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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Stable Water Isotope Data for the East River Watershed, Colorado (2014-2025)

The stable water isotope data for the East River Watershed, Colorado, consists of delta2H (hydrogen) and delta18O (oxygen) values from samples collected at multiple, long-term monitoring sites including streams, groundwater wells, springs, and a precipitation collector used to establish a local meteoric water line (LMWL) for the watershed. These locations represent important and/or unique end-member locations for which stable isotope values can be diagnostic of the connection between precipitation inputs as snow and rain and riverine export. Such locations include drainages underline entirely or largely by shale bedrock, land covered dominated by conifers, aspens, or meadows, and drainages impacted by historic mining activity and the presence of naturally mineralized rock. Developing a long-term record of water isotope values from a diversity of environments is a critical component of quantifying the impacts of both climate change and discrete climate perturbations, such as drought, forest mortality, and wildfire, on water export. Such data may be combined with stream gaging stations co-located at each surface water monitoring site to relate seasonal variations in water export to their stable isotopic signature. Data for liquid water delta2H and delta18O values are reported in units of parts per thousand (per-mil; ‰). This data package contains (1) a zip file (isotope_data_2014-2025.zip) containing a total of 95 files: 96 data files of isotope data from across the Lawrence Berkeley National Laboratory (LBNL) Watershed Function Scientific Focus Area (SFA) which is reported in .csv files per location and a locations.csv (1 file) with latitude and longitude for each location; (2) a file-level metadata (v6_20260901_flmd.csv) file that lists each file contained in the dataset with associated metadata; and (3) a data dictionary (v6_20260901_dd.csv) file that contains terms/column_headers used throughout the files along with a definition, units, and data type. Missing values within the anion data files are noted as either "-9999" or "0.0" for not detectable (N.D.) data. There are a total of 43 locations containing isotope data. Update on 2022-06-10: versioned updates to this dataset was made along with these changes: (1) updated isotope data for all locations up to 2021-12-31 and (2) the addition of the file-level metadata (flmd.csv) and data dictionary (dd.csv) were added to comply with the File-Level Metadata Reporting Format. Update on 2022-09-09: Updates were made to reporting format specific files (file-level metadata and data dictionary) to correct swapped file names, add additional details on metadata descriptions on both files, add a header_row column to enable parsing, and add version number and date to file names (v2_20220909_flmd.csv and v2_20220909_dd.csv). Update on 2023-08-08: Updates were made to both the data files and reporting format specific files. New available anion data was added, up until 2023-03-13. The file level metadata and data dictionary files were updated to reflect the additional data added. Update on 2024-03-11: Updates were made to both the data files and reporting format specific files. New available anion data was added, up until 2024-02-19. Further, revisions to the data files were made to remove incorrect data points (from 1970 and 2001). The reporting format specific files were updated to reflect the additional data added. Update on 2025-05-15: Updates were made to both the data files and reporting format specific files. New available isotope data was added, up until the end of WY2024 (September 30, 2024). International Generic Sample Numbers (IGSNs), when registered, were added to the data files. The reporting format specific files were updated to reflect the additional data added. Update on 2026-09-01: Updates were made to both the data files and reporting format specific files. New available isotope data was added, up until the end of WY2025 (September 30, 2025).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Comprehensive Study of the Potential of Extracting and Processing Critical Minerals from Coal-Based Resources - Phase I

