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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Decarbonizing nitrogen fertilizer production via the electrochemical nitrogen oxidation reaction

Nitric acid is an important commodity chemical with extensive applications in both agricultural and industrial sectors. However, current production methods involve a combination of the Haber–Bosch and Ostwald processes, which are both energy and carbon emission intensive. The electrochemical nitrogen oxidation reaction (NOR) to produce nitric acid or nitrates shows great potential as an environmentally friendly method for producing fertilizers under mild conditions. The key to progress in this field lies in understanding the fundamental mechanistic insights and establishing robust experimental methods, which is essential for the efficient design and synthesis of electrocatalysts for NOR. Additionally, poor gas mass transport in conventional electrochemical reactors at present lead to lower NOR activity, thereby limiting the progress in this field. In this work, we present a synergistic computational and experimental approach to map out the potential chemical and electrochemical steps and determine the energetics on PtO 2 catalyst to gain mechanistic insights into NOR. Here, this study marks the first attempt to perform NOR in a vapor-fed reactor designed using advanced (additive) manufacturing. The vapor-fed reactor significantly improved the N 2 mass transport to the catalyst, allowing us to report the highest rate for nitrate production to date at 3.3 μmol cm -2 h -1 at 2.01 V vs RHE.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2025

A control-inspired approach for energy transition planning under uncertainty

As the global carbon footprint continues to grow, many countries are implementing carbon emission reduction policies which have incentivized the expansion of low-carbon and renewable technologies. However, the speed and scale of deployment falls short of that needed to meet climate goals. Energy system models serve as key tools for guiding investment decisions and helping policymakers evaluate the effects of various policies on the development of an energy system. This study focuses on the energy system of the United States and builds upon prior work by incorporating more geographic granularity to account for the trade of commodities and addresses transmission congestion through electricity price adjustments. Furthermore, real-world characteristics, such as delays in constructing new liquid fuel production and electricity generation facilities, are integrated using a sequential decision-making approach that better reflects how decisions can be updated as uncertainties unfold. Results demonstrate that stochastic programming combined with sequential decision-making produces energy transition pathways that are robust to multiple uncertain futures. Additionally, considering real-world characteristics significantly impacts the deployment of renewable technologies and the ability to meet carbon emission reduction goals while also reliably meeting demand. These findings highlight the importance of accounting for uncertainty and real-world characteristics to avoid overly optimistic projections in energy system planning.

energy systems↗
DOE OSTI2025

Capacity optimization of nuclear power integration to meet dynamic industrial demand

To decarbonize their industrial facilities, The Dow Chemical Company has collaborated with Idaho National Laboratory (INL) to study the integration of nuclear power with an industrial chemical facility. Using Holistic Energy and Resource Optimization Network developed at INL for optimizing and analyzing integrated energy systems, a nuclear microreactor system was sized and evaluated for dynamic dispatch to Dow Silicones Corporation’s Carrollton, KY (USA) site for iloxane production. It was found that a 180 MW th system (12 × 15MW th ) with 75.1 MWh th of thermal energy storage could provide heat and power to the chemical facilities. In the process, this would reduce electricity imports by 99.9 % and reduce the Scope 1 and 2 emissions of the site by 292,100 tonnes CO 2 /yr (98.8 %). The primary novelty of this work is a first of a kind design and optimization of a microreactor powered integrated energy system to provide heat and power to a chemical plant using real plant data. This analysis will pave the way for future studies using dispatchable clean energy sources to reduce carbon emissions and commodity industries’ reliance on fossil fuels.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Design and optimization of a modular hydrogen-based integrated energy system to maximize revenue via nuclear-renewable sources

Here, this paper demonstrates a novel modular distributed framework that uses optimal energy-dispatching strategies to enable greater flexibility and profitability in nuclear-renewable integrated energy systems (NR-IES). Hydrogen is used as a commodity in this framework since its production can improve grid stability and system operational flexibility, decarbonize heavy industry, and create an additional revenue stream for electricity generators, particularly nuclear power plants with high operational expenses. The proposed solution addresses the challenges associated with merging multiple software and services from various domains by using functional mock-up units (FMU) to co-simulate diverse subsystems designed in various platforms. The tightly coupled integrated energy system (IES) is optimized to maximize revenue by utilizing the deep reinforcement learning (DRL) technique to make smart dispatching decisions based on variable electricity prices and the availability of renewable energy. Proximal policy optimization (PPO) algorithm is used in training and testing the DRL agent. Over a period of 120 days, the proposed hydrogen-based IES framework showed about 10% revenue boost compared to a non-hydrogen generating baseline IES while also providing an easily-adoptable framework which can help to improve the flexibility of future generation nuclear power plants.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2025

Ultra-high efficiency hydrogen production using a large-scale solid oxide electrolysis cell system

