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DOE OSTI2025

Considerations for Maritime Nuclear Technologies, Economic Viability and Public Acceptance

The Maritime Nuclear Application Group (MNAG) is a working group convened by the National Reactor Innovation Center at Idaho National Laboratory (INL), the American Bureau of Shipping, and Morgan, Lewis, and Bockius LLP. This report documents an MNAG examination of considerations relevant to implementing nuclear technology in commercial maritime applications. In general, two types of use case are examined: maritime nuclear power plants and nuclear reactors used on board shipping vessels for propulsion and other ship needs. The report finds that there may be economic benefits related to maritime nuclear technologies, including the flexible deployment of maritime nuclear reactors, which would allow them to complement land-based nuclear projects, and operational differences for nuclear cargo ships that may lead to an overall increase in revenue. High-level analyses in this report show that, based on general small modular reactor and microreactor cost estimates developed by INL, maritime nuclear reactors may be economically competitive for electricity production in remote regions and for use in the propulsion of large cargo ships. Besides economic viability, public acceptance will be key to implementing maritime nuclear technologies. The report discusses the public’s current perception of nuclear technologies. Engaging with the public will be important to improving this perception. The report discusses some key benefits and risks associated with maritime nuclear technologies. Benefits include the creation of jobs, the production of reliable energy, and the potential to improve air quality. Risks that concern the public are the potential for radioactive releases during operation and decommissioning, as well as those related to waste management. Communicating the benefits and the risks of maritime nuclear technologies will be essential to improving public perception.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Understanding and Predicting the Spatially Resolved Adsorption Properties of Nanoporous Materials

Using knowledge from statistical thermodynamics and crystallography, we develop an image–image translation model, called SorbIIT, that uses three-dimensional grids of adsorbate–adsorbent interaction energies as input to predict the spatially resolved loading surface of nanoporous materials over a broad range of temperatures and pressures. SorbIIT consists of a closed-form differential model for loading-surface prediction and a U-Net to generate spatial differential distributions from the energy grids. SorbIIT is trained using the energy grids and adsorbate distributions (obtained from high-throughput simulations) of 50 synthesized and 70 hypothetical zeolites and applied for predicting the adsorption of carbon dioxide, hydrogen sulfide, n-butane, 2-methylpropane, krypton, and xenon in other zeolites from 256 to 400 K. In conclusion, employing a quadratic isotherm model for the local differentiation, SorbIIT yields mean R 2 values of 0.998 for total adsorption and 0.6904 for local adsorption with a resolution of 0.2 Å, and a value of 0.721 for the structural similarity of the local loading distribution.

Sun, Yangzesheng [Univ. of Minnesota, Minneapolis,↗
DOE OSTI2024

A Quantitative Phase Analysis by Neutron Diffraction of Conventional and Advanced Aluminum Alloys Thermally Conditioned for Elevated-Temperature Applications

As the issue of climate change becomes more prevalent, engineers have focused on developing lightweight Al alloys capable of increasing the power density of powertrains. The characterization of these alloys has been focused on mechanical properties and less on the fundamental response of microstructures to achieve these properties. Therefore, this study assesses the quality of the microstructure of two high-temperature Al alloys (A356 + 3.5RE and Al-8Ce-10Mg), comparing them to T6 A356. These alloys underwent thermal conditioning at 250 and 300 °C for 200 h. Time-of-flight neutron diffraction experiments were performed before and after conditioning. The phase evolution was quantified using Rietveld refinement. It was found that the Si phase grows significantly (13–24%) in T6 A356, A356 + 3.5RE, and T6 A356 + 3.5RE alloys, which is typically correlated with a reduction in mechanical properties. Subjecting the A356 3.5RE alloy to a T6 heat treatment stabilizes the orthorhombic Al4Ce3Si6 and monoclinic β-Al5FeSi phases, making them resistant to thermal conditioning. These two phases are known for enhancing mechanical properties. Additionally, the T6 treatment reduced the vol.% of the cubic Al20CeTi2 and hexagonal ᴨ-Al9FeSi3Mg5 phases by 13% and 23%, respectively. These phases have detrimental mechanical properties. The Al-8Ce-10Mg alloy cubic β-Al3Mg2 phase showed significant growth (82–101%) in response to conditioning, while the orthorhombic Al11Ce3 phase remained stable. The growth of the beta phase is known to decrease the mechanical properties of this alloy. These efforts give valuable insight into how these alloys will perform and evolve in demanding high-temperature environments.

