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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Unveiling the High‐Voltage Reactivity and Gas Evolution With Aluminum‐Based Chloride and Oxychloride Catholytes in Solid‐State Sodium Batteries

All-solid-state sodium batteries (ASSBs) employing halide solid electrolytes (SEs) offer a cost-effective and energy-dense alternative to conventional liquid electrolyte systems. However, their high voltage (>4 V vs. Na/Na + ) performance remains limited by interfacial instability between the cathode active material (CAM) and the SE. We present here the electrochemical and interfacial behaviors of crystalline NaAlCl 4 and amorphous sodium–aluminum–oxychloride (NACO) SEs when combined with NaNi 0.5 Mn 0.5 O 2 cathode. While oxygen incorporation in NACO enhances ionic conductivity by nearly three orders of magnitude relative to NaAlCl 4 , it does not improve high-voltage cycling stability. Cells employing NACO exhibit accelerated capacity fade, increased cell impedance growth, and intrinsic oxygen evolution above 4.5 V vs. Na 3 Sn, as revealed by operando electrochemical mass spectrometry. In contrast, the NaAlCl 4 -based cells show no detectable gas release, underscoring their superior high-voltage stability and safety. Time-of-flight secondary-ion mass spectrometry confirms the formation of Al─O and Ni/Mn─Cl species, respectively, in the SE and CAM, indicating redox-driven anion exchange that contributes to kinetic hindrance of high-voltage phase transitions. The findings establish that while oxygen incorporation enhances ionic transport, it can compromise interfacial stability, suggesting pure chloride SEs may offer a more robust and intrinsically safer pathway for developing high-energy ASSBs.

25 ENERGY STORAGE↗
DOE OSTI2022

Sinter formation during directed energy deposition of titanium alloy powders

During directed energy deposition (DED) additive manufacturing, powder agglomeration and sintering can occur outside of the melt pool when using titanium alloy powders. Using in situ synchrotron radiography we investigate the mechanisms by which sintering of Ti6242 powder occurs around the pool, performing a parametric study to determine the influence of laser power and stage traverse speed on sinter build-up. The results reveal that detrimental sinter can be reduced using a high laser power or increased stage traverse speed, although the latter also reduces deposition layer thickness. The mechanism of sinter formation during DED was determined to be in-flight heating of the powder particles in the laser beam. Calculations of particle heating under the processing conditions explored in this study confirm that powder particles can reasonably exceed 700 °C, the threshold for Ti surface oxide dissolution, and thus the powder is prone to sintering if not incorporated into the melt pool. The build-up of sinter powder layer on deposit surfaces led to lack of fusion pores. To mitigate sinter formation and its detrimental effects on DED component quality, it is essential that the powder delivery spot area is smaller than the melt pool, ensuring most powder lands in the melt pool.

36 MATERIALS SCIENCE↗
DOE OSTI2024

One-step sputtering of MoSSe metastable phase as thin film and predicted thermodynamic stability by computational methods

Abstract We present the fabrication of a MoS 2−x Se x thin film from a co-sputtering process using MoS 2 and MoSe 2 commercial targets with 99.9% purity. The sputtering of the MoS 2 and MoSe 2 was carried out using a straight and low-cost magnetron radio frequency sputtering recipe to achieve a MoS 2−x Se x phase with x = 1 and sharp interface formation as confirmed by Raman spectroscopy, time-of-flight secondary ion mass spectroscopy, and cross-sectional scanning electron microscopy. The sulfur and selenium atoms prefer to distribute randomly at the octahedral geometry of molybdenum inside the MoS 2−x Se x thin film, indicated by a blue shift in the A 1g and E 1 g vibrational modes at 355 cm −1 and 255 cm −1 , respectively. This work is complemented by computing the thermodynamic stability of a MoS 2−x Se x phase whereby density functional theory up to a maximum selenium concentration of 33.33 at.% in both a Janus-like and random distribution. Although the Janus-like and the random structures are in the same metastable state, the Janus-like structure is hindered by an energy barrier below selenium concentrations of 8 at.%. This research highlights the potential of transition metal dichalcogenides in mixed phases and the need for further exploration employing low-energy, large-scale methods to improve the materials’ fabrication and target latent applications of such structures.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Revealing the Bacterial Quorum-Sensing Effect on the Biofilm Formation of Diatom Cylindrotheca sp. Using Multimodal Imaging