The Phase I report prepared for the Department of Energy addresses U.S. Executive Order 13817 titled A Federal Strategy to Ensure Secure and Reliable Supplies of Critical Minerals, issued on December 20, 2017, that lists 35 critical minerals that are vulnerable to supply disruption. A comprehensive review of each of the minerals was conducted to determine the criticality based primarily on extractability from coal-based resources. Several other factors were also considered such as gaps in supply and demand, use in current technology, and the existence of viable substitutes. It was determined that the critical minerals that show highest potential for extraction from coal-based resources are lithium, rare earth elements (REEs), cobalt, and manganese. All four of the critical minerals listed serve an important role in the technology industry, have few substitutes, and have a heavy import reliance. Most notably are lithium, which is widely used in the electric vehicle industry, and the REEs which can be found in virtually all electronic devices. The research of critical mineral extraction from coal-based resources was completed using a combination of literature review from public sources as well as cooperation from coal mines and power plants across the United States. Samples collected from six different geographical locations across the U.S. were subjected to sample preparation (i.e., pH measurement, moisture content, particle size analysis) and characterization studies using Inductively Coupled Plasma-Mass Spectroscopy (ICP-MS) and Scanning Electron Microscopy, Energy Dispersive X-Ray Spectroscopy (SEM-EDX) instruments. 27 samples of coal waste materials such as refuse, sludge, and fly ash were tested to characterize the rare earth element concentration by total rare earth elements (TREEs), heavy rare earth elements (HREEs), and light rare earth elements (LREEs). Of the 27 samples tested, 22 contained a TREE concentration higher than the threshold of 300 ppm, which is considered a viable feedstock material. 3 samples contained less than 300 ppm of TREEs; however, they were within 20 ppm of the threshold, and could potentially be considered viable sources in the future pending the advancement of more efficient extraction technologies. 2 of the 27 samples had significantly low TREE concentrations, which does not imply any potential for being a source for REEs. For the minerals identified as most critical in the literature review, a conceptual process flow diagram (PFD) was developed for their extraction from different coal-based feedstocks. The process targets selective recovery of one commodity (i.e., rare earths, lithium, cobalt, and manganese) via several hydrometallurgical separation methods. By identifying potentially extractable coal-based critical mineral resources, a study of the current and future market environments for each critical mineral, and a review of current processing methodologies for critical mineral extraction from coal-based resources, the foundation has been laid to further characterize and explore new resources and extraction techniques. As reliance on technologies in industries such as the production of electronic devices, batteries, and alloys containing critical minerals utilizing critical minerals continues to increase, a sound understanding of our nation’s dependence on and even the global criticality of certain critical minerals, will serve as a catalyst for innovation in virtually all fields of science.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2022

Electricity Costs and Carbon Implications for CO 2 -to-Fuels in Selected Locations in 2030

With the growing interest in converting carbon dioxide (CO 2 ) to fuels and products to reduce overall greenhouse gas emissions and extend carbon from biogenic and other sources, the development of carbon capture and utilization (CO2U) technologies and industry is crucial. The Markets, Resources, and Environmental and Energy Justice of CO 2 -to-Fuels Technologies (short title: MarkeRs & EEJ) project supports this goal by assessing the resource and market potential and infrastructure requirements for mid-term (-2030) and long-term (-2050) deployment of CO2U technologies. The overall project analyzes CO2U economic and resource requirements as well as sustainability and environmental and energy justice (EEJ) metrics. This report focuses on short-term (-2030) aspects of the project. It identifies three CO2U locations in the Midwestern United States and quantifies the costs for potential electricity resources and marginal emissions for each site in the near term (e.g., 2030). We focus on four electricity purchase options, including retail rate, physical power purchase agreement (PPA), financial PPA, and real-time pricing (RTP), for each of the three sites and consider potential policies such as production tax credits (PTCs). We also assess time-dependent hourly marginal electricity costs and the marginal emission rates using modeled scenarios from Cambium (Gagnon et al. 2021).The results of the analysis are expected to inform other projects within the U.S. Department of Energy's CO 2 -to-Fuels Consortium, especially the Economics and Sustainability of CO 2 Utilization Technologies with Techno-Economic Analysis and Life Cycle Analysis (TEA/LCA) project, led by Michael Wang of Argonne National Laboratory and Ling Tao of the National Renewable Energy Laboratory. The project results are also expected to inform the investment and technology communities and policymakers at the U.S. Department of Energy, state, and regional levels and guide investment by government and industry in research and development portfolios.