Chemistry↗
DOE OSTI2026

Hybrid Power Purchase Agreements for Flexible 24/7 Energy Delivery – A Comprehensive Review of Current Practices and Research Pathways

Power Purchase Agreements (PPAs) are becoming increasingly preferred among large energy consumers, such as data centers, to secure cost-effective energy and meet accelerating demand growth. Traditionally, variable renewable energy (VRE)-based PPAs operate on a pay-as-produced basis, balancing supply and demand for a relatively longer duration (e.g., annually). However, the focus is shifting toward matching supply and demand on an hourly basis to fully meet energy needs. This shift requires the integration of flexible energy resources, such as hydropower, thermal generation, and energy storage, to complement VRE sources like wind and solar, forming the foundation for 24/7 PPA. This work contributes by: (i) reviewing emerging market trends and current practices in PPA procurement, supported by data on PPA prices and technology portfolios; (ii) synthesizing the existing literature on modeling approaches for contract pricing, quantities, hybrid resource procurement, and risk management in 24/7 PPA design, while identifying key research gaps; and (iii) proposing an integrated 24/7 PPA design framework along with two contracting mechanisms from the perspectives of both PPA providers and consumers. The proposed framework highlights critical modeling challenges, risk-allocation issues, and future research opportunities for 24/7 PPA design.

24/7↗
DOE OSTI2026

Project Development of an Electrochemical Denitration and Caustic Generation System for HLW Pretreatment at Hanford - 26350

An engineering-scale electrochemical processing skid is proposed to perform the denitration of Hanford tank waste, which would help to mitigate a key process concern with the direct feed processing of the Hanford Tank Waste Treatment and Immobilization Plant (WTP). The reduction of nitrates and organic compounds in the waste feed will directly reduce hazardous NOx and ammonia gases generated during the vitrification process, which in turn will aid in addressing potential regulatory and safety challenges associated with processing large volumes of tank waste. This paper highlights the past legacy work, project layout, accomplishments from Phase 1 and research and development envisioned for Phase 2. An innovative electrochemical denitration and caustic generation (EDCGe) process was demonstrated for the pretreatment of tank waste at the Savannah River Site (SRS) in the early 2000s. The denitration electrolyzer, off-gas abatement system, and caustic generator electrolyzer are being developed with the intent that the denitration electrolyzer will convert nitrate and nitrite anions to nitrogen gas while also yielding other gaseous byproducts, which may include N2O, NH3, VOCs, and H2. The gaseous byproducts will be managed via a tandem off-gas catalyst-bed treatment system. The caustic generation electrolyzer will recycle NaOH from the feed to produce a clean caustic stream for use within the batching tanks at Hanford, aiding in the preparation of waste for WTP. The reduction in hazardous emissions and improved waste treatment processes provides a robust solution for nuclear waste management, contributing to environmental safety and regulatory compliance. The EDCGe technology is being adapted, modified, and updated for the preparation of the Direct Feed-High Level Waste (DF-HLW) flowsheet at Hanford. Phase 1 demonstrated a bench-scale proof-of-concept for reactions involving the denitration electrolyzer and gas phase abatement of ammonia. The electrochemical technology is drawing on the scientific outcomes that were reported in the legacy work. The results from Phase 1 demonstrated the viability of the EDCGe system in reducing the nitrogen species of simple non-radioactive waste simulants. Commercially available alloys used as electrode materials and membranes are being studied for the denitration and caustic generation electrolyzers. The continuation of this project holds promise for broader applications, such as energy-efficient ammonia production, and contributes significant advancements in nuclear waste management. Additional material discovery has been investigated into ceramic Na super ion conductive (NaSICON) materials and off-gas abatement catalyst discovery. NaSICON is of interest for selective transport of Na within the electrolyzers to make a clean caustic stream. Future integration and optimization efforts, informed by Phase 1 results and ongoing research, will continue to drive advancements in nuclear waste management technology. The technology developed for the EDCGe treatment of tank waste will also have broader potential to inform other fields, such as energy-efficient ammonia production, as well as ammonia abatement catalysis through the lessons learned in electrochemical nitrate reduction. The applications and benefits of this research extend beyond Hanford and the Savannah River Site, supported by a collaborative team of scientists and engineers from national labs, academia, and industry, ensuring a comprehensive approach to solving complex waste treatment challenges. The team is leveraging advanced electrochemical technologies, machine learning, novel catalysts tailored for gaseous nitrogen species, and cutting-edge reactor systems to enhance the process efficiency and effectiveness of the denitration process.