Diatoms contribute to carbon fixation in the oceans by photosynthesis and always form biofouling organized by extracellular polymeric substances (EPS) in the marine environment. Bacteria-produced quorum-sensing signal molecules N-acyl homoserine lactones (AHLs) were found to play an important role in the development of Cylindrotheca sp. in previous studies, but the EPS composition change was unclear. This study used the technology of alcian blue staining and scanning electron microscopy (SEM), confocal laser scanning microscopy (CLSM), and time-of-flight secondary ion mass spectrometry (ToF-SIMS) to directly observe the biofilm formation process. The results showed that AHLs promote the growth rates of diatoms and the EPS secretion of biofilm components. AHLs facilitated the diatom-biofilm formation by a forming process dependent on the length of carbon chains. AHLs increased the biofilm thickness and the fluorescence intensity and then altered the three-dimensional (3D) structures of the diatom-biofilm. In addition, the enhanced EPS content in the diatom-biofilm testified that AHLs aided biofilm formation. This study provides a collection of new experimental evidence of the interaction between bacteria and microalgae in fouling biofilms.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Spatial distribution of sp 3 defects in carbon fibers via time-of-flight secondary ion mass spectrometry

Defects play a significant role in the material properties of carbon fibers (CF). Several defects result in the formation of sp 3 bonds in an otherwise sp 2 -dominant graphitic structure. Understanding the distribution of these defects within CF provides insight into their properties and the effect of manufacturing conditions. Reports showed time-of-flight secondary ion mass spectrometry (ToF-SIMS) is capable of characterizing the spatial distribution of sp 2 and sp 3 content in carbon materials. Here, ToF-SIMS was utilized to investigate the spatial distribution of sp 3 defects in T700, T1000, and M46 CF. M46 had the lowest sp 3 content. Center-to-edge analysis revealed that T700 CF had a gradient of sp 3 defects starting from the center and increasing to the edge, whereas M46 CF had a sudden increase in sp 3 defects roughly 1 μm from the edge. Comparatively, T1000 CF had a relatively uniform radial distribution of sp 3 defects, except for a newly identified sp 2 rich region at 0.8 μm from the center. This is hypothesized to originate from a skin–core structure that forms during CF manufacturing. As a result, this work demonstrates the utility of ToF-SIMS for characterizing the spatial distribution of sp 3 defects within CF, establishing new ways to understand CF formation.

Carbon fibers↗
DOE OSTI2023

Dynamic Molecular Investigation of the Solid-Electrolyte Interphase of an Anode-Free Lithium Metal Battery Using In Situ Liquid SIMS and Cryo-TEM

Solid electrolyte interphase (SEI) has been widely perceived to play a critical role in the stable cycling of rechargeable batteries. However, associated with the fragile and air-sensitive nature of the SEI layer, delineation of the formation process and the nature of SEI remains a big challenge. Here, we use in situ liquid time-of-flight secondary ion mass spectroscopy (TOF-SIMS), cryo- transmission electron microscope (TEM) and density functional theory (DFT) calculation to delineate molecular process on the formation of SEI layer under the dynamic operating condition. We discover that the onset potential for SEI layer formation and the thickness of the SEI show dependence on the solvation shell structure. Using LiCoO 2 as a cathode and Cu film as an anode, the SEI is noticed to start to form at around 2.0 V and reach its final thickness (irreversible part, ~ 40-50 nm) at about 3.0 V in the 1 M LiPF 6 –EC/DMC electrolyte, while for the case of 1 M LiFSI–DME, the SEI starts to form at around 1.5 V and reaches its final thickness (~ 20 nm) at about 2.0 V. The in situ TOF-SIMS clearly indicates the outer SEI layer formation and dissipation upon charging and discharging, implying a continued evolution of electrolyte structure with extended cycling. In conclusion, the present work establishes a direct correlation between the molecular signature of SEI layer with solvation feature of electrolytes in lithium batteries, providing insights for tailoring SEI layer toward improved electrochemical properties of lithium batteries.