Efficient and cost-effective production of clean hydrogen is key to decarbonizing the production of hard-to-abate industries, such as chemicals, fuels, steel, cement and many other commodities that form the basis of modern societies. High-temperature steam electrolysis (HTSE) has recently become commercially available and offers opportunities for producing hydrogen at higher efficiency and lower cost than competing low temperature technologies. In this work, we report world record setting hydrogen production efficiency from large-scale prototype HTSE systems based on solid oxide electrolysis cell (SOEC) technology. Independent tests performed at Idaho National Laboratory (INL) employed a Bloom Energy 100 kW SOEC system to achieve a hydrogen production direct current specific electric energy consumption as low as 36.7 kWh per kilogram of hydrogen. Remarkably, similar high efficiencies in the range of 36–39 kW/kg-H2 were obtained over a wide range of hydrogen production rates and even during dynamic ramping as the hydrogen production and electric power consumption of the system were varied between 20 % and 100 % of nominal conditions. Furthermore, these test results validate previous projections that commercial SOEC systems can produce clean hydrogen at efficiencies approaching 100 % for less than 2 U S. dollars per kilogram when located near sources of inexpensive, low-grade heat and clean electricity.

08 HYDROGEN↗
DOE OSTI2026

Valorization of waste polyolefins to butene, unsaturated fatty alcohols, and branched alkenes using CO 2 and plasma catalyst

Butene, branched alkenes, and short-chain unsaturated fatty alcohols are among the chemicals that have a wide range of industrial applications in the production of fuels, chemicals, and polymers. In this work, we produced these valuable commodity chemicals from waste plastics using a single-step plasma-catalytic process at atmospheric pressure CO 2 . The study shows that combining non-thermal plasma and zeolite could convert polyolefins at a temperature of 200 °C within 15 minutes, producing liquids rich in C 5 and C 6 branched alkenes and C 6 -C 8 unsaturated fatty alcohols. Additionally, gaseous products include a high yield of butene. Comparative studies indicate that combining CO 2 plasma with zeolite synergistically increases reaction rates and alters product compositions. Product selectivity was strongly dependent on reaction conditions, including plasma power, gas flow rates, reactor temperature, and catalyst loading. Furthermore, this process was applicable to common polyolefins and post-consumer polyethylene, indicating that the plasma catalytic approach has promising potential to valorize waste plastics and greenhouse gas CO 2 into versatile chemicals.

42 ENGINEERING↗
DOE OSTI2025

A review on advances in oxidative coupling of methane (OCM) for industrial use and prospects of CO 2 –H 2 O splitting integration

The discovery of shale gas reserves has encouraged the development of direct methods for methane conversion into valuable chemicals, offering an alternative to indirect approaches that involve an energy-intensive and intermittent syngas production step, leading to high CO 2 emissions. Amongst the direct methods, the oxidative coupling of methane (OCM) is a potential pathway to reduce CO 2 emissions and can produce commodity chemicals such as ethylene, a chemical regarded as central to the petrochemical industry. Even though OCM has been studied for over four decades, the technology still has not found commercial application. Amongst the challenges regarding industrial deployment of OCM, the most significant one is the requirement of a high ethylene yield of 30 % which is currently reported to be around 20 %. Moreover, the highly exothermic nature of the process and controlling the carbon selectivity over oxides of carbon (COx) is the heart of the problem. Numerous researchers have presented promising results in terms of catalysts, reactor designs and feeding strategies for OCM. However, due to lack of inclusiveness in the results, none of the combination of catalysts, reactors and system optimizations has been able to bring about its industrial viability. The current paper presents an extensive review of the noteworthy attempts to achieve industrial targets for OCM. Moreover, a comprehensive criteria is presented which highlights the desired end state for the industrial deployment of OCM technology. Furthermore, the criteria is based on literature survey and a comparison with industrially deployed ethylene production plants i.e., naphtha or ethane steam cracker plants. Finally, a novel integration technology is presented which includes a combination of OCM and CO 2 -H 2 O splitting in a chemical looping reactor design to enable efficient energy utilization and minimal heat losses to the environment.

CO2 Splitting↗
DOE OSTI2025

High entropy alloys as catalysts: A focused review

A brief literature review of recent experimental and computational efforts on the use of high entropy alloys (HEAs) as catalysts is presented, while also sharing some perspectives and future insights. To fully broach the vast compositional possibilities of HEA materials, integrating computational modeling with high-throughput experimental synthesis and validation is necessary to accelerate their design and development. Once identified, specific HEAs can be a class of materials for the next generation of catalysts when addressing global challenges related to energy independence, commodity chemical production, environmental remediation, abating emissions, and modernized domestic supply chain resilience.