Rodene, Dylan [Savannah River National Laboratory ↗
NASA NTRSDate not supplied

In-Situ Scanning Electron Microscope Experiments for Microscale Mechanical Testing and Validated Modeling of Fiber Reinforced Thermoplastics

A novel, in-situ, scanning electron microscope (SEM) mechanical testing capability for materials at the microscale which provides experimental validation to a machine learning (ML) toolset for full-field validation of physics-based micromechanics models is being developed by researchers at NASA Glenn Research Center. These are enabling technologies for the integration of multiscale digital twins for materials into system level models which will result in the improved performance, material discovery, reduced production cost and time, rapid characterization, and prognostic structural health monitoring (SHM) for materials and structures for extreme environments in support of NASA space exploration missions. In order to bridge the material structure-to-system gap for digital twins, physics-based models must be experimentally validated at multiple length scales. Seminal microscale experiments, conducted at the Air Force Research Laboratory (AFRL), were limited to transverse compression of single-layer, unidirectional thermoset polymer matrix composite (PMC) micropillar specimens [1]. The early phases of the current project followed those initial results and setup to reproduce the compression testing of PMC material on the custom-built piezoelectric actuated micromechanical testing rig built by MicroTesting Solutions LLC. In this work, samples of thermoplastic PMC material were first machined into 3 mm cubes, and then further machining and final milling was done using a Focused Ion Beam (FIB). The initial experiment was done on a pillar roughly 20 µm x 20 µm x 40 µm tall. Additional pillars were milled with final sizes ranging from 20 µm x 20 µm x 40 µm tall to 40 µm x 40 µm x 65 µm tall. A speckle pattern for in-situ full-field measurements using Digital Image Correlation (DIC) was applied with platinum, which was coated on the surface, and then the FIB was used to mill away some of the coating to produce an irregular pattern of Pt on the pillar surface. The samples were loaded into the custom testing rig and placed into the SEM and loaded under compression until failure. Images were collected in the SEM during testing. Post-processing of the images was conducted using DIC to obtain full-field displacement and strain measurements elucidating the role of the matrix as well as fiber-fiber interaction at the microscale within the composite subjected to compression loading well into the non-linear regime of the material. Moreover, the evolution of fiber-matrix debonding and matrix cracking is observed in-situ at the microscale. This data, along with images segmented with a newly developed ML toolset [2], was used to create and validate physics-based micromechanics models. An image of the failed micropillar is shown in Figure 1. The techniques developed in the initial compression experiment was tailored to the validation needs of the models and expanded to include different sized samples as well as possibly tension and fatigue.