25 ENERGY STORAGE↗
DOE OSTI2023

Chemical identification of new particle formation and growth precursors through positive matrix factorization of ambient ion measurements

Abstract. In the lower troposphere, rapid collisions between ions and trace gases result in the transfer of positive charge to the highest proton affinity species and negative charge to the lowest proton affinity species. Measurements of the chemical composition of ambient ions thus provide direct insight into the most acidic and basic trace gases and their ion–molecule clusters – compounds thought to be important for new particle formation and growth. We deployed an atmospheric pressure interface time-of-flight mass spectrometer (APi-ToF) to measure ambient ion chemical composition during the 2016 Holistic Interactions of Shallow Clouds, Aerosols, and Land Ecosystems (HI-SCALE) campaign at the United States Department of Energy Atmospheric Radiation Measurement facility in the Southern Great Plains (SGP), an agricultural region. Cations and anions were measured for alternating periods of ∼ 24 h over 1 month. We use binned positive matrix factorization (binPMF) and generalized Kendrick analysis (GKA) to obtain information about the chemical formulas and temporal variation in ionic composition without the need for averaging over a long timescale or a priori high-resolution peak fitting. Negative ions consist of strong acids including sulfuric and nitric acid, organosulfates, and clusters of NO3- with highly oxygenated organic molecules (HOMs) derived from monoterpene (MT) and sesquiterpene (SQT) oxidation. Organonitrates derived from SQTs account for most of the HOM signal. Combined with the diel profiles and back trajectory analysis, these results suggest that NO3 radical chemistry is active at this site. SQT oxidation products likely contribute to particle growth at the SGP site. The positive ions consist of bases including alkyl pyridines and amines and a series of high-mass species. Nearly all the positive ions contained only one nitrogen atom and in general support ammonia and amines as being the dominant bases that could participate in new particle formation. Overall, this work demonstrates how APi-ToF measurements combined with binPMF analysis can provide insight into the temporal evolution of compounds important for new particle formation and growth.

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

CHESS 2025: Post-survey report for 2025 NEON AOP Assignable Asset collection of East River and Washington Gulch, Almont and Upper Taylor watersheds at Crested Butte, CO

