of the salt as determined by the aryl substitution pattern. Increased coverage was possible for low reactivity species using a sacrificial reductant. Functionalization was confirmed using thermogravimetric analysis, Fourier transform infrared spectroscopy, and X-ray photoelectron spectroscopy. The structure and energetics of this nanocrystal electrocatalyst system, as a function of ligand coverage, were explored with density functional theory calculations. The Hammett parameter of the surface functional group was found to linearly correlate with the change in Ni and P core-electron binding energies and the nanocrystal's experimentally and computationally determined work function. The electrocatalytic activity and stability of the functionalized nanocrystals for hydrogen evolution were also improved when compared to the unfunctionalized material, but a simple trend based on electrostatics was not evident. Density functional theory was used to understand this discrepancy, revealing that H adsorption energies on the covalently functionalized Ni 2 P also do not follow the electrostatic trend and are predictive descriptors of the experimental results.

14 SOLAR ENERGY↗
DOE OSTI2021

Tuning of lattice oxygen reactivity and scaling relation to construct better oxygen evolution electrocatalyst

Developing efficient and low-cost electrocatalysts for oxygen evolution reaction is crucial in realizing practical energy systems for sustainable fuel production and energy storage from renewable energy sources. However, the inherent linear scaling relation for most catalytic materials imposes a theoretical overpotential ceiling, limiting the development of efficient electrocatalysts. Herein, using modeled Na x Mn 3 O 7 materials, we report an effective strategy to construct better oxygen evolution electrocatalyst through tuning both lattice oxygen reactivity and scaling relation via alkali metal ion mediation. Specifically, the number of Na + is linked with lattice oxygen reactivity, which is determined by the number of oxygen hole in oxygen lone-pair states formed by native Mn vacancies, governing the barrier symmetry between O–H bond cleavage and O–O bond formation. On the other hand, the presence of Na + could have specific noncovalent interaction with pendant oxygen in *OOH to overcome the limitation from linear scaling relation, reducing the overpotential ceiling. Combining in situ spectroscopy-based characterization with first-principles calculations, we demonstrate that an intermediate level of Na + mediation (NaMn 3 O 7 ) exhibits the optimum oxygen evolution activity. This work provides a new rational recipe to develop highly efficient catalyst towards water oxidation or other oxidative reactions through tuning lattice oxygen reactivity and scaling relation.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Pacific Northwest National Laboratory Annual Site Environmental Report for Calendar Year 2021 (Final Report)

The U.S. Department of Energy requires that all its site facilities develop an annual site environmental report to comply with DOE Order 231.1B Chg 1 and DOE Order 458.1 Admin Chg 4. This report provides a synopsis of calendar year 2021 information related to environmental management performance and compliance efforts at the Pacific Northwest National Laboratory. It summarizes site compliance with federal, state, and local environmental laws, regulations, policies, directives, permits, and Orders, and provides environmental management performance benchmarks and their status to the public, regulatory agencies, community officials, Native American tribes, and public interest groups.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

4-Clique network minor embedding for quantum annealers

Quantum annealing is a quantum algorithm for computing solutions to combinatorial optimization problems. This study proposes a method for minor embedding optimization problems onto sparse quantum annealing hardware graphs called 4-clique network minor embedding. This method is in contrast to the standard minor embedding technique of using a path of linearly connected qubits in order to represent a logical variable state. The 4-clique minor embedding is possible on Pegasus graph connectivity, which is the native hardware graph for some of the current D-Wave quantum annealers. The Pegasus hardware graph contains many cliques of size 4, making it possible to form a graph composed entirely of paths of connected 4-cliques on which a problem can be minor-embedded. The 4-clique chains come at the cost of additional qubit usage on the hardware graph, but they allow for stronger coupling within each chain, thereby increasing chain integrity, reducing chain breaks, and allow for greater usage of the available energy scale for programming logical problem coefficients on current quantum annealers. The 4-clique minor embedding technique is compared with the standard linear path minor embedding with experiments on two D-Wave quantum annealing processors with Pegasus hardware graphs. We show proof-of-concept experiments where the 4-clique minor embeddings can use weak chain strengths while successfully carrying out the computation of minimizing random all-to-all spin glass problem instances. Published by the American Physical Society 2024

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Bacterial α-diglucoside metabolism: perspectives and potential for biotechnology and biomedicine

In a competitive microbial environment nutrient acquisition is a major contributor to the survival of any individual bacterial species, and the ability to access uncommon energy sources can provide a fitness advantage. One set of soluble carbohydrates that have attracted increased attention for use in biotechnology and biomedicine are the α-diglucosides. Maltose is the most well studied member of this class, however the remaining four less common α-diglucosides (trehalose, kojibiose, nigerose, and isomaltose) are increasingly used in processed food and fermented beverages. The consumption of trehalose has recently been shown to be a contributing factor in gut microbiome disease as certain pathogens are using α-diglucosides to outcompete native gut flora. Kojibiose and nigerose have also been examined potential prebiotics and alternative sweeteners for a variety of foods. Compared to the study of maltose metabolism our understanding of the synthesis and degradation of uncommon α-diglucosides is lacking and several fundamental questions that remain unanswered, particularly in regards to the regulation of bacterial metabolism for α-diglucosides. Therefore this minireview attempts to provide a focused analysis of uncommon α-diglucoside metabolism in bacteria, and suggests some future directions for this research area that could potentially accelerate biotechnology and biomedicine developments.

59 BASIC BIOLOGICAL SCIENCES↗