09 BIOMASS FUELS↗
DOE OSTI2024

Influence of tritium exposure route on vegetation types at the Savannah River Site

Plant, soil, water, and other media from various locations at the Savannah River Site were measured for total tritium (T) content and T speciation to characterize T in these areas, as well as investigate its uptake behavior and the transport of T species in these media. This characterization included the isolation and measurement of T in tritiated water (HTO), and (when possible) exchangeable organic bound T (E-OBT) and non-exchangeable organic bound T (NE-OBT). Two areas of interest were investigated: (1) a holding pond with T-contaminated water and (2) open basins or streams with low to background levels of T. Water in the holding pond is used to irrigate forest plots in the local area as a T remediation approach. This study compares the analytical data for water, soil/sediment, plants, and lichens from these locations. Here, the results indicate that the behavior of T in plants from these areas can be a function of one or more of the following: seasonal precipitation, the plant's primary route of access to the T-contamination (such as water uptake through the root vs. shoot), plant physical location (relative to T-contaminated water sources), plant rooting depth, pond water level, and plant height above the ground. Total T concentrations were lowest in the un-irrigated forest plants, followed by irrigated forest plants, shallow rooting plants near the pond, deep rooting plants further from the pond, and then water-saturated plants. The OBT:HTO and NE-OBT:E-OBT ratios were always greater for plants from irrigated forest plots compared to those from the holding pond.

36 MATERIALS SCIENCE↗
DOE OSTI2020

A Polarimetric Radar Analysis of Ice Microphysical Processes in Melting Layers of Winter Storms Using S-Band Quasi-Vertical Profiles

Quasi-vertical profiles (QVPs) obtained from a database of U.S. WSR-88D data are used to document polarimetric characteristics of the melting layer (ML) in cold-season storms with high vertical resolution and accuracy. A polarimetric technique to define the top and bottom of the ML is first introduced. Using the QVPs, statistical relationships are developed to gain insight into the evolution of microphysical processes above, within, and below the ML, leading to a statistical polarimetric model of the ML that reveals characteristics that reflectivity data alone are not able to provide, particularly in regions of weak reflectivity factor at horizontal polarization Z H . QVP ML statistics are examined for two regimes in the ML data: Z H ≥ 20 dB Z and Z H < 20 dB Z . Regions of Z H ≥ 20 dB Z indicate locations of MLs collocated with enhanced differential reflectivity Z DR and reduced copolar correlation coefficient ρ hv , while for Z H < 20 dB Z a well-defined ML is difficult to discern using Z H alone. Evidence of large Z DR up to 4 dB, backscatter differential phase δ up to 8°, and low ρ hv down to 0.80 associated with lower Z H (from -10 to 20 dB Z ) in the ML is observed when pristine, nonaggregated ice falls through it. Positive correlation is documented between maximum specific differential phase K DP and maximum Z H in the ML; these are the first QVP observations of K DP in MLs documented at S band. Negative correlation occurs between minimum ρ hv in the ML and ML depth and between minimum ρ hv in the ML and the corresponding enhancement of Z H (Δ Z H = Z H max - Z H rain ).

Meteorology & Atmospheric Sciences↗
DOE OSTI2021

Labile Fe(III) supersaturation controls nucleation and properties of product phases from Fe(II)-catalyzed ferrihydrite transformation