Laura Wilson↗
DOE OSTI2025

Electron Inversion and Tunneling at Silicon Thermal Oxide Interfaces for Solar-Driven Molecular Catalysis to Syngas

Semiconductor photoelectrodes are regularly coupled to solid-state heterogeneous catalysts to perform solar-driven reduction of CO 2 . Less frequently, molecular catalysts are employed to better control the reactivity toward desired products, yet the development of robust semiconductor/molecule interfaces has proven challenging. Here, we demonstrate that a 2–3 nm thermal oxide layer on Si exhibits stability in aqueous solution, high photovoltage, and a photocurrent density of ∼10 mA/cm 2 for the solar-driven photoelectrochemical reduction of a homogeneous molecular catalyst, producing syngas with an ∼2:1 H 2 to CO ratio. Because of a low defect density, the oxide interface forms an electron inversion layer with metal-like electron density at cathodic potentials. This inversion layer facilitates electron transfer to redox-active molecules via tunneling even if the molecule’s reduction potential is beyond the semiconductor’s conduction band edge. Using an electrolyte solution composed of a homogeneous cobalt bis(terpyridine) catalyst in a water/organic solvent mixture, stable photoelectrochemistry was observed under 1-sun illumination, exhibiting an ∼30% Faradaic efficiency for CO that was similar to a glassy carbon electrode under comparable conditions. Furthermore, the results demonstrate that an ultrathin thermal oxide interface is a robust platform for development of aqueous-stable, molecule-driven photoelectrocatalysis.

Catalysts↗
DOE OSTI2026

Solid neon as a noise-resilient host for electron qubits above 100 mK

Solid neon can be used as a solid host for single-electron qubits. At temperatures of around 10 mK, electron-on-solid-neon charge qubits exhibit long coherence times and high operation fidelities. However, a systematic characterization of the noise features of such systems is needed for the development of scalable quantum information architectures. Here, in this work, we show that solid neon can be used as a noise-resilient host for electron qubits above 100 mK. We examine the resilience of solid neon against charge and thermal noise when electron-on-solid-neon charge qubits are operated away from the charge-insensitive sweet spot and at elevated temperatures. We show that the extracted high-frequency charge noise density of electron-on-solid-neon qubits, projected as voltage fluctuations on nearby electrodes, is between 10 −4 μV 2 Hz −1 and 10 −6 μV 2 Hz −1 at 0.01 MHz to 1 MHz, which is comparable to common semiconductor hosts. We also show that the electron-on-solid-neon charge qubits operating at frequencies of around 5 GHz can maintain echo coherence times of over 1 μs at temperatures up to 400 mK.

42 ENGINEERING↗
NASA NTRS1994

Review of European Microgravity Measurements

AA In a French/Russion cooperation, CNES developed a microgravity detection system for analyzing the Mir space station micro-g-environment for the first time. European efforts to characterize the microgravity (1/9) environment within a space laboratory began in the late seventies with the design of the First Spacelab Mission SL-1. Its Material Science Double Rack was the first payload element to carry its own tri-axial acceleration package. Even though incapable for any frequency analysis, the data provided a wealth of novel information for optimal experiment and hardware design and operations for missions to come. Theoretical investigations under ESA contract demonstrated the significance of the detailed knowledge of micro-g data for a thorough experiment analysis. They especially revealed the high sensitivity of numerous phenomena to low frequency acceleration. Accordingly, the payloads of the Spacelab missions D-1 and D-2 were furnished with state-of-the-art detection systems to ensure frequency analysis between 0.1 and 100 Hz. The Microgravity Measurement Assembly (MMA) of D-2 was a centralized system comprising fixed installed as well as mobile tri-axial packages showing real-time data processing and transmission to ground. ESA's free flyer EURECA carried a system for continuous measurement over the entire mission. All EURECA subsystems and experimental facilities had to meet tough requirements defining the upper acceleration limits. In a French/Russion cooperation, CNES developed a mi crogravity detection system for analyzing the Mir space station micro-g-environment for the first time. An approach to get access to low frequency acceleration between 0 and 0.02 Hz will be realized by QSAM (Quasi-steady Acceleration Measurement) on IML-2, complementary to the NASA system Spacelab Acceleration Measurement System SAMS. A second flight of QSAM is planned for the Russian free flyer FOTON.