This report contains details of the National Ecological Observatory Network (NEON) Airborne Observation Platform (AOP) Research Support Services (RSS) Assignable Asset (AA) flights of the East River, Almont and Upper Taylor watersheds near Crested Butte, CO, June–July 2025. The Rocky Mountain Biological Laboratory (RMBL) contracted the NEON AOP AA flights to observe watersheds of interest near Crested Butte with remotely sensed data including high resolution LiDAR, imaging spectroscopy, and high-resolution camera imagery. The report includes a summary of the acquired flight lines over the planned survey areas, results of calibration flights, and results of the acquired data. The report details how the AOP has met the contracted delivery requirements in terms of the data delivered, quality of the data, and describes issues that resulted in data degradation or data loss. CHESS Project Description: The Colorado Headwaters Ecological Spectroscopy Study (CHESS) comprised a multi-week airborne remote sensing and field observation campaign in the Upper Gunnison Basin, Colorado, conducted in June and July of 2025. Airborne remote sensing was conducted by the National Ecological Observatory Network Airborne Observation Platform (NEON AOP), concurrent with a field campaign run by the Rocky Mountain Biological Laboratory (RMBL), the Lawrence Berkeley National Laboratory (LBNL) and SLAC National Accelerator Laboratory Watershed Function Science Focus Area (SFA), and NASA-JPL (Jet Propulsion Laboratory) Earth Surface Mineral Dust Source Investigation (EMIT) program. Between June 10 and July 18, 2025, the NEON AOP flight team collected high-resolution aerial imaging spectroscopy and Light Detection and Ranging (LiDAR) data over three domains: the Upper East River (CRBU), Almont Triangle (ALMO), and the Upper Taylor Basin (UPTA). In coordination with the flights, a field campaign acquired ground-truth observations, including observations of vegetation composition, foliar traits, forest demography, and subsurface properties in 18 core sampling areas within the domains. Additional surface water observations were taken at over 380 point locations. All CHESS campaign datasets can be found within the CHESS ESS-DIVE data portal: https://data.ess-dive.lbl.gov/portals/chess. Funding Acknowledgement: Field and remote-sensing data acquisition was performed under a grant from the National Aeronautics and Space Administration (80NSSC24K1005). This work was also supported by the Watershed Function Science Focus Area at Lawrence Berkeley National Laboratory funded by the US Department of Energy, Office of Science, Biological and Environmental Research under Contract No. DE-AC02-05CH11231.

2018 NEON and 2025 CHESS Campaigns↗
DOE OSTI2020

Understanding Time Dependence on Zinc Metal-Organic Framework Growth Using In Situ Liquid Secondary Ion Mass Spectrometry

The abundance of novel metal-organic framework (MOF) materials continues to increase as more applications are discovered for these highly porous, well-ordered crystalline adsorbents. The simplicity of its constituents allows for the design of new MOFs with virtue of functionality and pore topology towards target adsorbates. However, the fundamental understanding of how these frameworks age during nucleation and growth is mostly limited to speculation from simulation studies. In this effort, we utilize the microfluidic interface of liquid and vacuum in a unique SALVI device to analyze the formation and aging of the benchmark MOF-74 framework using time-of-flight secondary ion mass spectrometry (ToF-SIMS). Principal component analysis (PCA) of the SIMS mass spectra together with ex situ microscopy and porosimetry, provide new insights into the growth and aging process.

Sabale, Sandip R.↗
DOE OSTI2022

Fragmentation Dynamics of Fluorene Explored Using Ultrafast XUV-Vis Pump-Probe Spectroscopy

We report on the use of extreme ultraviolet (XUV, 30.3 nm) radiation from the Free-electron LASer in Hamburg (FLASH) and visible (Vis, 405 nm) photons from an optical laser to investigate the relaxation and fragmentation dynamics of fluorene ions. The ultrashort laser pulses allow to resolve the molecular processes occurring on the femtosecond timescales. Fluorene is a prototypical small polycyclic aromatic hydrocarbon (PAH). Through their infrared emission signature, PAHs have been shown to be ubiquitous in the universe, and they are assumed to play an important role in the chemistry of the interstellar medium. Our experiments track the ionization and dissociative ionization products of fluorene through time-of-flight mass spectrometry and velocity-map imaging. Multiple processes involved in the formation of each of the fragment ions are disentangled through analysis of the ion images. The relaxation lifetimes of the excited fluorene monocation and dication obtained through the fragment formation channels are reported to be in the range of a few tens of femtoseconds to a few picoseconds.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Decoupling Li out-diffusion and surface diffusion in the lithiation-assisted epitaxial growth of lithium tungstate

