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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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1,778 records · Page 59
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

First-principles DFT modeling of nitrobenzene adsorption on the Ag(111) surface at varying monolayer coverages

Here, the adsorption behavior of nitrobenzene on the Ag(111) surface as a function of coverage is investigated using density functional theory. Adsorption energies and optimized geometries are analyzed together with isolated intermolecular interaction calculations and electronic structure analysis, including Bader charge partitioning and projected density of states, to disentangle the roles of adsorbate–surface bonding and through-space adsorbate–adsorbate interactions. At low and intermediate coverages (θ = 1/9 and θ = 2/9), bidentate adsorption at top sites is favored due to strong adsorbate–surface interactions, with additional stabilization at θ = 2/9 arising from favorable intermolecular separations. At higher coverage (θ = 1/3), bidentate adsorption is destabilized by strong intermolecular repulsion, and monodentate adsorption becomes energetically preferred as rotational freedom allows more favorable intermolecular spacing. Charge density differences, Bader charge, and density of states analyses show that charge transfer from the Ag surface is localized primarily on the nitro group and increases with coverage and adsorption denticity, although this increase does not directly correlate with adsorption strength at high coverage due to competing intermolecular interactions. These results demonstrate that surface coverage can induce a transition in preferred adsorption denticity driven by intermolecular interactions, highlighting the importance of adsorbate packing in organic molecule adsorption at metal interfaces.

36 MATERIALS SCIENCE↗
DOE OSTI2026

A review of United States energy-only generator interconnection service policy and considerations for reform

Grid interconnection has emerged as a significant obstacle to the development of new electricity resources. There is growing interest in energy-only interconnection, which is an interconnection service option meant to allow the interconnection of new generators without ensuring their energy deliverability during all hours through the transmission system to customers. This approach potentially avoids upfront congestion-related transmission upgrades but could increase curtailment risk. Interest in energy-only interconnection is shaped by incomplete understanding of how interconnection policy functions in different jurisdictions, a knowledge gap that makes it difficult to determine how energy-only interconnection might be better used or re-designed. In this paper, we provide a regulatory review of energy-only interconnection in U.S. interconnection policy and practice, identifying jurisdictions in which rules are close to -or farther from-the theoretical concept of energy-only interconnection service. We find substantial jurisdictional differences in how energy-only interconnection is implemented, driven by differences in resource adequacy frameworks, real-time transmission operations, and state-level procurement practices. U.S. regulators have preferred local jurisdictional flexibility over federal prescription of interconnection study methods and procedures, which also contributes to differences among regions. Such findings raise fundamental questions about whether competition policies in electricity markets should extend beyond spot energy markets and into more prescriptive guidelines around interconnection rules and market entry. This paper sheds light on tensions that energy-only interconnection raises in allowing generators to access the transmission system on an as available basis and discusses how controlling thresholds for congestion-related network upgrades may be a barrier to electricity market entry.

Gorman, Will↗
DOE OSTI2025

Robust and tunable oxide nanoscrolls for solar-driven H 2 generation and storage

Hydrogen gas is a promising alternative to fossil fuels due to its high energy output and environmentally safe byproducts. Various morphologies of photocatalytic materials have been explored for high-efficiency H 2 production, for instance, quasi-1D nanoscroll structures that provide a larger surface-to-volume ratio. Recently, we predicted layer-by-layer formation of stable oxide nanoscrolls directly from dichalcogenide precursors, eliminating the need for costly formation of two-dimensional oxides for a roll-up synthesis of nanoscrolls. Here, in this study, we evaluate the suitability of those oxide nanoscroll materials—MoO 3 , WO 3 , PdO 2 , HfO 2 , and GeO 2 —for solar-driven photocatalytic H 2 production and storage. Using excited state theory coupled with Bethe–Salpeter equation simulations, we discern their electronic and optical properties as a function of interlayer scroll spacing and find them to be highly conducive for solar-driven photocatalysis. Additionally, using ab initio molecular dynamics simulations, we show that they are also suitable for H 2 storage as the nanoscrolls exhibit an effective trapping of hydrogen, even in the presence of defects and vacancies in the oxides. This work thus demonstrates the discovery of robust and tunable oxide nanoscrolls as materials for advancing solar-driven hydrogen technologies.