H Hamacher↗
DOE OSTI2026

Knowledge-guided learning with curated prior genetic biomarkers for robust model interpretation

Abstract Motivation Knowledge-guided learning offers effective and robust model training strategies in data-scarce settings by incorporating established domain knowledge, thereby enhancing generalization, robustness, and interpretability. By contrast, conventional deep learning approaches rely purely on data-driven learning, which can limit robust model interpretability, particularly in high-dimensional settings with limited size samples. In computational biology, knowledge-guided learning has primarily leveraged network- and structural-based knowledge, leading to biologically interpretable representations and enhanced predictive performance compared to conventional approaches. However, curated biomarkers, one of the most accessible forms of biological knowledge, remain largely unexplored within knowledge-guided paradigms. Results In this study, we propose a model-agnostic training paradigm, Biomarker-driven Explainable Prior-guided Learning (BioExPL), that can be applied to any neural networks that incorporates curated prior knowledge. BioExPL enforces neural networks to reflect curated biomarker priors in their latent representations through a novel knowledge-alignment loss. BioExPL consistently demonstrated significantly improved predictive performance and enhanced model interpretability with minimized computational overhead in simulation studies and intensive experiments on multiple cancer datasets. BioExPL not only integrates prior curated knowledge into the model but also accurately identifies unknown associated signals additionally. BioExPL is model-agnostic and domain-independent, enabling its integration into diverse neural network architectures. Availability and implementation The open-source is publicly available at: https://github.com/datax-lab/BioExPL.

Baek, Beomsu [Department of Computer Science, Univ↗
NASA NTRS2026

Thermal Considerations for 2039 Opposition Class Nuclear Electric Propulsion/Chemical Propulsion Crewed Mars Mission

The high specific impulse (Isp) of Nuclear Electric Propulsion (NEP) technology offers the potential for advanced space mission capabilities. However, the five critical technology elements of NEP vehicles have yet to prove technical maturity levels for consideration into mission design. In response to the critical reviews by the NASA Engineering and Safety Center (NESC) and the National Academies of Sciences, Engineering, and Medicine (NASEM), NASA’s Space Nuclear Propulsion (SNP) project created an NEP Technology Maturation Plan (TMP) for focused development of NEP technology. The TMP called for a coordinated set of technology development efforts to meet this objective. The Modular Assembled Radiators for NEP VehicLes (MARVL) Early Career Initiative (ECI) project was initiated to develop a portion of the fifth Critical Technology Element (CTE) of the NEP vehicle: the Primary Heat Rejection Subsystem (PHRS). A target application of a 2039 human-rated Mars mission was outlined in the TMP. For the outlined mission, a NEP vehicle will experience several thermal environments which will impact the design and operation of the PHRS. To maintain radiator temperatures within the required effective temperature range, the effect of natural, induced, and NEP internally generated heat loads on the radiator panel must be well understood. Furthermore, this analysis is critical for analyzing the influence of various orientations and positions of the NEP vehicle relative to nearby celestial bodies throughout the mission. This study conducted a complete enveloping analysis of the thermal environments influencing the NEP vehicle throughout the mission. Thermal analysis was conducted for the radiator panels based on the defined mission environments. This thermal analysis concludes with the selection of ideal radiator orientations for the NEP vehicle, and the identification of worst case hot and cold environmental sink temperatures throughout the mission. For the target application, the environmental sink temperature while the reactor is powered OFF or powered ON ranges from 30 K to 353 K and 2.7 K to 243 K respectively. When considering interplanetary space, the minimum environmental sink temperature when the reactor is powered OFF and the radiators are oriented “edge to Sun” is 2.7 K. The environmental thermal models generated in this study will be used for future studies with the full vehicle system model. The environmental sink temperature curves generated will be used for future radiator and component analysis to predict transient performance in the space environment. The environmental sink temperature and heat rejection capability curves will inform the trade between commissioning orbits that are in consideration. The model may also serve as a useful tool as reference for future crewed space missions, missions involving radiators or temperature sensitive equipment, or other missions requiring analysis of natural orbital thermal environments.