42 - ENGINEERING↗
DOE OSTI2026

A framework and calculator for evaluating the impacts of shelf life extension and other food loss and waste reduction technologies

Optimization of the food supply chain (FSC) depends on reducing food waste, especially at the consumer stage, where a substantial portion of food is not eaten, but instead disposed of via landfill, incineration, or in-sink disposals. One key strategy is to increase the time that consumers have before food goes bad or expires. This study developed a framework to assess the efficacy of shelf-life extension (SLE) technologies for mitigating food loss and waste (FLW), such as packaging improvements. The impact flows through the entire FSC, reducing FLW, energy use, and other inputs at each stage. The framework and resulting calculator can be used to evaluate the impact of FLW reduction at any stage for any food commodity. As shown by two SLE cases, the calculator is valuable for policy-makers, government entities, and professionals, specifically those in marketing, business development, and capital projects teams, to comprehensively evaluate the impacts of FLW reduction technologies and practices. The framework and calculator are sensitive to the shape of the consumption curve, the fraction of inedible waste, and the current shelf life. The calculator was used to assess the impacts of the United States goal of reducing food waste by consumers through various SLE lengths. It was found that uptake of several near-ready-to-deploy SLE technologies would reduce annual food production demand by about 10–19 MMT and supply chain energy consumption by 240–410 PJ in the United States.

Food loss and waste (FLW)↗
DOE OSTI2025

Autonomous alloy composition optimization using molecular dynamics guided by a large language model

Here, we present an autonomous materials discovery framework that couples a large language model (LLM) with molecular dynamics (MD) simulations to optimize Fe–Cr–Mn alloy compositions for tensile strength. Starting from six distinct compositions, the LLM operated as an intelligent agent, iteratively proposing changes based on prior simulation results and constraints. Over 50 iterations per case, the LLM adaptively explored the composition space, identifying high-strength regions, not easily accessible by conventional methods. The highest strength, 18.7 GPa, was achieved with Fe 71 Cr 25 Mn 4 composition, identified from a Fe 75 Cr 20 Mn 5 starting point. The LLM autonomously adjusted its strategy in real time, demonstrating closed-loop decision-making using commodity hardware. This approach showcases the potential of LLMs as scientific co-pilots, capable of accelerating materials discovery and generalizable to other domains like biology and drug design.

Autonomy↗
DOE OSTI2025

Electrolyzers in focus: advances in CO 2 electrolyzer designs

Electrochemical CO 2 reduction (ECR) remains a viable method to reintegrate anthropogenic CO 2 into current energy infrastructures through its conversion into commodity chemicals. To facilitate the integration of ECR, electrochemical devices called electrolyzers must be implemented to overcome the inherent limitations that exist in current ECR experiments, namely kinetics and mass transport. In this review, we outline the current and advancing designs in ECR electrolyzers, with a focus on the following five electrochemical devices: membrane electrode assemblies (MEA), flow cell (FC), rotating disk electrode (RDE), rotating ring-disk electrode (RRDE), and rotating cylinder electrode (RCE). We highlight the tunable components of each electrolyzer with a forward outlook on the optimization and relevance of electrolyzer designs in upcoming ECR applications.

CO2 reduction↗
DOE OSTI2026

Arctic shipping under global change: A case study of offshore oil exports

We explore impacts of sea ice thinning and evolutions in the energy sector on future use of the Northern Sea Route (NSR) versus the Suez Canal Route (SCR), using a case study of shipping oil extracted from the offshore Russian Arctic to China. We combine an integrated human-Earth system model with a shipping cost model to incorporate impacts on both oil production and shipping costs under internally consistent scenarios. We find that the NSR could become cost-competitive with the SCR as sea ice thickness declines, especially in an RCP8.5 scenario, due to decreasing fuel and icebreaker escort costs. In a global energy evolution scenario consistent with RCP2.6, high emissions costs on the longer SCR may outweigh the costs associated with thicker sea ice on the NSR. Our novel framework provides integrated projections of NSR shipping traffic driven by a specific commodity likely to be shipped through the Arctic.

Arctic↗
DOE OSTI2025

Opportunities for iron and steel industrial wastewater treatment and reuse in the United States

Concerns around water security in the United States have heightened the interest in industrial water treatment and reuse to improve water efficiency and operational reliability. Alongside nationwide efforts to expand industrial capacity, primary manufacturing sectors are adopting more resource-efficient technologies. This transition is expected to shift industrial water consumption patterns, driving the need for improved treatment and reuse practices. This study investigates opportunities for water use, treatment, and reuse in the iron and steel sector through a review of academic and industry literature and interviews with industry representatives. It identifies key challenges in water and wastewater management and outlines the conditions under which innovative treatment technologies could be deployed. Based on these insights, the study presents a practical water management action plan. Furthermore, it assesses water quality targets across different process operations, evaluates existing treatment technologies, and highlights challenges and opportunities for improvement relative to future performance expectations. Although water is often perceived as a low-cost commodity, industry feedback suggests that improvements in water use and treatment efficiency are typically prioritized only when they also reduce energy use, carbon emissions, or costs. This study advocates for a direct two-way partnership between industry and research audiences to bring their attention toward sustainable industrial water use, treatment, and reuse.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2024