Lithiation-assisted epitaxy offers a flexible and robust approach for synthesizing high-quality Li-containing materials and interfaces with precise control. Here, in this study, we use lithium tungstate (Li x WO 3+x/2 , where x = 0 to 2) as a model system to investigate the intertwined effects of Li out-diffusion-induced compositional changes and surface-diffusion-induced morphological changes. By systematically varying synthesis and processing conditions, we uncover their impact on lithium tungstate film formation. Comprehensive characterizations, including X-ray diffraction, atomic force microscopy, X-ray photoemission spectroscopy and time-of-flight secondary ion mass spectrometry, reveal that low-temperature growth (< 300 °C) followed by high-temperature annealing yields continuous lithium tungstate films with significantly reduced surface roughness. In contrast, high-temperature deposition (≥ 300 °C) accelerates surface diffusion and Li out-diffusion, leading to island formation. Furthermore, in situ scanning transmission electron microscopy demonstrates the beam sensitivity of Li 2 WO 4 and reveals a phase transition from Li 2 WO 4 to LiWO 3.5 under prolonged electron beam exposure. These findings deepen our understanding of how to control composition and morphology of Li-containing films, providing valuable insights for the design and integration of energy materials.

Shi, Jueli [Pacific Northwest National Laboratory ↗
DOE OSTI2024

Real-time kinematic (RTK) Drone-collected Data and Processed Models of Port Arthur Coastal Neighborhood and Pleasure Island Golf Course, June 2024

The Southeast Texas Urban Integrated field lab’s Co-design team captured aerial photos in the Port Arthur Coastal Neighborhood Community and the Golf Course on Pleasure Island, Texas, in June 2024. Aerial photos taken were through autonomous flight, and models were processed through the DroneDeploy engine. All aerial photos are in .JPG format and contained in zipped files for each area. The processed data package includes 3D models, geospatial data, mappings, and point clouds. Please be aware that DTM, Elevation toolbox, Point Cloud, and Orthomosaic use EPSG: 6588. And 3D Model uses EPSG: 3857.For using these data:- The Adobe Suite gives you great software to open .Tif files.- You can use LASUtility (Windows), ESRI ArcGIS Pro (Windows), or Blaze3D (Windows, Linux) to open a LAS file and view the data it contains.- Open an .OBJ file with a large number of free and commercial applications. Some examples include Microsoft 3D Builder, Apple Preview, Blender, and Autodesk.- You may use ArcGIS, Merkaartor, Blender (with the Google Earth Importer plug-in), Global Mapper, and Marble to open .KML files.- The .tfw world file is a text file used to georeference the GeoTIFF raster images, like the orthomosaic and the DSM. You need suitable software like ArcView to open a .TFW file.This dataset provides researchers with sufficient geometric data and the status quo of the land surface at the locations mentioned above. This dataset will support researchers' decision-making processes under uncertainties.

2D mapping↗
DOE OSTI2022

Quantification of Key Peroxy and Hydroperoxide Intermediates in the Low-Temperature Oxidation of Dimethyl Ether

Dimethyl ether (DME) oxidation is a model chemical system with a small number of prototypical reaction intermediates that also has practical importance for low-carbon transportation. Although it has been studied experimentally and theoretically, ambiguity remains in the relative importance of competing DME oxidation pathways in the low-temperature autoignition regime. To focus on the primary reactions in DME autoignition, we measured the time-resolved concentration of five intermediates, CH 3 OCH 2 OO (ROO), OOCH 2 OCH 2 OOH (OOQOOH), HOOCH 2 OCHO (hydroperoxymethyl formate, HPMF), CH 2 O, and CH 3 OCHO (methyl formate, MF), from photolytically initiated experiments. We performed these studies at P = 10 bar and T = 450-575 K, using a high-pressure photolysis reactor coupled to a time-of-flight mass spectrometer with tunable vacuum-ultraviolet synchrotron ionization at the Advanced Light Source. Our measurements reveal that the timescale of ROO decay and product formation is much shorter than predicted by current DME combustion models. The models also strongly underpredict the observed yields of CH 2 O and MF and do not capture the temperature dependence of OOQOOH and HPMF yields. Adding the ROO + OH $\rightarrow$ RO + HO 2 reaction to the chemical mechanism (with a rate coefficient approximated from similar reactions) improves the prediction of MF. Increasing the rate coefficients of ROO ↔ QOOH and QOOH + O 2 ↔ OOQOOH reactions brings the model predictions closer to experimental observations for OOQOOH and HPMF, while increasing the rate coefficient for the QOOH $\rightarrow$ 2 CH 2 O + OH reaction is needed to improve the predictions of formaldehyde. In conclusion, to aid future quantification of DME oxidation intermediates by photoionization mass spectrometry, we report experimentally determined ionization cross-sections for ROO, OOQOOH, and HPMF.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Aerial and Processed Model Data Representing As-built Conditions in Coastal Port Arthur, Texas in May 2025