We report Fe(II)-catalyzed ferrihydrite (Fh) transformation to more crystalline iron (oxyhydr)oxide phases is a widely occurring geochemical process which has been extensively studied as a function of Fe(II)/Fh ratios at fixed Fh loadings. However, recent isolation of an intermediate Fe(III) species resulting from Fe(II)-Fh contact that facilitates transformation by dissolution/reprecipitation suggests that the kinetics and properties of product phases will instead depend mostly on its rate of accumulation to a critical concentration, consistent with principles in the classical nucleation theory (CNT). This suggests a dependence both on the loading of Fe(II) on the surface, which controls the rate of labile Fe(III) formation, as well as the available volume of solution, which also impacts how fast it can achieve its critical concentration to nucleate product phases. To specifically examine the latter effect, here we studied transformation of 15 mg Fh in 1 mM FeSO 4 solutions at pH 7.2 in batch suspensions of 30 mL, 150 mL, and 450 mL volumes. Time-dependent concentrations of aqueous Fe(II), surface-associated Fe(II), and resulting labile Fe(III) were monitored along with bulk solids characterization as a function of time. Transmission electron microscopy (TEM) was used to visualize the evolution of phases at identical locations on TEM grids. The collective results show that the rates of Fh loss and emergence of product lepidocrocite (Lp) and goethite (Gt) as well as their phase proportions, nucleation mode and morphological properties depend directly on the rate of accumulation of the labile Fe(III) precursor to its critical concentration, which in our experiments was controlled simply by varying the available volume of solution into which it enters. Statistical analyses of TEM image data suggest that while both heterogeneous and homogeneous nucleation occurred in all experiments, the former was increasingly favored at lower Fh/solution ratio due to its lower nucleation barrier being more favorable at attendant lower supersaturations of Fe(III).

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

SERENA: Particle Instrument Suite for Determining the Sun-Mercury Interaction from BepiColombo

The ESA-JAXA BepiColombo mission to Mercury will provide simultaneous measurements from two spacecraft, offering an unprecedented opportunity to investigate magnetospheric and exospheric particle dynamics at Mercury as well as their interactions with solar wind, solar radiation, and interplanetary dust. The particle instrument suite SERENA (Search for Exospheric Refilling and Emitted Natural Abundances) is flying in space on-board the BepiColombo Mercury Planetary Orbiter (MPO) and is the only instrument for ion and neutral particle detection aboard the MPO. It comprises four independent sensors: ELENA for neutral particle flow detection, Strofio for neutral gas detection, PICAM for planetary ions observations, and MIPA, mostly for solar wind ion measurements. SERENA is managed by a System Control Unit located inside the ELENA box. In the present paper the scientific goals of this suite are described, and then the four units are detailed, as well as their major features and calibration results. Finally, the SERENA operational activities are shown during the orbital path around Mercury, with also some reference to the activities planned during the long cruise phase.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Metabolically diverse microorganisms mediate methylmercury formation under nitrate-reducing conditions in a dynamic hydroelectric reservoir

Brownlee Reservoir is a mercury (Hg)-impaired hydroelectric reservoir that exhibits dynamic hydrological and geochemical conditions and is located within the Hells Canyon Complex in Idaho, USA. Methylmercury (MeHg) contamination in fish is a concern in the reservoir. While MeHg production has historically been attributed to sulfate-reducing bacteria and methanogenic archaea, microorganisms carrying the hgcA gene are taxonomically and metabolically diverse and the major biogeochemical cycles driving mercury (Hg) methylation are not well understood. In this study, Hg speciation and redox-active compounds were measured throughout Brownlee Reservoir across the stratified period in four consecutive years (2016–2019) to identify the location where and redox conditions under which MeHg is produced. Metagenomic sequencing was performed on a subset of samples to characterize the microbial community with hgcA and identify possible links between biogeochemical cycles and MeHg production. Biogeochemical profiles suggested in situ water column Hg methylation was the major source of MeHg. These profiles, combined with genome-resolved metagenomics focused on hgcA-carrying microbes, indicated that MeHg production occurs in this system under nitrate- or manganese-reducing conditions, which were previously thought to preclude Hg-methylation. Using this multidisciplinary approach, we identified the cascading effects of interannual variability in hydrology on the redox status, microbial metabolic strategies, abundance and metabolic diversity of Hg methylators, and ultimately MeHg concentrations throughout the reservoir. This work expands the known conditions conducive to producing MeHg and suggests that the Hg-methylation mitigation efforts by nitrate or manganese amendment may be unsuccessful in some locations.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Reproducibility of Radiokrypton in Deep Desert Aquifers: Insights from a Decade of Research

