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DOE OSTI2026

Assessing metal nitrides and metal carbides as supports for thermally stable single-atom catalysts

Single-atom catalysts supported on metal oxides have been demonstrated to exhibit exceptional activity while also maintaining single-atom stability. However, alternative supports such as metal nitrides and carbides have received far less attention. Herein, we use density functional theory to systematically investigate the relative thermal stability of single-atom catalysts over a host of transition metal nitride and carbide supports. By considering the binding and dimerization energies of isolated transition metal atoms across various surface facets, we identify transition metal/support pairs that show the most promise for high-density single-atom catalysts. We find that transition metal atoms can be stabilized on both defect sites and pristine surfaces over transition metal nitrides and carbides. Furthermore, we identify promising metal/support pairings that may be suitable for achieving both stable and high-density single-atom catalysts. Furthermore, these results provide valuable insights to guide synthesis efforts towards achieving stable single-atom transition metal catalysts.

Density functional theory↗

DOE OSTI2018

Health co-benefits from air pollution and mitigation costs of the Paris Agreement: a modelling study

While the co-benefits from addressing both climate change and air pollution related problems have been clearly recognized, there is not much evidence comparing the mitigation costs and economic benefits of air pollution reduction for alternative scenarios to reduce greenhouse gases. This study analyses the extent to which the health co-benefits would compensate the mitigation cost of achieving the targets of Paris Agreement (2ºC and 1·5ºC) under different scenarios where the emissions abatement effort is shared between countries according to three established equity criteria.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Reply to: “Pitfalls in identifying active catalyst species”

In Pereira-Hernández et al., we reported the influence of the high-temperature vapor-phase synthesis method (also called atom trapping, or AT) on the activity for CO oxidation of a Pt/CeO 2 catalyst, compared to a conventional synthesis method (strong electrostatic adsorption, or SEA). The findings suggest that the AT method leads to increased activity compared to the SEA method, and this is related to improved redox properties of the support at low temperature. Recently, Ren and Chen questioned the interpretation of the results and suggested alternative explanations for the findings. However, as addressed in this paper, we are firmly of the opinion that the original analysis, results, and conclusions provided in Pereira-Hernández et al. are valid and accurately explain the phenomena observed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2014

Strong electroluminescence from SiO{sub 2}-Tb{sub 2}O{sub 3}-Al{sub 2}O{sub 3} mixed layers fabricated by atomic layer deposition

We report on the bright green electroluminescence (EL) with power efficiencies up to 0.15% of SiO{sub 2}-Tb{sub 2}O{sub 3}-mixed layers fabricated by atomic layer deposition and partly co-doped with Al{sub 2}O{sub 3}. The electrical, EL, and breakdown behavior is investigated as a function of the Tb and the Al concentration. Special attention has been paid to the beneficial role of Al{sub 2}O{sub 3} co-doping which improves important device parameters. In detail, it increases the maximum EL power efficiency and EL decay time, it nearly doubles the fraction of excitable Tb{sup 3+} ions, it shifts the region of high EL power efficiencies to higher injection currents, and it reduces the EL quenching over the device lifetime by an approximate factor of two. It is assumed that the presence of Al{sub 2}O{sub 3} interferes the formation of Tb clusters and related defects. Therefore, the system SiO{sub 2}-Tb{sub 2}O{sub 3}-Al{sub 2}O{sub 3} represents a promising alternative for integrated, Si-based light emitters.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2016

Communication: Control of chemical reactions using electric field gradients

We examine theoretically a new idea for spatial and temporal control of chemical reactions. When chemical reactions take place in a mixture of solvents, an external electric field can alter the local mixture composition, thereby accelerating or decelerating the rate of reaction. The spatial distribution of electric field strength can be non-trivial and depends on the arrangement of the electrodes producing it. In the absence of electric field, the mixture is homogeneous and the reaction takes place uniformly in the reactor volume. When an electric field is applied, the solvents separate and the reactants are concentrated in the same phase or separate to different phases, depending on their relative miscibility in the solvents, and this can have a large effect on the kinetics of the reaction. This method could provide an alternative way to control runaway reactions and to increase the reaction rate without using catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Evaluation of a concerted vs. sequential oxygen activation mechanism in α-ketoglutarate–dependent nonheme ferrous enzymes