Chemical compounds↗
DOE OSTI2026

Tuning the Coordination Environment of Rh Single Atoms on Highly Dispersed Reducible Oxides for Enhanced Reverse Water-Gas Shift Performance

Controlling the dynamic mobility of catalyst surface active sites and their interactions with the surrounding environment is critical in generating active surfaces that directly influence the catalytic activity and selectivity. Here, we report a strategy for tailoring the dispersion and electronic environment of single atom Rh catalysts by decorating the alumina support with highly dispersed (HD) cerium and molybdenum oxides. The resulting catalysts exhibit markedly different behavior in the Reverse Water Gas Shift (RWGS) reaction. In particular, Rh/MoOx(HD)/Al2O3 maintains atomically dispersed Rh even at elevated temperatures (up to 400 °C), achieving CO selectivity of up to 100% and resists sintering via the formation of a newly developed structure featuring Rh single atoms embedded in MoOx clusters. In situ spectroscopy and microscopy analyses confirm the stabilization of Rh and the dynamic evolution of Rh–Mo coordination under reaction conditions. Our findings highlight the power of support modification in steering active site structure and activity, offering a pathway toward enhanced and tunable single atom catalysts for CO2 valorization.

CO selectivity↗
DOE OSTI2025

Large language model-driven database for thermoelectric materials

Thermoelectric materials have the ability to convert waste heat into electricity, offering a valuable solution for energy harvesting. However, their widespread use is hindered by low conversion efficiency, the reliance on expensive rare earth elements, and the environmental and regulatory concerns associated with lead-based materials. A fast and cost-effective way to identify highly efficient thermoelectric materials is through data-driven methods. These approaches rely on robust and comprehensive datasets to train models. Although there are several databases on thermoelectric materials, there is still a need to collect and integrate experimental data from peer-reviewed research articles to capture diverse compositions and properties of materials. Here, in this work, we developed a comprehensive database of 7,123 thermoelectric compounds, containing key information such as chemical composition, structural detail, seebeck coefficient, electrical and thermal conductivity, power factor, and figure of merit (ZT). We used the GPTArticleExtractor workflow, powered by large language models (LLM), to extract and curate data automatically from the scientific literature published in Elsevier journals. This process enabled the creation of a structured database that addresses the challenges of manual data collection. The open access database could stimulate data-driven research and advance thermoelectric material analysis and discovery.

Database↗
DOE OSTI2025

Electrochemical Behavior of Cerium at an Indium Tin-Doped Oxide Electrode in Acidic Media

The redox behavior and speciation of cerium at mesoporous thin films composed of nanoparticles of indium tin-doped oxide (nITO) electrodes were characterized in pH 4.8, 0.1 M acetate buffer and both 0.1 and 1 M HNO 3 using electrochemical techniques and X-ray photoelectron spectroscopy. Anodic deposition of ceria species from Ce(III) to the nITO electrode was achieved under all solvent conditions via spontaneous condensation of electrochemically generated ceric hydroxide species. In 1 M nitric acid, the rate of CeO 2 dissolution is on the same order as CeO 2 deposition, resulting in negligible amounts of CeO 2 electrodeposited at the nITO surface. The cathodic stripping of CeO 2 from the nITO substrate deposited in 0.1 M nitric acid or pH 4.8 acetate buffer follows a 2-step process where Ce(IV)-oxide is initially reduced to an unstable Ce(III)-oxide species that rapidly undergoes acid catalyzed dissolution to yield soluble Ce(III) (aq) . These findings provide a foundation for the pH and anodic potential controlled deposition of CeO 2 thin films to ITO substrates, which can aid in the development of materials composed of ceria. As a result, they can also be used to infer likely analogous actinide redox behavior and speciation at these electrodes.