Great technical advances have been achieved since the first atom-trap trace analysis (ATTA) -based radiokrypton application in Egypt, where 1 Myr old groundwater was discovered. Beyond advances in ATTA measurement capabilities, including reduction in sample size, analysis duration, and analytical uncertainty, major progress has been achieved over the past two decades in the sample collection and preparation techniques. These advances paved the expansion of ATTA-based noble gas applications to many other aquifers worldwide, illuminating the nature and flow pattern of deep groundwater systems. While the potential of this new analytical technique for old groundwater dating is well recognized, another important aspect yet to be examined is the reproducibility of radiokrypton in aquifers over time, i.e., how representative is a discrete groundwater sample, collected at a specific time and location, for the natural groundwater system? The likelihood of a negative answer is increased by flow-field disturbance in aquifers following massive groundwater abstraction. Here, in this work, we present repeated 81 Kr sampling and measurements in twenty-one sites over Israel, mostly of deep (up to 1 km) wells tapping confined aquifers in the arid to hyperarid Negev desert. The results demonstrate that radiokrypton measurements are indeed reproducible, even in cases where samples were collected as long as nine years apart and from highly productive (∼1 Mm 3 /yr order) pumping wells. Furthermore, many of the repeated measurements in this study (17 out of the 21 sites) were conducted with different ATTA Instruments in two different laboratories using slightly different sampling, preparation, and analysis techniques, yet with an overall good agreement. The consistency in the ATTA-based 81 Kr-dating results over time highlights the robustness of this state-of-the-art technique as a tool to unravel groundwater flow patterns and encourages further applications to many other yet-to-be-explored deep aquifers.

atom-trap trace analysis↗
DOE OSTI2023

NETL Plastic Pipes Project (Final Report)

Plastic or composite pipelines have been the bane of the utility locating industry because they are neither conductive nor magnetic which are the properties traditionally used to locate buried utilities. Ground penetrating radar (GPR) is an effective geophysical tool for locating plastic/composite pipelines where resistive cover allows for adequate penetration of radar energy. However, GPR has limited applicability in areas where the soil cover is conductive due to significant clay and/or salt content. This study examines complementary near-surface geophysical methods that are potentially useful for locating buried plastic/composite pipelines, either singly or in combination. Specifically, this modeling study used computational numerical methods to forward model the response of GPR, resistivity, seismic, gravity gradiometry, and photoacoustic/thermoacoustic imaging methods to plastic/composite pipelines for various scenarios including: (1) pipe diameters ranging between 2 in. to 12 in.; (2) burial depths ranging between 3 ft. to 4 ft.; (3) various degrees in contrast in physical properties (i.e., electrical permittivity, elasticity, resistivity, density); and (4) various experimental acquisition choices (e.g., GPR radar and seismic source frequencies, electrode spacing). Numerical modeling performed herein reconfirmed that GPR is the preferred method for detecting/locating plastic pipelines. A caveat for GPR detection is that the material covering the plastic pipe (trench fill material and adjacent soil) must be sufficiently resistive to allow the two-way propagation to the required depth of investigation and back to the surface. GPR was the only method modeled in this study that can be used to directly detect plastic pipelines of 2-in.-diameter and larger when buried 3-ft-deep. GPR data processing and imaging also can determine pipe depth, pipe diameter, trench dimensions, and moisture conditions. Seismic modeling results suggest that direct detection of a 12-in.-diameter plastic pipe at 3-ft.-depth may be possible under favorable conditions; however, the associated signature would be weak (e.g., surface- to S-wave, backscattered surface-waves, and/or forward scattered surface-waves to S-wave). Direct pipe detection under field conditions with noise and strong lateral geologic heterogeneity is doubtful. Numerical modeling also suggests that plastic pipelines can be indirectly located by detecting the trench in which they are buried. GPR, direct current (DC) resistivity, and seismic methods have the potential to locate the pipeline trench if there is sufficient contrast between the trench-wall and trench-fill materials for the physical property being measured by each method (i.e., electrical permittivity for GPR; resistivity for DC resistivity; or density, compressional velocity, or shear velocity for seismic). Modeling also indicated that currently available (commercial) gravity gradiometers would be unable to directly detect/locate plastic pipelines ≤ 8-in.-diameter when buried 3-ft.-deep given the typical instrument noise floor for field surveying as well as the expected density variations due to geologic heterogeneity. The numerical modeling performed in this project did not identify a universal geophysical technology that can locate buried plastic pipelines in all parts of the United States (although GPR is suggested for all areas with resistive cover). However, the project results suggest that a towed land streamer simultaneously acquiring multiple geophysical data types including multi-offset GPR, multi-channel DC resistivity, seismic geophone- and/or distributed acoustic sensing (DAS), and potentially photoacoustic/thermoacoustic data would be an appropriate platform for locating buried plastic pipeline. Moreover, the complementary multiphysics data acquired by a towed land streamer would permit the use of joint and/or cooperative inversion frameworks for a more rigorous and consistent data interpretation.