Determining the requirements for efficient oxygen (O 2 ) activation is key to understanding how enzymes maintain efficacy and mitigate unproductive, often detrimental reactivity. For the α-ketoglutarate (αKG)–dependent nonheme iron enzymes, both a concerted mechanism (both cofactor and substrate binding prior to reaction with O 2 ) and a sequential mechanism (cofactor binding and reaction with O 2 precede substrate binding) have been proposed. Deacetoxycephalosporin C synthase (DAOCS) is an αKG-dependent nonheme iron enzyme for which both of these mechanisms have been invoked to generate an intermediate that catalyzes oxidative ring expansion of penicillin substrates in cephalosporin biosynthesis. Interestingly, spectroscopy shows that, in contrast to other αKG-dependent enzymes (which are six coordinate when only αKG is bound to the Fe II ), αKG binding to Fe II -DAOCS results in ~45% five-coordinate sites that selectively react with O 2 relative to the remaining six-coordinate sites. However, this reaction produces an Fe III species that does not catalyze productive ring expansion. Alternatively, simultaneous αKG and substrate binding to Fe II -DAOCS produces five-coordinate sites that rapidly react with O 2 to form an Fe IV =O intermediate that then reacts with substrate to produce cephalosporin product. These results demonstrate that the concerted mechanism is operative in DAOCS and by extension, other nonheme iron enzymes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Semi-analytical covariance matrices for two-point correlation function for DESI 2024 data

We present an optimized way of producing the fast semi-analytical covariance matrices for the Legendre moments of the two-point correlation function, taking into account survey geometry and mimicking the non-Gaussian effects. We validate the approach on simulated (mock) catalogs for different galaxy types, representative of the Dark Energy Spectroscopic Instrument (DESI) Data Release 1, used in 2024 analyses. We find only a few percent differences between the mock sample covariance matrix and our results, which can be expected given the approximate nature of the mocks, although we do identify discrepancies between the shot-noise properties of the DESI fiber assignment algorithm and the faster approximation (emulator) used in the mocks. Importantly, we find a close agreement (≤ 8% relative differences) in the projected errorbars for distance scale parameters for the baryon acoustic oscillation measurements. This confirms our method as an attractive alternative to simulation-based covariance matrices, especially for non-standard models or galaxy sample selections, making it particularly relevant to the broad current and future analyses of DESI data.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

The Lyman- α forest from LBGs: First 3D correlation measurement with DESI and prospects for cosmology

The Lyman-α (Lyα) forest is a key tracer of large-scale structure at redshifts z > 2, traditionally studied using the spectra of luminous but relatively rare quasars. In this work, we explore the viability of using the fainter yet significantly more abundant Lyman Break Galaxies (LBGs) as alternative background sources for Lyα forest studies. We analyze 4,151 Lyα forest skewers extracted from LBG spectra obtained in the DESI pilot surveys conducted in the COSMOS and XMM-LSS fields. From this dataset, we present the first measurement of the Lyα forest auto-correlation function derived exclusively from LBG spectra, probing comoving separations up to 48 h -1 Mpc at an effective redshift of z eff = 2.70. The measured LBG Lyα forest auto-correlation is consistent with that derived from DESI DR2 quasar Lyα forest spectra at a comparable redshift, validating the use of LBGs as reliable background sources for Lyα forest analyses. In addition, we measure the cross-correlation between the LBG Lyα forest and the positions of 13,362 galaxies, demonstrating that this observable serves as a sensitive diagnostic for assessing the precision and accuracy of galaxy redshift estimates, and for identifying and correcting systematic offsets. Finally, using both synthetic LBG spectra and Fisher matrix forecasts, we show that a future wide-area survey covering ∼5,000 deg 2 , targeting 1,000 LBGs per square degree at signal-to-noise levels comparable to our sample, could enable LBG-based Lyα forest baryon acoustic oscillation (BAO) measurements with expected uncertainties of σ α ISO = 0.4% (isotropic) and σ α AP = 1.3% (Alcock-Paczynski). This performance is further enhanced when combining the BAO analysis with a Lyα forest Full Shape (FS) approach, yielding a predicted uncertainty of σ α ISO FS = 0.6%. These results open a new avenue for precision cosmology at high redshift using the Lyα forest in dense LBG samples.

