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DOE OSTI2026

Extreme confinement of hydrogen gas within fullerenelike nanoporous carbon

Nanoporous carbons and carbon nanostructures can store hydrogen at cryogenic temperatures but lack the volumetric and gravimetric capacity to be industrially significant. Recent inelastic neutron scattering experiments suggest a highly dense phase of hydrogen at temperatures well above the melting point of solid hydrogen. However, it remains unclear how pore geometry and intermolecular interactions enable these dense phases to exist, with dispersion (van der Waals) or electrostatic/induction suggested to be the key effects in slit and curved pores but their relative contributions have yet to be quantified. In this paper, we perform benchmark electronic structure calculations allowing the interactions between planar and curved aromatic molecules with hydrogen to be accurately determined. Dispersion was found to dominate over electrostatic and inductive effects with some many-body charge transfer (Dobson type-A) effects needed to capture the most highly curved structures. Density functional methods that include type-A many-body effects were found to accurately describe the intermolecular interactions at a fraction of the cost of coupled-cluster simulations and these approaches were used to calculate the energies inside large carbon bowl and slit pores. The interaction energies inside the bowl pores were found to depend on the orientation of the hydrogen molecule. This rotational barrier, modeled as a quantum hindered rotor, could reproduce the peak splitting observed in inelastic neutron scattering experiments, with weak splitting arising from bowl-like fullerene pores and strong splitting from highly confining nanotubelike pores. Increasing the fraction of such curved pores in nanoporous carbons may therefore offer a pathway to enhance their hydrogen-storage capacity. Moreover, the preferential adsorption of ortho hydrogen on nanotubelike pores could enable the storage of high-density hydrogen without the need to remove heat produced during the ortho-para hydrogen conversion.

36 MATERIALS SCIENCE↗

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↗

DOE OSTI2026

Distributed Mafic Rock Resources for Carbon Mineralization in Arizona

Ex-situ carbon mineralization is a process by which CO2 is reacted with alkaline silicate minerals and rocks to produce stable carbonate materials, which can be used for other industrial processes. Arizona, U.S.A., hosts abundant surficial mafic rocks in three young volcanic fields, Geronimo-San Bernardino, San Francisco, and Springerville, and other distributed locations throughout the state. We created a Mafic Rock Resource Inventory (MRRI) that categorizes geochemical, physical, and textural characteristics of a diverse suite of surficial mafic rock samples and provide a benchmark reaction dataset parameterizing the temperature, pressure, and pH conditions best suited ex-situ mineralization in different rock types. MRRI data is publicly available online via a map-viewer. We establish two reaction condition sets, varied in temperature, pressure, and pH, where crystal-rich and glassy rocks reach maximum reaction extent and different carbonate phases are formed. Systematic ex-situ mineralization experiments on 21 diverse rock types show trends in geochemical, mineralogical, and reactivity behavior and establish maximum effective capture capacity. From this, scoria cones in three Arizona volcanic fields have a ~62 Gt effective CO₂ storage capacity with one of the fields having a ~42 Gt storage capacity in lava flows. Reactivity results have applications to alkaline mafic rock resources exposed globally, including producing additional effective storage capacity estimates and scaled commercialization of mafic rock ex-situ mineralization, should reaction extents be improved through advances in mineralization techniques. MRRI data were used to create a Direct Air Capture to Mineralization (DACM) systems model, technoeconomic analysis, and life-cycle assessment. These documents are presented as three appendices.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2023

Review of Carbon Support Coordination Environments for Single Metal Atom Electrocatalysts (SACS)

This topical review focuses on the distinct role of carbon support coordination environment of single-atom catalysts (SACs) for electrocatalysis. The article begins with an overview of atomic coordination configurations in SACs, including a discussion of the advanced characterization techniques and simulation used for understanding the active sites. A summary of key electrocatalysis applications is then provided. These processes are oxygen reduction reaction (ORR), oxygen evolution reaction (OER), hydrogen evolution reaction (HER), nitrogen reduction reaction (NRR), and carbon dioxide reduction reaction (CO 2 RR). The review then shifts to modulation of the metal atom-carbon coordination environments, focusing on nitrogen and other non-metal coordination through modulation at the first coordination shell and modulation in the second and higher coordination shells. Representative case studies are provided, starting with the classic four-nitrogen-coordinated single metal atom (M$-$N 4 ) based SACs. Bimetallic coordination models including homo-paired and hetero-paired active sites are also discussed, being categorized as emerging approaches. The theme of the discussions is the correlation between synthesis methods for selective doping, the carbon structure–electron configuration changes associated with the doping, the analytical techniques used to ascertain these changes, and the resultant electrocatalysis performance. In conclusion, critical unanswered questions as well as promising underexplored research directions are identified.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Equilibrium and non-equilibrium effects in high pressure phase transformations of carbon