42 ENGINEERING↗
DOE OSTI2021

Spatial and temporal variability of tritium in precipitation within South Africa and it's bearing on hydrological studies

Tritium, the radioactive isotope of hydrogen, has been used to understand groundwater recharge processes for decades. The current variation of tritium in the atmosphere is largely attributed to stratospheric production and fall out rates as well as global circulation phenomena controlling the hydrological cycle. Global controls on the variability in atmospheric tritium activity are poorly suited to explain local variation and tritium activities in precipitation are often assumed to be uniform over both local and regional catchments and watersheds. This assumption can result in both over and under estimation of modern recharge within an aquifer when using tritium as the recharge proxy. In order to minimize the inherent prediction residuals associated with tritium based recharge investigations, the variability of tritium in precipitation was modelled from 127 spatial precipitation samples taken over a two year period, combined with a 76 precipitation sample group-set taken over a one year period in a single location. Precipitation events were traced backward in time, from the point of collection, using HYSPLIT modelling to ascertain the origins of moisture content as well as the altitudes of moisture origin reached along the particle track. Tritium activities, collected over a one year period in Paarl, range from 0.45 to 4.16 TU and have a mean of 1.59 TU. Spatial storm events in the Western Cape in 2017 and 2018 had a range from 0 to 2.2 and 0.37 to 3.27 TU, respectively, with mean activities of 1.18 (n = 34) and 1.25 TU (n = 32). Both storm events had similar tritium variability (σ = 0.5 n = 35 and 0.48 n = 32). Regional precipitation events had the largest range of tritium activities (0.55–12.2 TU). Although not all tritium activities can be explained by interrogating the water mass origin, this study suggests that approximately 90% of events can be completely or partially attributed to the origin of the water mass. The variability of tritium, both spatially and temporally, was higher than expected, confirming that when uniform tritium inputs are used, the groundwater system would provide inaccurate modern recharge estimates. Higher spatial resolution of tritium variation in precipitation for a particular region will improve our ability to relate tritium activities in groundwater to local precipitation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Numerical wave modeling for operational and survival analyses of wave energy converters at the US Navy Wave Energy Test Site in Hawaii

The US Navy Wave Energy Test Site (WETS) is currently operating three grid-connected berths off Marine Corps Base Hawaii in support of technological development through scaled-model testing and pre-commercial prototyping. The location on the east shore of Oahu is open to year-round wind waves and seasonal north swells as well as severe seas from subtropical systems and hurricanes. We have assembled a spectral wave model system comprising WAVEWATCH III and SWAN on a hierarchy of global, regional, and nearshore computational grids. With wind forcing from global forecast and rean-alysis datasets as well as their regional downscaling, the system produces operational 7-day wave forecasts and a long-term hindcast. The daily forecasts, validated with real-time buoy measurements, facilitate safe deployment, operation, and retrieval of wave energy converters (WECs). The wave hindcast from 1979 to 2017 defines the intra- and inter-annual variations for statistical analysis of sea states and energy resources. Due to limited occurrences of hurricanes in Hawaii waters, their wind forcing is determined parametrically with simulated tracks from climate model downscaling. Finally, systematic analysis of the hindcast and simulation datasets provides significant wave heights from trade winds, swells, subtropical systems, and hurricanes with return periods up to 100 years for WECs survival analysis.