Nuclear Electric Propulsion↗
NASA NTRSDate not supplied

Thermal-Fluid Analysis of a Liquid-Cooled Battery Module for Electrified Aircraft

The development of safe, energy-dense batteries is critical to advancing hybrid electric and fully electrified aircraft propulsion. Achieving this capability requires a thermal management system that can maintain battery performance and safety under demanding operational conditions. The objective of this project is to support the maturation of next-generation lithium-ion batteries for electrified aircraft by conducting performance testing on integrated battery modules, specifically a 2-cell series configuration module housed within an aluminum enclosure. Designed to operate at a nominal 7.2 V with discharge rates up to 2.5C, the module will eventually be used to power an electric motor and DC-DC converter, generating substantial thermal loads that must be effectively managed to increase the usable energy and power density of electrified aircraft. To address these thermal challenges, this study presents the development and thermal-fluid analysis of a liquid-cooled thermal management system. While the full aircraft architecture utilizes an eight-string configuration, the present work evaluates a representative single-string water coolant loop to characterize baseline performance. The active cooling loop circulates water through a reservoir, pump, the battery module, and a variable area flow meter. Key performance metrics including component-level temperatures, mass flow rates, and pressure drops are quantified across the loop. Across discharge rates ranging from 0.5C to 2.5C, the active thermal loop consistently and effectively removed heat from the module, validating the design approach and confirming readiness for further development. The validated thermal performance indicates a path toward scalable battery modules that could enable energy and power dense systems for hybrid electric aircraft.

Electrified Aircraft↗
DOE OSTI2024

Prediction of BiS2-type pnictogen dichalcogenide monolayers for optoelectronics

Abstract In this work, we introduce a 2D materials family with chemical formula MX 2 (M={As, Sb, Bi} and X={S, Se, Te}) having a rectangular 2D lattice. This materials family has been predicted by systematic ab-initio structure search calculations in two dimensions. Using density-functional theory and many-body perturbation theory, we study the structural, vibrational, electronic, optical, and excitonic properties of the predicted MX 2 family. Our calculations reveal that the predicted SbX 2 and BiX 2 monolayers are stable while the AsX 2 layers exhibit an in-plane ferroelectric instability. All materials display strong excitonic effects and good optical absorption within the infrared-to-visible range. Hence, these monolayers can harvest solar energy and serve in optoelectronics applications. Furthermore, our results indicate that exfoliation of the predicted MX 2 monolayers from their bulk counterparts is experimentally viable.

Materials Science↗
NASA NTRS2003

An Overview of the NASA Aerospace Flight Battery Systems Program

The NASA Aerospace Flight Battery Systems Program is an agency-wide effort aimed at ensuring the quality, safety, reliability and performance of flight battery systems for NASA applications. The program provides for the validation of primary and secondary cell and battery level technology advances to ensure their availability and readiness for use in NASA missions. It serves to bridge the gap between the development of technology advances and the realization and incorporation of these advances into mission applications. The program is led by the Glenn Research Center and involves funded task activities at each of the NASA mission centers and JPL. The overall products are safe, reliable, high quality batteries for mission applications. The products are defined along three product lines: 1. Battery Systems Technology - Elements of this task area cover the systems aspects of battery operation and generally apply across chemistries. This includes the development of guidelines documents, the establishment and maintenance of a central battery database that serves a central repository for battery characterization and verification test data from tests performed under the support of this program, the NASA Battery Workshop, and general test facility support. 2. Secondary Battery Technology - l h s task area focuses on the validation of battery technology for nickel-cadmium, nickel-hydrogen, nickel-metal-hydride and lithium-ion secondary battery systems. Standardized test regimes are used to validate the quality of a cell lot or cell design for flight applications. In this area, efforts are now concentrated on the validation and verification of lithium-ion battery technology for aerospace applications. 3. Primary Battery Technology - The safety and reliability aspects for primary lithium battery systems that are used in manned operations on the Shuttle and International Space Station are addressed in the primary battery technology task area. An overview of the task areas supported under this program will be presented.