Lyman alpha forest↗

DOE OSTI2025

Gluon Sivers function from forward exclusive χ c 1 photoproduction on unpolarized protons

Exclusive production of a χ c 1 axial vector quarkonia in photon-proton scattering at high energies requires a C -odd t -channel exchange. In the limit of vanishing momentum transfer this occurs either via the exchange of a photon, the Primakoff process, where the spin of the proton does not change. For axial-vector meson production, as a consequence of the Landau-Yang theorem, the Primakoff cross section is finite as t → 0 . Alternatively, a C -odd spin dependent Odderon can be exchanged, which involves a spin flip of the proton. The resulting cross section is related to the square of the collinear trigluon correlator or the k ⊥ -moment of the gluon Sivers function. Using two models for the gluon Sivers function from the literature we compute the ratio of Sivers to Primakoff cross sections and the angular coefficient λ θ governing the angular distribution of the χ c 1 → J / ψ + γ decay as functions of x . We point out that these observables constrain the magnitude of the gluon Sivers function at small x which could be accessed in electron-proton scattering and ultraperipheral proton-proton and nucleus-proton collisions. Published by the American Physical Society 2025

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2017

Berkeley Screen: a set of 96 solutions for general macromolecular crystallization

Using statistical analysis of the Biological Macromolecular Crystallization Database, combined with previous knowledge about crystallization reagents, a crystallization screen called the Berkeley Screen has been created. Correlating crystallization conditions and high-resolution protein structures, it is possible to better understand the influence that a particular solution has on protein crystal formation. Ions and small molecules such as buffers and precipitants used in crystallization experiments were identified in electron density maps, highlighting the role of these chemicals in protein crystal packing. The Berkeley Screen has been extensively used to crystallize target proteins from the Joint BioEnergy Institute and the Collaborative Crystallography program at the Berkeley Center for Structural Biology, contributing to several Protein Data Bank entries and related publications. The Berkeley Screen provides the crystallographic community with an efficient set of solutions for general macromolecular crystallization trials, offering a valuable alternative to the existing commercially available screens. The Berkeley Screen provides an efficient set of solutions for general macromolecular crystallization trials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Algorithms in Diffraction Profile Analysis

This chapter introduces several approaches to crystallographic structure refinement from diffraction profile data including the Rietveld method, global optimization methods, and Bayesian modeling. First, the Rietveld method and related nonlinear least squares approaches to analyzing diffraction profiles are briefly discussed. We then review the most common algorithms within global optimization as alternative methods of structure solution: grid search, simulated annealing, and genetic algorithms. As the Rietveld method is the standard tool for analyzing diffraction profile data, we catalogue its challenges and limitations. A Bayesian approach to diffraction profile analysis is presented as an alternative, along with several sampling algorithms including Gibbs sampling, variants of Metropolis sampling, Hamiltonian Monte Carlo, and approximate Bayesian computing. These sampling algorithms are applied to the fitting of a neutron diffraction profile from a National Institute of Standards and Technology silicon standard reference material, and their results are compared.

Singh, Susheela↗

DOE OSTI2017

Design of Faraday cup ion detectors built by thin film deposition

Thin film Faraday cup detectors can provide measurements of fast ion loss from magnetically confined fusion plasmas. These multilayer detectors can resolve the energy distribution of the lost ions in addition to giving the total loss rate. Prior detectors were assembled from discrete foils and insulating sheets. Outlined here is a design methodology for creating detectors using thin film deposition that are suited to particular scientific goals. The intention is to use detectors created by this method on JET and NSTX-U. The detectors will consist of alternating layers of aluminum and silicon dioxide, with layer thicknesses chosen to isolate energies of interest. Thin film deposition offers the advantage of relatively simple and more mechanically robust construction compared to other methods, as well as allowing precise control of film thickness. Furthermore, this depositional fabrication technique places the layers in intimate thermal contact, providing for three-dimensional conduction and dissipation of the ion-produced heating in the layers, rather than the essentially two-dimensional heat conduction in the discrete foil stack implementation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2018

Transcriptome Analysis of Four Arabidopsis thaliana Mediator Tail Mutants Reveals Overlapping and Unique Functions in Gene Regulation

The Mediator complex is a central component of transcriptional regulation in Eukaryotes. The complex is structurally divided into four modules known as the head, middle, tail and kinase modules, and in Arabidopsis thaliana , comprises 28-34 subunits. Here, we explore the functions of four Arabidopsis Medi-ator tail subunits, MED2, MED5a/b, MED16, and MED23, by comparing the impact of mutations in each on the Arabidopsis transcriptome. We find that these subunits affect both unique and overlapping sets of genes, providing insight into the functional and structural relationships between them. The mutants pri-marily exhibit changes in the expression of genes related to biotic and abiotic stress. We find evidence for a tissue specific role for MED23, as well as in the production of alternative transcripts. Together, our data help disentangle the individual contributions of these MED subunits to global gene expression and suggest new avenues for future research into their functions.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2020