The behavior of carbon in the range 1–100 GPa and 1–10 kK is central to problems in planetary interiors, inertial confinement fusion targets, and high-pressure synthesis of carbon-based materials, but experiments in this regime are difficult and often provide only indirect constraints on phase behavior. As a result, phase boundary loci, structure, and limits of metastability at high pressure remain uncertain. In this work, machine-learning enhanced atomistic simulations are used to address this knowledge gap. We determine the melt line up to 100 GPa, the graphite-diamond phase boundary up to the melt line, and analyze structure of the coexisting phases. We show that the coexisting liquid evolves smoothly with pressure without evidence for a first-order liquid–liquid transition. Orientation-resolved graphite melting simulations indicate that basal-plane interfaces develop a dewetting layer and undergo layer-by-layer melting, producing kinetic hysteresis and an apparent orientation dependence of the melt line. Non-equilibrium quenches from the melt are used to construct a kinetically limiting graphite–diamond phase boundary for rapid quenches from above the melt line, and show that graphite is metastable at pressures of up to ≈ 25 GPa. These results provide bounds on equilibrium and metastable behavior in carbon relevant for interpreting high-pressure experiments and for designing synthesis pathways to specific carbon microstructures.

Lyu, Yanjun [Department of Materials Science and E↗

DOE OSTI2026

Comparative Assessment of Battery Carbon Footprint Calculation Frameworks to Support U.S. Battery Manufacturing

A “battery passport” is a digital record that provides comprehensive information about an individual battery across its life cycle. This concept has been introduced by Battery Regulation (EU) 2023/1542 [1], which applies to batteries for electric vehicles (EVs), industrial batteries with a capacities greater than 2 kWh, and batteries for light means of transport (LMT) greater than 2kWh sold in the European Union (EU) market – impacting manufacturers and exporters across multiple jurisdictions globally. Among its reporting mandates, a key feature of battery passports is the requirement for a carbon footprint (CF) calculation methodology supported by enhanced data granularity to enable traceable and verifiable CF results. While no other jurisdictions have yet adopted formal battery passport requirements like the EU’s, some are developing CF calculation methods to comply with the EU Battery Regulation or are creating CF-related regulations that could evolve in a similar direction, reflecting the growing importance of battery CF guidelines for manufacturers seeking to remain competitive in global markets.

Zhang, Jingyi [Argonne National Laboratory (ANL), ↗

DOE OSTI2026

Carbon Tetrachloride Degradation Results for 200-ZP-1 Operable Unit

Carbon tetrachloride (CT) contamination in the 200-ZP-1 Operable Unit (OU) at the Hanford Site originated from large-volume discharges to the subsurface during plutonium production operations between 1955 and 1973. Contamination migrated through more than 70 meters of unsaturated sediment to reach the underlying unconfined aquifer, where it persists as a large and complex groundwater plume. The 200-ZP-1 OU Record of Decision (ROD) requires that groundwater CT concentrations be reduced to 3.4 µg/L within 125 years. Current groundwater modeling projections estimate that the existing pump-and-treat, even when combined with monitored natural attenuation (specifically hydrolysis), will not achieve this target within the designated timeframe. A fundamental contributor to this shortfall is the extremely slow rate of CT hydrolysis under Hanford aquifer conditions, which has been estimated to have a half-life of 630 years. If faster-acting biotic and abiotic degradation processes are operating within the aquifer, their contribution to CT mass reduction could have a meaningful impact. However, site-specific measurements of these processes and their rates have not previously been performed. This report documents the results of a two-phase laboratory investigation designed to characterize and quantify the capacity of site-specific 200-ZP-1 OU sediments and groundwater to support natural attenuation of CT through biotic and abiotic pathways. In this context, degradation capacity is defined as the intrinsic potential of the subsurface matrix to transform CT under optimized, controlled conditions. System capacity is evaluated in two ways: (1) as rate-limited capacity, which establishes the maximum kinetic velocity of CT transformation and is measured using half-lives and first order rate constants; and (2) as mass limited capacity, which defines the total contaminant mass the batch experimental system can degrade before reactants are exhausted, representing the maximum amount of contaminant the microbial community and reactive mineral phases can transform under the experimental conditions.