16 TIDAL AND WAVE POWER↗
DOE OSTI2022

Solid Electrolytes in the Spotlight

This virtual issue is targeted to students and researchers, and highlights 32 research articles published over the past 5 years (from July 2016 to July 2021) in Chemistry of Materials (CM). Here, the compilation of papers summarizes the latest advances in the field of solid-state electrolytes for lithium (Li)-, sodium (Na)-, and multivalent-ion (not among the 32 articles discussed) all-solid-state batteries (ASSBs), with a focus on inorganic materials and excluding hybrid systems, e.g., polymer/ceramic composites or systems including liquid media. A total of 125 articles reporting exciting experimental and/or theoretical findings on solid electrolytes were considered for this issue. During 2017–2019, there were about 25–30 papers published per year on this topic, but 2020 and 2021 saw a significant increase, with 26 publications in the first half of 2021 alone. Submissions came from many countries around the world, as shown in Figure 1. While most papers were led by research groups located in the United States, Germany and Japan follow closely, and Austria, the United Kingdom, Canada, and China are also well represented.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Highly Asymmetric Graphene Layer Doping and Band Structure Manipulation in Rare Earth–Graphene Heterostructure by Targeted Bonding of the Intercalated Gadolinium

Heterostructures consisting of vertically stacked two-dimensional (2D) materials have recently gained large attention due to their highly controllable electronic properties and resulting quantum phases. In contrast to the mechanically stacked multilayered systems, which offer exceptional control over a stacking sequence or interlayer twist angles, the epitaxially grown 2D materials express unprecedented quality and stability over wafer-scale lengths. However, controlling the growth conditions remains a major obstacle toward the formation of complex, epitaxial heterostructures with well-defined electronic properties. Here, we synthesized a trilayer graphene heterostructure on the SiC(0001) substrate with two specific interlayer locations occupied by gadolinium. We applied multitechnique methodology based on low-temperature scanning tunneling microscopy/spectroscopy (STM/S) and angle-resolved photoelectron spectroscopy (ARPES) to determine the intercalant’s locations in the complex, epitaxial graphene heterostructure. Our approach relies on very high quality and large, micrometer-scale homogeneity of the synthesized system. The experimentally determined electronic structure is dominated by the two topmost graphene layers. Overall, our spectroscopic results show quantitative agreement between global ARPES, local STM/S, and density functional theory predictions. The characterized electronic properties primarily reflect highly anisotropic doping levels between the two corresponding graphene layers, which significantly affect the band structure topology. Two pairs of hybridized massive Dirac bands from our initial synthesis–the bilayer graphene on the SiC(0001) substrate–are transformed upon Gd intercalation into two pairs of massless Dirac bands with a new hybridization region in between. Our results open perspectives in the realization of exotic 2D quantum materials via atomically precise synthesis of epitaxial, multilayered graphene–rare earth heterostructures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Basal Plane Doping to Activate Colloidal MoS 2 Nanosheets for Catalytic Hydrodeoxygenation of para- Cresol

The valorization of biomass into biofuels is a critical process for producing renewable fuels. Hydrodeoxygenation (HDO), particularly over doped molybdenum disulfide (MoS 2 ), a transition metal dichalcogenide (TMD) material, is a common representative catalytic reaction system for converting biomass-derived materials into useful hydrocarbons. However, the location and role of dopants, such as Co, in HDO is not fully understood. The effects of dopant location and oxidation state are often precluded by inhomogeneity in the ensemble properties of nanosheet size and dopant dispersion, as well as difficulty in observing the behavior of atomic site behavior directly. Using a colloidal approach to synthesize cobalt-doped MoS 2 nanosheets with controlled dopant concentration, combined with X-ray absorption spectroscopy (XAS) and density functional theory (DFT) calculations, we determine that basal plane doped Co (25% Co:Mo mole ratio) shows peak catalytic activity in HDO of para-cresol, a model biomass-derived compound, and that basal Co sites are demonstrably more active than edge sites. By observing these doping effects in MoS 2 catalysts for HDO, we can further optimize not only the production of carbon-neutral fuels but also direct the tailoring of doped TMD catalysts toward their intended applications.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Liquid-induced topological transformations of cellular microstructures