This dataset was collected by the Co-Design Team of the Southeast Texas Urban Integrated Field Lab, a research initiative led by the University of Texas at Austin and funded by the U.S. Department of Energy. The broader project focuses on developing climate-resilient design solutions for the Beaumont–Port Arthur region, with more information available at www.setx-uifl.org. Our team conducted aerial surveys of the Port Arthur coastal neighborhood in May 2025, before the start of construction scheduled for Summer 2026. These pre-construction datasets are designed to facilitate comparative analyses, including pre- and post-construction assessments and simulated inundation scenario evaluations. Aerial images were captured using DroneDeploy autonomous flight systems, with imagery processed through the DroneDeploy engine. All original aerial photographs are provided in JPG format and organized in zipped folders by area. The processed data package includes: 3D surface models Orthomosaics Geospatial and topographic mappings Point clouds For guidance on file contents, structure, and recommended usage, please refer to the included README file.

2D mapping↗
DOE OSTI2020

Temporally decoherent and spatially coherent vibrations in metal halide perovskites

The long carrier lifetime and defect tolerance in metal halide perovskites (MHPs) are major contributors to the superb performance of MHP optoelectronic devices. Large polarons were reported to be responsible for the long carrier lifetime. Yet microscopic mechanisms of the large polaron formation, including the so-called phonon melting, are still under debate. In this study, time-of-flight inelastic neutron scattering experiments and first-principles density-functional theory calculations were employed to investigate the lattice vibrations (or phonon dynamics) in methylammonium lead iodide, a prototypical example of MHPs. Our findings are that optical phonons lose temporal coherence gradually with increasing temperature which vanishes at the orthorhombic-to-tetragonal structural phase transition. Surprisingly, however, we found that the spatial coherence is still retained throughout the decoherence process. We argue that the temporally decoherent and spatially coherent vibrations contribute to the formation of large polarons in this metal halide perovskite.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Demonstration and analysis of volumetric additive manufacturing via sub-orbital spaceflight testing

Computed Axial Lithography (CAL) represents a significant advancement in the emerging field of Volumetric Additive Manufacturing (VAM). CAL addresses key limitations of traditional photopolymer additive manufacturing technologies, by eliminating the need for layering and support structures. Unlike conventional methods, CAL prints components by illuminating all points within a desired geometry simultaneously, using tomographic reconstruction to form the object in a single step. This unique approach eliminates the relative motion between the object and the precursor material, enabling faster printing speeds and reducing the waste associated with support structures. However, CAL parts require post-processing steps before they can be utilized. CAL's core attributes make it particularly suited for In-Space Manufacturing (ISM), due to its fast fabrication times, wide breadth of materials it can use, and minimized footprint. CAL has been successfully demonstrated in microgravity during parabolic flight experiments. However to fully validate and understand CAL's behaviour in microgravity, all manufacturing and post-processing steps must be integrated. In June 2024, we conducted SpaceCAL Mission 3, testing this entire workflow on a suborbital flight aboard Virgin Galactic's SpaceShipTwo. During ~140 s of microgravity, the system autonomously manufactured and post-processed four parts using PEGDA700 resin. Post-flight analysis showed that 2/4 parts were recognisable, while others were distorted due to bubble formation from residual water droplets, off-axis optical aberrations, and non-uniform solvent rinsing. Despite these limitations, this study represents the first integrated CAL workflow in space, providing an initial experimental demonstration and analysis for closed-loop in-space manufacturing.