abiotic degradation↗

DOE OSTI2025

Carbon in GaN as a nonradiative recombination center

Trap-assisted nonradiative recombination has been shown to limit the efficiency of optoelectronic devices. While substitutional carbon (⁠C N ) has been suggested to be a nonradiative recombination center in GaN devices, a complete recombination cycle including the two charge-state transition levels has not been previously described. In this work, we investigate the trap-assisted recombination process due to C N in GaN, including multiphonon emission, radiative recombination, trap-assisted Auger–Meitner (TAAM) recombination as well as thermal emission of holes. Our study shows the key role of TAAM processes at the high carrier densities relevant for devices. We also reveal the carrier-density regimes where thermal emission and radiative recombination are expected to play an observable role. Our results highlight that carbon concentrations exceeding ~10 17 cm −3 can have a noticeable impact on device efficiency, not just in GaN active layers but also in InGaN and AlGaN. Furthermore, our comprehensive formalism not only offers detailed results for carbon but also provides a general framework for assessing the multiple processes that participate in trap-assisted recombination in semiconductors.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Cation-Diffusive Carbon Interlayers Stabilize Na Metal and Double the Current in Na-S Redox-Flow Batteries for Grid-Scale Energy Storage

The sodium-sulfur nonaqueous redox-flow batteries (Na-S NARFBs) using earth-abundant elements are highly attractive due to the low material cost and improved energy density for grid-scale energy storage. However, the low current performance, poor Na0/Na+ redox kinetics, and Na dendrite growth pose severe challenges. We introduce cation-diffusive layers (CDLs): thin and Na+ affinitive interlayers at the Na anode that direct Na+ transport and stabilize Na deposition. Benchmarking three archetypal materials—carbon paper (CP), glass microfiber paper (GF), and foam—across Na-Na and Na-Cu, and Na-S cells identifies CP as the optimum. CP reduces symmetric cell overpotential by more than 70%, achieves 98% Na plating-stripping efficiency, and doubles the Na-S cell current density from 0.5 to 1.0 mA cm−2 without sacrificing capacity or efficiency. Ex situ electrochemical and SEM/XPS analysis, combined with molecular dynamics (MD) studies, reveal that electron-rich carbon fibers disperse supporting salt aggregates, enrich near-surface Na+ density, and create ion transport pathways for fast Na0/Na+ exchange while mitigating membrane degradation. Because of the ion-centric mechanism, CDLs can be generalized to other metal-anode designs. Further, this work establishes CDL design rules—cationic affinity and appropriate micro/nanostructure—as a simple, scalable route to high-current, durable metal-anode flow batteries.

Wu, Wenda [ORNL] (ORCID:000900033307687X)↗

DOE OSTI2024

A holistic platform for accelerating sorbent-based carbon capture

Abstract Reducing carbon dioxide (CO 2 ) emissions urgently requires the large-scale deployment of carbon-capture technologies. These technologies must separate CO 2 from various sources and deliver it to different sinks 1,2 . The quest for optimal solutions for specific source–sink pairs is a complex, multi-objective challenge involving multiple stakeholders and depends on social, economic and regional contexts. Currently, research follows a sequential approach: chemists focus on materials design 3 and engineers on optimizing processes 4,5 , which are then operated at a scale that impacts the economy and the environment. Assessing these impacts, such as the greenhouse gas emissions over the plant’s lifetime, is typically one of the final steps 6 . Here we introduce the PrISMa (Process-Informed design of tailor-made Sorbent Materials) platform, which integrates materials, process design, techno-economics and life-cycle assessment. We compare more than 60 case studies capturing CO 2 from various sources in 5 global regions using different technologies. The platform simultaneously informs various stakeholders about the cost-effectiveness of technologies, process configurations and locations, reveals the molecular characteristics of the top-performing sorbents, and provides insights on environmental impacts, co-benefits and trade-offs. By uniting stakeholders at an early research stage, PrISMa accelerates carbon-capture technology development during this critical period as we aim for a net-zero world.