Manzo, Michelle A.↗
DOE OSTI2024

Insulator‐to‐Metal Transition and Isotropic Gigantic Magnetoresistance in Layered Magnetic Semiconductors

Magnetotransport, the response of electrical conduction to external magnetic field, acts as an important tool to reveal fundamental concepts behind exotic phenomena and plays a key role in enabling spintronic applications. Magnetotransport is generally sensitive to magnetic field orientations. In contrast, efficient and isotropic modulation of electronic transport, which is useful in technology applications such as omnidirectional sensing, is rarely seen, especially for pristine crystals. Here a strategy is proposed to realize extremely strong modulation of electron conduction by magnetic field which is independent of field direction. GdPS, a layered antiferromagnetic semiconductor with resistivity anisotropies, supports a field-driven insulator-to-metal transition with a paradoxically isotropic gigantic negative magnetoresistance insensitive to magnetic field orientations. This isotropic magnetoresistance originates from the combined effects of a near-zero spin–orbit coupling of Gd 3+ -based half-filling ƒ-electron system and the strong on-site f – d exchange coupling in Gd atoms. These results not only provide a novel material system with extraordinary magnetotransport that offers a missing block for antiferromagnet-based ultrafast and efficient spintronic devices, but also demonstrate the key ingredients for designing magnetic materials with desired transport properties for advanced functionalities.

36 MATERIALS SCIENCE↗
DOE OSTI2023

A Self‐Healing System for Polydicyclopentadiene Thermosets

Self-healing offers promise for addressing structural failures, increasing lifespan, and improving durability in polymeric materials. Implementing self-healing in thermoset polymers faces significant manufacturing challenges, especially due to the elevated temperature requirements of thermoset processing. To introduce self-healing into structural thermosets, the self-healing system must be thermally stable and compatible with the thermoset chemistry. This article demonstrates a self-healing microcapsule-based system stable to frontal polymerization (FP), a rapid and energy-efficient manufacturing process with a self-propagating exothermic reaction (≈200 °C). A thermally latent Grubbs-type complex bearing two N-heterocyclic carbene ligands addresses limitations in conventional G2-based self-healing approaches. Under FP's elevated temperatures, the catalyst remains dormant until activated by a Cu(I) co-reagent, ensuring efficient polymerization of the dicyclopentadiene (DCPD) upon damage to the polyDCPD matrix. The two-part microcapsule system consists of one capsule containing the thermally latent Grubbs-type catalyst dissolved in the solvent, and another capsule containing a Cu(I) coagent blended with liquid DCPD monomer. Using the same chemistry for both matrix fabrication and healing results in strong interfaces as demonstrated by lap-shear tests. In an optimized system, the self-healing system restores the mechanical properties of the tough polyDCPD thermoset. Self-healing efficiencies greater than 90% via tapered double cantilever beam tests are observed.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Dual atom catalysts for rapid electrochemical reduction of CO to ethylene

Strong CO adsorption and facile CO dimerization are the key challenges in electrochemical CO2 reduction towards multi-carbon (C2+) products. We recently showed that CoPc immobilized on a single-walled carbon nanotube can selectively reduce CO2 to methanol. This is enabled through molecular strain, which dramatically improves the CO adsorption energy to CoPc, which in turn facilitates methanol formation. We now examine the extended Phthalocyanine (PcEx) dual atom catalyst (DAC), which is intrinsically strained and contains two catalyst centers, making it a candidate for reducing CO to C2+ products. Using Quantum Mechanics (QM), we screened 20 elements embedded in the PcEx, seeking catalysts with weak hydrogen binding, strong CO binding, and facile CO dimerization. We identi>ied Fe, Ru, Co, and Ir as the best performers and subsequently evaluated the entire CO to C2H4 mechanism (9 steps) using each of these elements as catalysts. In terms of limiting potential and overall exergonicity, we identi>ied CoPcEx as the best catalyst, followed by IrPcEx. We then examined the full CO to C2H4 mechanism on the bimetallic IrCoPcEx catalyst using grand canonical QM to obtain the reaction energetics as a function of applied potential. We conclude that the bimetallic IrCoPcEx is most promising for ef>iciently converting CO to ethylene.

Musgrave, Charles B.↗