Waddell, Taylor [Department of Mechanical Engineer↗
DOE OSTI2021

Surfactant inhibition mechanisms of carbonate mineral dissolution in shale

Surfactants are common additives to hydraulic fracturing and enhanced oil recovery (EOR) fluids, and are under consideration for amendment to supercritical carbon dioxide for geological carbon sequestration (GCS). The effect of a common anionic surfactant, internal olefin sulfonate (IOS), on mineral dissolution from shale into brine was evaluated. When added to brine at concentrations exceeding the critical micelle concentration (94 mg/L), IOS inhibited carbonate mineral dissolution in an Eagle Ford shale, as well as dissolution of optical quality calcite (the dominant carbonate in the shale). Laser profilometry images provide spatial resolution across > 3 orders of magnitude, and indicate that IOS addition to brine both enhances the formation of new etch pits in calcite, and impedes their further growth. Time-of-flight secondary ion mass spectrometry surface profiles show for the first time that IOS preferentially adsorbs at calcite pit edges versus flat calcite surfaces (i.e., terraces). Surface pressure calculations, sulfur K-edge near edge X-ray absorption fine structure (NEXAFS) spectroscopy results, and density functional theory (DFT) calculations support this observation; the DFT results indicate that the sulfonate head group of the IOS molecule binds strongly to the calcite step site as compared to the terrace site. The S K-edge NEXAFS results indicate that IOS adsorbed more to etched calcite surfaces compared to smooth calcite surfaces. Overall, the results indicate that weak adsorption on flat calcite surfaces (i.e., terraces) disrupts water structure and enhances mass transfer of dissolution, while strong adsorption on calcite pit edges displaces adsorbed water and inhibits further etch pit growth. This work provides the first direct evidence of preferential adsorption of IOS to etched calcite surfaces and links it to macroscopic dissolution kinetics. Finally, this work has implications for surfactant-containing fluids used in hydraulic fracturing, EOR and potentially GCS for subsurface injection into carbonate rich reservoirs.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Substrate-Directed Underlayer Growth of Bilayer MoS 2 Revealed by Mo Isotope Labeling

Direct control over the vertical formation sequence and stacking registry in van der Waals (vdW) bilayers is essential for device performance and moiré engineering yet difficult to resolve unambiguously with conventional probes. Here, we use Mo isotope labeling in a two-step chemical vapor deposition process to synthesize bilayer MoS 2 and trace its vertical formation on common substrates. By combining site-selective laser thinning, Raman spectroscopy, time-of-flight secondary ion mass spectrometry, and atomic-resolution scanning transimission electron microscopy (STEM), we find a clear substrate dependence: on SiO 2 /Si, the second layer nucleates and grows beneath the first (underlayer), whereas on sapphire, it forms on top (overlayer). Density functional theory indicates that a larger equilibrium interfacial separation and weaker MoS 2 –substrate interactions on amorphous SiO 2 permit confined interfacial diffusion and underlayer nucleation, whereas stronger interactions and smaller separations on sapphire favor overlayer growth. On SiO 2 , confined epitaxy templates commensurate 2H, 3R, and mixed bilayers, as confirmed by second harmonic generation spectroscopy and STEM. During underlayer coalescence, embedded mirror-twin grain boundaries stitch atomically sharp 2H|3R junctions via alternating 4|8 ring motifs. Molecular-dynamics simulations reveal that these alternating 4|8 motifs accommodate interlayer vdW coupling and locally modulate the stacking registry. These results provide mechanistic insight into confined epitaxial growth and establish isotope labeling as a powerful probe of two-dimensional materials synthesis.

MoS2↗