Cerium↗
DOE OSTI2026

A multiscale packed-bed reactor model for sustainable ethylene production via chemical looping oxidative coupling of methane

The rising global warming concerns and shale gas discovery have prompted research in the direction of greenhouse gas (GHG), such as methane, reduction and conversion. Oxidative coupling of methane (OCM) offers a pathway to low carbon-intense valorization of methane while producing ethylene, a chemical regarded as central to the petrochemical industry. Even after decades of OCM discovery, researchers keep understanding the process and underlying chemical reactions in a pursuit to achieve industrial viability for OCM. Here, in general, OCM suffers from low C 2 selectivity, yield and reactor temperature runaways due to highly exothermic nature of its reactions. Computational Fluid Dynamics (CFD) tools help analyze spatial gradients within the reactor to deeply understand the diffusion of species, mass and heat transfer phenomena. Furthermore, challenges associated with scaling up such as hot spot formation and parametric sensitivity can be addressed without having to expend on costly experiments. The current paper presents a multiscale packed-bed reactor CFD model coupled with a chemical kinetic model for the chemical looping OCM. The CFD model includes two scales i.e., macroscale for catalyst bed and microscale for individual pellets. Moreover, a chemical kinetic model based on 10 gas-phase reactions is integrated with the CFD model. An additional surface reaction for the formation of gas-phase oxygen from catalyst surface is added to account for the absence of feed oxygen. The model is calibrated against experimental results. The calibrated model captures trends in CH 4 conversion, C 2 selectivity and C 2 yield within a ± 4.35 % range across a temperature range of 700-900 °C. Moreover, model fidelity is evaluated by varying key computational parameters such as mesh resolution and time step size. The model is also verified by varying the inlet methane concentration and the gas hourly space velocity (GHSV) and comparing the results with literature. A sensitivity analysis and scale-up of the current model is undergoing.

Chemical looping↗
DOE OSTI2026

Final Technical Report: Transport of Complex Mixtures in Ion-Containing Polymer Membranes

Permselective ion-containing membranes are an integral component for many applications from water treatment, fuel cells, and solar fuels devices where the selective transport of molecules and ions is desired. In solar fuels devices, ion-containing polymer membranes are responsible for permitting selective transport of ions between electrodes to maintain overall charge neutrality yet limit transport of reaction products produced at the electrodes. While the transport of single solutes through such membranes has been fairly well described, binary and multicomponent transport is poorly understood due to the myriad of interactions that occur in these systems (i.e. between co-permeants and between permeants and the membrane). Solar fuels devices are just one example of an application where understanding the transport of multiple simultaneous species is critically important to improving device performance as product crossover leads to reductions in overall device performance. The objectives of this research was to improve our understanding of the complex array of factors that influence transport behavior of multiple solutes within ion-containing polymer membranes. This experimental project addressed the lack of fundamental understanding of multicomponent transport behavior by synthesizing ion exchange membranes with varied incorporation of comonomers (ionic and neutral moieties) to investigate fundamental relationships between membrane structure, membrane physiochemical properties, and transport behavior of solutes and complex solute mixtures through dense, hydrated membranes.

25 ENERGY STORAGE↗
DOE OSTI2026

Nitrene generation and transfer for unnatural biosynthesis in living cells

Abstract Synthetic biology has enabled the production of natural and unnatural products from inexpensive sustainable feedstocks. Yet, the scope of available products has been limited largely to compounds accessible from nature’s chemical reactions. Evolved enzymes can catalyse reactions of unnatural substrates or reactions not found in nature but often require the addition of synthetic reagents to purified enzymes or to resting cells containing those enzymes. Here we show that chemical reactions of metabolic intermediates produced intracellularly in living cells can include intermolecular nitrene transfers. The biosynthesis of N -acetoxyanilines, in combination with the generation and transfer of N -aryl nitrene intermediates from them catalysed by a cytochrome P450, generates amino alcohols, diamines, diarylamines and aminoalkyl arenes from simple carbon feedstocks. These products—common substructures of pharmaceuticals and agrochemicals—are challenging to synthesize by standard organic chemistry and were produced from inexpensive, renewable feedstocks. Evolution of the enzymes in this pathway showed that titres can be increased by engineering and that the products can be synthesized with high enantioselectivity.