Science & Technology - Other Topics↗

DOE OSTI1969

Application of Nuclear Technology to Art Identification Problems: First Annual Report

Throughout the centuries, as man has become increasingly affluent, his interest in antiquities and objects of art, and the price he has been willing to pay for them, has increased. Inevitably, one result has been to attract the unscrupulous to the production and sale of counterfeit paintings, sculptures, and other works of art. The skill of forgers varies but often is highly sophisticated. However, dealers, museum curators, and other experts have also become more skillful in the detection of forgeries. Scientific tools of increasing sensitivity and sophistication have gradually been applied to the examination of the materials of art and archaeology. Such tools frequently support and render more reliable the judgment of the experts. The quality of forgeries may improve further as their makers become acquainted with the new methods of detection and in turn learn to circumvent or confound the methods. Therefore, the development of still more advanced methods of examination has great utility in the art world. This is particularly true if the ultimate effect is to make circumvention of the methods of examination so costly that the economic incentives for producing forgeries may be substantially reduced, if not eliminated.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2027

A multi-region approach for the analysis of porous materials and gas-solid reactions using USAXS-SAXS-WAXS: application to CaO carbonation

The reaction rate of gas-solid non-catalytic reactions is typically investigated using reactant conversion data over time and ex-situ measurements of the porous solid reactant textural properties; these data enable the experimental estimation of the initial intrinsic reaction rate, whereas the evolution of the textural properties and the reaction rate over time are evaluated theoretically using reaction models. In this work, a different methodology is presented, based on: a) in-situ time-resolved USAXS-SAXS-WAXS measurements of the solid sample, and b) a multi-region modeling approach; this methodology allows for the estimation of the textural properties and the intrinsic reaction rate at any time during the reaction. Referring to a reaction in which a solid product is obtained from a solid reactant and a gaseous reactant, the porous particle is described as consisting of several distinct regions with different microstructural properties, and both a gas-solid reaction model and a SAXS model are derived and applied to the carbonation of porous CaO. The proposed reaction model highlights the role of the inaccessible reactant and accurately predicts the solid reactant conversion versus time profile. The SAXS model accurately predicts the measured linear trends of the Porod invariant and of the pre-factor of the power law scattering profile versus CaO mass fraction; in the absence of chemical reactions, the proposed equations extend classical SAXS theory to porous materials containing macropores and nonporous solid phases in addition to standard nanoscale inhomogeneous regions.

CO2 solid sorbents↗

DOE OSTI2023

Correlating Impacts of Injected Fuels on Carbon Emissions in Blast Furnace with Computational Fluid Dynamics Modeling

A major challenge for steelmaking is the reduction of CO 2 emissions. In this regard, the blast furnace (BF) is critical due to the high associated CO 2 levels. This investigation assesses the impact of tuyere‐injected fuels on BF CO 2 emissions. Specifically, computational fluid dynamics results obtained previously at Purdue University Northwest are analyzed to obtain CO 2 emissions when natural gas (NG), syngas, hydrogen, or hydrogen/NG are injected. CO 2 emissions are compared with those produced when 95 kg of NG/thm is injected. Among these scenarios, the largest CO 2 reduction occurs when 102 kg of syngas/thm (COG feedstock #1) is injected at 973 K, reducing CO 2 by 190.6 kg thm −1 . The largest CO 2 reduction obtained with NG occurs when 130 kg thm −1 is injected at 600 K, reducing emissions by 65 kg thm −1 . H 2 injection also reduces CO 2 , but requires careful adjusting to reach stable operation. For instance, injecting 35 kg of H 2 /thm reduces CO 2 by 52 kg thm −1 . Increasing gaseous injection rates can significantly reduce CO 2 emissions, with fuel preheating providing an addendum, but high injection rates can lead to unstable operation. Furthermore, results show a correlation between CO 2 emissions and average temperature of shaft region for multiple fuels and injection conditions.

Metallurgy & Metallurgical Engineering↗

DOE OSTI2026

Cost and Carbon Intensity Implications of Coprocessing Sustainable Aviation Fuel at Petroleum Refineries

Sustainable aviation fuel (SAF) will play a critical role in decarbonizing the aviation industry. Among SAF production pathways, alcohol-to-jet (ATJ) stands out for its scalability, supported by abundant feedstock availability and a well-established bioethanol industry. However, significant reductions in SAF carbon intensity (CI) require the use of future feedstocks (e.g., cellulosic) whose adoption is hindered by high capital costs for feedstock processing and ethanol upgrading. Here, we evaluate the financial viability and environmental implications of integrating an ATJ SAF biorefinery within a petroleum refinery, utilizing miscanthus and switchgrass as example feedstocks. Three scenarios are evaluated: standalone (benchmark), colocated, and repurposing (coprocessing SAF within the petroleum refinery). Results show repurposing reduces baseline capital costs by 36% and SAF minimum selling price (MSP) by 12% to 8.14 USD·gal −1 ; the superior performance of repurposing is consistent across both feedstocks. Integration has a limited effect on SAF CI, which remains stable across scenarios, whereas using cellulosic feedstocks reduces CI by over 70% relative to corn, with baseline values of 17.01 g CO 2 e· MJ −1 for miscanthus and 12.23 g CO 2 e·MJ −1 for switchgrass. Global sensitivity analysis reveals MSP declines with greater coprocessing levels.