Superfluids as higher-form anomalies

We recast superfluid hydrodynamics as the hydrodynamic theory of a system with an emergent anomalous higher-form symmetry. The higher-form charge counts the winding planes of the superfluid - its constitutive relation replaces the Josephson relation of conventional superfluid hydrodynamics. This formulation puts all hydrodynamic equations on equal footing. The anomalous Ward identity can be used as an alternative starting point to prove the existence of a Goldstone boson, without reference to spontaneous symmetry breaking. This provides an alternative characterization of Landau phase transitions in terms of higher-form symmetries and their anomalies instead of how the symmetries are realized. This treatment is more general and, in particular, includes the case of BKT transitions. As an application of this formalism we construct the hydrodynamic theories of conventional (0-form) and 1-form superfluids.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2015

Vehicle Lightweighting: 40% and 45% Weight Savings Analysis: Technical Cost Modeling for Vehicle Lightweighting

The U.S. Department of Energy’s Vehicle Technologies Office, Materials area commissioned a study to model and assess manufacturing economics of alternative design and production strategies for a series of lightweight vehicle concepts. The strategic targets were a 40% and a 45% mass reduction relative to a standard North American midsize passenger sedan at an effective cost of $3.42 per pound (lb) saved. The baseline vehicle was an average of several available vehicles in this class. Mass and cost breakdowns from several sources were used, including original equipment manufacturers’ (OEMs’) input through U.S. Department of Energy’s Vehicle Technologies Office programs and public presentations, A2Mac1 LLC’s teardown information, Lotus Engineering Limited and FEV, Inc. breakdowns in their respective lightweighting studies, and IBIS Associates, Inc.’s decades of experience in automotive lightweighting and materials substitution analyses. Information on lightweighting strategies in this analysis came from these same sources and the ongoing U.S. Department of Energy-funded Vehma International of America, Inc. /Ford Motor Company Multi-Material Lightweight Prototype Vehicle Demonstration Project, the Aluminum Association Transportation Group, and many United States Council for Automotive Research’s/United States Automotive Materials Partnership LLC lightweight materials programs.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2020

Process Model Development and Experimental Investigation for Spent Fuel Disposal in Crystalline Rocks: FY20 Report.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2018

Evaluation of Spent Fuel Disposition in Crystalline Rocks: FY18 Progress Report

The U.S. Department of Energy Office of Spent Fuel Waste Disposition (SFWD) established in fiscal year 2010 (FY10) the Spent Fuel Waste Science & Technology (SFWST) Program (formerly the Used Fuel Disposition Campaign - UFDC) program to conduct the research and development (R&D) activities related to storage, transportation and disposal of used nuclear fuel and high level nuclear waste. The Mission of the SFWST is: To identify alternatives and conduct scientific research and technology development to enable storage, transportation and disposal of used nuclear fuel and wastes generated by existing and future nuclear fuel cycles. The work package of Crystalline Disposal R&D directly supports the following SFWST objectives: Develop a fundamental understanding of disposal system performance in a range of environments for potential wastes that could arise from future nuclear fuel cycle alternatives through theory, simulation, testing, and experimentation. ; Develop a computational modeling capability for the performance of storage and disposal options for a range of fuel cycle alternatives, evolving from generic models to more robust models of performance assessment. The objective of the Crystalline Disposal R&D control account is to advance our understanding of long-term disposal of used fuel in crystalline rocks and to develop necessary experimental and computational capabilities to evaluate various disposal concepts in such media. Significant progress has been made in FY18 in both experimental and modeling arenas in evaluation of used fuel disposal in crystalline rocks, especially in model demonstration using field data. The work covers a wide range of research topics identified in the R&D plan. The major accomplishments are summarized.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2023

Energetic considerations for engineering novel biochemistries in photosynthetic organisms

Humans have been harnessing biology to make valuable compounds for generations. From beer and biofuels to pharmaceuticals, biology provides an efficient alternative to industrial processes. With the continuing advancement of molecular tools to genetically modify organisms, biotechnology is poised to solve urgent global problems related to environment, increasing population, and public health. However, the light dependent reactions of photosynthesis are constrained to produce a fixed stoichiometry of ATP and reducing equivalents that may not match the newly introduced synthetic metabolism, leading to inefficiency or damage. While photosynthetic organisms have evolved several ways to modify the ATP/NADPH output from their thylakoid electron transport chain, it is unknown if the native energy balancing mechanisms grant enough flexibility to match the demands of the synthetic metabolism. In this review we discuss the role of photosynthesis in the biotech industry, and the energetic considerations of using photosynthesis to power synthetic biology.

59 BASIC BIOLOGICAL SCIENCES↗