Donnell, Isaac↗
DOE OSTI2023

Overcoming the Entropy Penalty of Direct Air Capture for Efficient Gigatonne Removal of Carbon Dioxide

Atmospheric carbon poses an existential threat to civilization via global climate change. Hundreds of gigatonnes of carbon dioxide must be removed from earth’s atmosphere in the next three decades, necessitating a low-cost, energy-efficient process to extract low concentrations of carbon dioxide for conversion to a stable material permanently stored for thousands of years. In this work, the challenge of removing gigatonnes of CO 2 is described via the scale of effort and the thermodynamics of collecting and reducing this diffuse chemical, the accumulation of which imparts a substantial entropy penalty on any atmospheric carbon capture process. The methods of CO 2 reduction combined with upstream direct air capture (DAC) including absorption, membrane separation, and adsorption are compared with biomass torrefaction and permanent burial (BTB). A Monte Carlo model assesses the mass, energy, and economics of the full process of biomass torrefaction from biomass collection and transport to stable carbon burial to determine that 95% of scenarios could remove carbon for less than $200 per CO 2 -tonne-equivalent. Torrefied carbon is further discussed for its long-term stability and availability at the scale required to substantially mitigate the threat of climate change.

biomass↗
DOE OSTI2026

Passive Confirmation of the Presence Of High-Explosive Material Via Neutron Transmission Spectroscopy

The goal of this project was to explore a novel approach for identifying presence and potential types of high explosives (HE) in treaty-controlled items with passive neutron sources by using passive neutron transmission spectroscopy. We predominantly look to measure relative elemental abundance of Carbon, Hydrogen, Oxygen, and Nitrogen (CHON) since most relevant materials are certain mix of these elements, as shown in Table 1. Previously, most studies exploring potential identification of CHON elemental content of targets in the vicinity of passive neutron source were focused solely on gamma spectroscopy using high resolution gamma detectors. Using neutron transmission spectroscopy with pulse-shape discrimination (PSD) capable organic scintillators is not only a novel idea in of itself, but arguably necessary for accurate identification of the CHON elemental content of an interrogated target. While high resolution gamma spectroscopy in principle can determine a presence of hydrogen and nitrogen, it is effectively blind to a quantitatively measuring areal densities of C, O. The initially proposed approach, described in detail in the project proposal, was to leverage previous Monte Carlo study on neutron transmission spectroscopy using slab shaped target interrogated with well-collimated (“pencil”) neutron beam. In this study, a simulated test CO 2 target was interrogated by a pencil neutron beam and transmitted neutron spectra were measured using PSD capable organic scintillator using MLEM based unfolding technique. To establish relative elemental content of carbon and oxygen, the unfolded neutron spectrum was fit with a parametrized combination of their respective elemental spectral templates. The individual spectral template was calculated by convoluting ENDF neutron crosssection with the known resolution of the PSD detector used in the study. This approach in the studied configuration successfully quantitatively established relative elemental composition of carbon and oxygen.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2026

A Unified Scaling Framework for Comparative Analysis of Major Electrical Machine Topologies

This paper presents a unified framework for comparing major electrical machine topologies under identical output and thermal constraints, with emphasis on supply-chain-aware selection among rare-earth-intensive, reduced-rare-earth, and rare-earth-free solutions. Using power factor and air-gap flux density as the principal descriptors, the framework links topology choice to relative size, copper demand, magnet dependence, cost sensitivity, and inertia. To support robust early-stage screening, the deterministic scaling model is combined with uncertainty representation, Monte Carlo scenario propagation, and hesitationaware ranking. The results show that rare-earth-rich machines remain compact and dense, whereas reduced-rare-earth and rare-earth-free alternatives become more attractive under specific material-risk and cost scenarios.

Kumar, Praveen [ORNL] (ORCID:0000000291877857)↗
DOE OSTI2026

Queued Up: 2026 Edition, Characteristics of Power Plants Seeking Transmission Interconnection As of the End of 2025 [Slides]

Electric transmission system operators (ISOs, RTOs, or utilities) require proposed power plants seeking to connect to the transmission grid to undergo a series of impact studies before they can be built. This process establishes what new transmission equipment or upgrades may be needed before a project can connect to the system and assigns the costs of that equipment. The lists of projects in this process are known as “interconnection queues”. In collaboration with https://www.interconnection.fyi. Berkeley Lab compiled, aggregated, and cleaned interconnection queue data from >50 transmission grid operators (7 ISO/RTOs and 50 non-ISO balancing areas), which collectively represent ~98% of currently installed U.S. electric generating capacity.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2026