09 BIOMASS FUELS↗

DOE OSTI2025

Characterizing and modeling the mechanical behavior of an anion exchange membrane for carbon capture applications

A new direct air capture (DAC) technology uses a moisture swing (MS) process with anion exchange membranes, potentially offering a more energy-efficient way to remove CO₂ from the air. In this MS process, the membrane absorbs CO₂ as it dries and releases it when water is added. Understanding the mechanical behavior of these membranes is essential for improving the design and efficiency of DAC systems and prolonging sorbent lifetime. This study tested one anion exchange membrane, Fumasep’s FAA-3, under mechanical loading and various temperature and humidity conditions to measure its swelling, stiffness, strength, plastic deformation, and stress relaxation. Experimental results were used to identify a mechanical model for FAA-3 that can be used to predict the material’s nonlinear viscous behavior under various loads and environments. Unlike prior studies that assumed linear elastic behavior, this work incorporates humidity-dependent swelling, thermal expansion, and nonlinear viscoelasticity of FAA-3 in both the experiments and the model.

Direct air capture↗

DOE OSTI2026

Mechanistic origin of solvent-dependent thermal stability in sodiated Sn anodes for sodium-ion batteries

Understanding the thermal stability of high-energy density alloy anodes is critical for the safe deployment of sodium-ion batteries (SIBs). Here, accelerating rate calorimetry (ARC), post-mortem characterizations, and density functional theory (DFT) calculations are combined to understand the thermal reactivity of fully sodiated Sn, Sn-hard carbon (HC) blends, and HC anodes in carbonate- and ether-based electrolytes. ARC measurements show that propylene carbonate (PC) causes earlier self-heating rate (SHR) onset and higher reactivity than tetraethylene glycol dimethyl ether (TEGDME), indicating inferior thermal stability. Sodiated Sn exhibits better thermal stability than sodiated HC, while Sn-HC blends show intermediate behavior that improves with increasing Sn content. Post-ARC analyses reveal desodiation of Na15Sn4 to metallic Sn with particle coalescence, whereas Sn-HC blends and HC retain finer morphologies. PC promotes Sn oxidation to SnO, while TEGDME suppresses oxide formation; NaPF6-containing electrolytes additionally form NaF. DFT calculations show that PC adsorption lowers Na extraction energy and enhances interfacial electronic interactions, facilitating Na release and reductive decomposition. These results establish a direct correlation between solvent-dependent reaction pathways and thermal stability in SIB alloy anodes.

Accelerating rate calorimetry↗

DOE OSTI2026

Divergent carbon use efficiency-growth rate tradeoff in popular biological growth models

Carbon use efficiency (CUE) is an important trait emerging from processes regulating biological growth. CUE can be computed either based on the growth of structural biomass or total biomass divided by substrate uptake rate. Nonequilibrium thermodynamics and observations suggest that, for an exponentially growing population of cells, structural biomass CUE should first increase, then peak, and finally decrease with specific growth rate; meanwhile, total biomass CUE increases asymptotically with specific growth rate. We compared predictions from six popular models that are often used for plant and microbial growth in existing ecosystem models. We found that, for an exponentially growing population of biological cells, (1) the source-driven Pirt and Compromise models predict that structural biomass CUE increase asymptotically with growth rate; (2) the apparent sink-driven modified Droop model predicts that structural biomass CUE decreases with growth rate; and (3) the sink-driven variable internal storage model and two dynamic energy budget models predict that structural biomass CUE first increases, then peaks, and finally decreases with growth rate. Moreover, the modified Droop model predicts that total biomass CUE is constant with growth rate, while all other five models predict that total biomass CUE increases with growth rate asymptotically. For non-exponential biological growth, we show that there is no static relationship between total biomass CUE or structural biomass CUE with respect to either growth rate or temperature. Therefore, we contend that biological growth models should explicitly represent interactions between substrate acquisition, substate transformation, and maintenance respiration to better capture observed CUE dynamics, and the sink-driven model should be preferred for general ecosystem biogeochemistry modeling.

Tang, Jinyun [Lawrence Berkeley National Laborator↗

DOE OSTI2026

Are There Opportunities To Re-Think How We Manufacture Synthetic Graphite?

This manuscript contributes a Viewpoint article to ACS Sustainable Resource Management and discusses the graphite supply chain, growing mismatch between graphite demand and global manufacturing capacity, current graphite manufacturing technologies, and different feedstocks.

alternative carbon feedstocks↗