The fundamental topology of cellular structures—the location, number and connectivity of nodes and compartments—can profoundly affect their acoustic, electrical5, chemical, mechanical and optical properties, as well as heat, fluid and particle transport. Approaches that harness swelling, electromagnetic actuation and mechanical instabilities in cellular materials have enabled a variety of interesting wall deformations and compartment shape alterations, but the resulting structures generally preserve the defining connectivity features of the initial topology. Achieving topological transformation presents a distinct challenge for existing strategies: it requires complex reorganization, repacking, and coordinated bending, stretching and folding, particularly around each node, where elastic resistance is highest owing to connectivity. Here we introduce a two-tiered dynamic strategy that achieves systematic reversible transformations of the fundamental topology of cellular microstructures, which can be applied to a wide range of materials and geometries. Our approach requires only exposing the structure to a selected liquid that is able to first infiltrate and plasticize the material at the molecular scale, and then, upon evaporation, form a network of localized capillary forces at the architectural scale that ‘zip’ the edges of the softened lattice into a new topological structure, which subsequently restiffens and remains kinetically trapped. Reversibility is induced by applying a mixture of liquids that act separately at the molecular and architectural scales (thus offering modular temporal control over the softening–evaporation–stiffening sequence) to restore the original topology or provide access to intermediate modes. Guided by a generalized theoretical model that connects cellular geometries, material stiffness and capillary forces, we demonstrate programmed reversible topological transformations of various lattice geometries and responsive materials that undergo fast global or localized deformations. In conclusion, we then harness dynamic topologies to develop active surfaces with information encryption, selective particle trapping and bubble release, as well as tunable mechanical, chemical and acoustic properties.

42 ENGINEERING↗
DOE OSTI2026

A single genomic region controls primocane fruiting in tetraploid blackberry

The fresh-market blackberry ( Rubus subgenus Rubus ) industry has expanded dramatically in the past 2 decades, driven in part by improved cultivars. Introgression of the primocane-fruiting (PF; annual flowering) trait into elite germplasm has enabled dual cropping in a single year, season extension, and cultivation in tropical and subtropical regions. Despite its economic performance, the genetic basis of PF is not well understood. It has been proposed that the PF trait is controlled by a major recessive locus, but its genomic location is unclear. Here, a genome-wide association study (GWAS) of 365 tetraploid blackberry genotypes identified a single genomic region on chromosome Ra03 (∼33 Mb) strongly associated with PF. Genetic linkage analysis in a biparental population confirmed that the same interval (32–35 Mb) was linked to the PF phenotype. Ten putative candidate genes were identified in this region. Allele mining using whole-genome resequencing of 17 genotypes highlighted 2 high-priority candidates: a CCCH-type zinc finger gene and an ubiquitin-specific protease gene. Use of an improved Rubus argutus “Hillquist” genome annotation (v1.2) enabled refined variant interpretation, including identification of regulatory 3′ UTR polymorphisms in the zinc finger homolog. Two diagnostic KASP markers (PF1 and PF2), designed from the most significant GWAS SNPs, predicted the PF phenotype with over 96% accuracy in a validation panel of 494 tetraploid blackberries from multiple breeding programs. Together, these results provide the first high-resolution mapping of the PF locus in blackberry, identify candidate genes for flowering regulation in Rubus , and deliver diagnostic markers that can be immediately deployed in breeding programs.

GWAS↗