Development of a Framework and Methodology for an Advanced Reactor Materials Environmental Effects Design Guide

Advanced non-light-water reactor components may operate at elevated temperature while experiencing cyclic loading, significant neutron irradiation, and exposure to reactor coolant. ASME Boiler and Pressure Vessel Code, Section III, Division 5, provides design rules for elevated-temperature service but does not include specific procedures to account for environmental effects on material properties. This report develops an initial framework and methodology for an Environmental Effects Design Guide (EEDG) focused on neutron irradiation; coolant-environment effects are reserved for future work. The proposed approach treats irradiation as a property-based overlay on the existing Division 5 design process, with two routes: a sparse-data route applying two reduction factors — FCR on creep-rupture strength and FF on fatigue life — for the creep-fatigue evaluations that typically control the design of advanced high-temperature reactor components, and a fuller framework developing the property-to-rule chain across the four Division 5 checks (primary load, strain limits and ratcheting, creep-fatigue, and buckling), together with swelling and weldments as scope items. Both routes are scoped by an in-pile qualification that restricts the use of post-irradiation-examination-derived properties in regimes where an in-pile mechanism could control the design outcome. Illustrative outputs derived on a compiled annealed Type 316 database — FCR ≈ 0.78–0.86 and FF ≈ 0.4 — demonstrate the calculation method within that specific dataset. The framework is an initial, testable design-rule concept; it identifies a practical path for preliminary design evaluations under sparse data and the material data and testing needed to develop the framework further.

Barua, Bipul (ORCID:0000000247184113)↗
DOE OSTI2024

A comparison of compact, presumably young with extended, evolved radio active galactic nuclei

Context.The triggering and evolution of active galactic nuclei (AGNs) and the interaction of the AGN with its host galaxy is an important topic in extragalactic astrophysics. Radio sources with peaked spectra (peaked spectrum sources, PSS) and compact symmetric objects (CSO) are powerful, compact, and presumably young AGNs and therefore particularly suitable to study aspects of the AGN-host connection. Aims.We use a statistical approach to investigate properties of a PSS-CSO sample that are related to host galaxies and could potentially shed light on the link between host galaxies and AGNs. The main goal is to compare the PSS-CSO sample with a matching comparison sample of extended sources (ECS) to see if the two have significant differences. Methods.We analysed composite spectra, diagnostic line diagrams, multi-band spectral energy distributions (MBSEDs), star formation (SF) indicators, morphologies, and cluster environments for a sample of 121 PSSs and CSOs for which spectra are available from the Sloan Digital Sky Survey (SDSS). The statistical results were compared with those of the ECS sample, where we generally considered the two subsamples of quasi-stellar objects (QSOs) and radio galaxies separately. The analysis is based on a large set of archival data in the spectral range from the ultraviolet to mid-infrared. Results.We find significant differences between the PSS-CSO and the ECS sample. In particular, we find that the ECS sample has a higher proportion of passive galaxies with a lower star formation activity. This applies to both sub-samples (QSOs or radio galaxies) as well as to the entire sample. The star formation rates of the PSS-CSO host galaxies with available data are typically in the range ∼0 to 5 ℳ ⊙ yr −1 , and the stellar masses are in the range 3 × 10 11 to 10 12 ℳ ⊙ . Secondly, in agreement with previous results, we find a remarkably high proportion of PSS-CSO host galaxies with merger signatures. The merger fraction of the PSS-CSO sample is 0.61 ± 0.07, which is significantly higher than that of the comparison sample (0.15 ± 0.06). We suggest that this difference can be explained by assuming that the majority of the PSSs and CSOs cannot evolve to extended radio sources and are therefore not represented in our comparison sample.

Astronomy & Astrophysics↗
DOE OSTI2026

Photovoltage behaviour of p-Sb 2 S 3 photocathodes for hydrogen evolution: effect of n-In 2 S 3 passivation layers

The 1.76 eV band gap of antimony(iii) sulphide (Sb 2 S 3 ) makes this semiconductor material a promising light absorber for photoelectrochemical water splitting, but scalable fabrication approaches to efficient devices are still lacking. Here we show that compact Sb 2 S 3 films on FTO can be obtained by electrochemical growth from aqueous colloidal sulphur and antimony trichloride solutions, followed by mild annealing. These films can be converted into hydrogen evolution photocathodes after coating with In 2 S 3 passivation layers and the addition of Pt proton reduction co-catalysts. For the first time, vibrating Kelvin probe surface photovoltage (VKP-SPV) spectroscopy is used to observe the carrier dynamics in such photoelectrodes. While the bare Sb 2 S 3 films suffer from high surface recombination rates and poor electron extraction, the In 2 S 3 overlayer is found to raise the photovoltage and cathodic photocurrent density, due to passivation of surface defects and formation of a p–n heterojunction. In thick In 2 S 3 films, these benefits are offset by shading and slow electron transfer. Also, we find that O 2 strongly affects the band bending in the Sb 2 S 3 –air and In 2 S 3 –air junctions and their photovoltage. The optimised devices evolve H 2 at 77.5% Faradaic efficiency and with 0.084% applied bias photon-to-current efficiency (ABPE) at 0.12 V vs. RHE. The low ABPE value is attributed to Sb 2 S 3 sub-bandgap defects visible in SPV spectra, the random orientation of Sb 2 S 3 crystallites in the films, which inhibits charge transport, the absence of crystal facets of Sb 2 S 3 , and a detrimental Schottky junction at the FTO|Sb 2 S 3 interface.

de Araújo, Moisés A. [University of California, Da↗
DOE OSTI2026

Breaking the Energy Barrier of Heavy Metal Ion Diffusion in Micropores with Mesoporous 3D Graphene for Fast and Efficient Cu2+ Removal

Efficient removal of heavy metals from water critically depends not only on adsorption capacity but also on ion diffusion kinetics and the associated energy barriers. In conventional carbon adsorbents, severe diffusion confinement within micropores restricts ion transport, resulting in sluggish adsorption kinetics and large apparent activation energies despite high specific surface areas. Here, we demonstrate that this fundamental limitation is overcome by engineering meso/macroporous architectures in the 3D graphene materials synthesized via our discovered alkali-metal reactions with\\\\r\\\\n2\\\\r\\\\nCO. The unique 3D graphene materials possess defect-rich graphene frameworks with interconnected meso/macroporous networks, exhibiting simultaneously high surface area and greatly enhanced meso/macropore volume that enable efficient access to adsorption sites. As a result, the Cu2+ adsorption on 3D graphene proceeds with very low activation energies (4.98 kJ mol–1), which is almost 4 times smaller than on activated carbon (23.1 kJ mol–1). This finding offers a promising platform for efficient and sustainable water purification.

25 ENERGY STORAGE↗
DOE OSTI2026

Carbon source–driven metabolic and regulatory remodeling defines phenomic states in Lipomyces starkeyi

Lipomyces is a genus of oleaginous yeasts with potential for contributing to reliable biomanufacturing supply chains. However, progress in advanced strain designs and engineering efforts are still constrained by a lack of understanding of the underlying molecular drivers of Lipomyces phenotypes. To address this gap, we collected a suite of multi-omic data to dissect how carbon source availability reshapes the metabolic network, lipid allocation, and regulatory architecture of Lipomyces starkeyi. We observed that glucose promotes biosynthetic and proliferative processes supported by abundant energy and carbon intermediates, xylose enhances redox-balancing mechanisms centered on the pentose phosphate pathway, and glycerol activates respiratory metabolism, ß-oxidation, and the glyoxylate cycle. Lipid species distributions remained consistent in both nitrogen replete and depleted conditions across the carbon sources, indicating robust production mechanisms. Regulatory protein identification and network analysis revealed glycerol-driven respiratory growth favors regulatory programs integrating stress tolerance, redox balance, and lipid-associated metabolism, whereas xylose growth activates compensatory transcriptional responses aimed at maintaining mitochondrial function. Nitrogen limitation modulates the strength of these responses but does not fundamentally alter their direction, reinforcing carbon source as the dominant driver of regulatory architecture. Taken together, this data enhances the understanding of Lipomyces molecular rearrangements and provides a foundation for further development of predictive phenotypic tools in this genus.

Biotechnology↗