Catalytic Upcycling of Polyolefins

The large production volumes of commodity polyolefins (specifically, polyethylene, polypropylene, polystyrene, and poly(vinyl chloride)), in conjunction with their low unit values and multitude of short-term uses, have resulted in a significant and pressing waste management challenge. Only a small fraction of these polyolefins is currently mechanically recycled, with the rest being incinerated, accumulating in landfills, or leaking into the natural environment. Since polyolefins are energy-rich materials, there is considerable interest in recouping some of their chemical value while simultaneously motivating more responsible end-of-life management. An emerging strategy is catalytic depolymerization, in which a portion of the C–C bonds in the polyolefin backbone is broken with the assistance of a catalyst and, in some cases, additional small molecule reagents. When the products are small molecules or materials with higher value in their own right, or as chemical feedstocks, the process is called upcycling. This review summarizes recent progress for four major catalytic upcycling strategies: hydrogenolysis, (hydro)cracking, tandem processes involving metathesis, and selective oxidation. Key considerations include macromolecular reaction mechanisms relative to small molecule mechanisms, catalyst design for macromolecular transformations, and the effect of process conditions on product selectivity. Metrics for describing polyolefin upcycling are critically evaluated, and an outlook for future advances is described.

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

Superstructure Optimization of Waste Plastic Pyrolysis, Integrating Thermal, Catalytic, and Plasma Technologies with Machine Learning

Global plastic waste generation exceeds 430 million tonnes per year, yet fewer than 9% are recycled in the United States. Pyrolysis offers a chemical recycling route at scale, but existing techno-economic and life cycle assessments fix product yields to single pure polymers, producing economic and environmental outputs that break down when the feed composition changes. Here, we present a superstructure optimization framework that addresses this by embedding a composition-aware random forest yield predictor, trained on 566 pyrolysis experiments, within a full-scale process simulation. Product distributions update automatically as feed allocation shifts across four reactor chemistries: conventional thermal, catalytic (HZSM-5), thermal oxo-degradation, and nonequilibrium CO2 plasma. The optimal superstructure achieves minimum selling prices of −0.56 to −0.76/kg feed and global warming potentials of −0.276 to −0.322 kg CO2-eq/kg feed across four commodity price scenarios, confirming profitable, carbon-negative operation without tipping fees. Carbon abatement costs of $\$$0.46 to $\$$1.25/kg CO2-eq are competitive with direct air capture. Sensitivity analysis shows that the catalytic-plasma split fraction is the single largest driver of both economic and climate performance, while hydrocracking allocation in the wax upgrading stage is emission-neutral across the full variable range. Mixed plastic waste streams, evaluated as composition-variable feedstocks rather than pure resins, are profitable and carbon-negative across realistic market conditions. These results give a quantitative basis for reactor selection, circular economy investment, and policy design targeting chemical recycling on a large scale.

Life cycle assessment↗
DOE OSTI2024

Upcycling of Polystyrene Waste to Poly(ionic liquid) Materials

The C–H functionalization of commodity polymers could be a promising approach for upcycling plastic waste into advanced materials, which can alter the properties of the original materials through the introduction of different functionalities onto the existing backbone structures. In this study, waste polystyrene (PS) was modified by Friedel–Crafts acylation using 4-chlorobutyryl chloride (4-CBC) followed by reaction with N-alkylimidazoles to form cationic polyelectrolytes. These methods provide access to what are essentially poly(ionic liquid) (poly(IL)) materials with properties that are distinctly different from those of the PS from which they were formed. In one notable example, the glass transition temperature (T g ) of imidazolium-functionalized PS was ∼16 °C, which is a nearly 90 °C reduction from PS. This is also evidenced by macroscopic mechanical properties where the poly(IL) product is highly elastic in stark contrast to brittle PS. Moreover, the resulting ionomers showed self-healing behaviors in the presence of a “free” IL further contributing to the utility of the materials. Here, the methods in this work can open opportunities to utilize waste PS to obtain a vast array of poly(IL) materials with highly tailored structures and properties.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Low-Temperature Direct Oxidation of Propane to Propylene Oxide Using Supported Subnanometer Cu Clusters

Propylene oxide, a key commodity of the chemical industry for a wide range of consumer products, is synthesized through sequential propane dehydrogenation and epoxidation reactions. However, the lack of a direct catalytic route from propane to propylene oxide reduces efficiency and represents a major challenge for catalysis science. Herein, we report the discovery of a highly active and selective catalyst, made of alumina-supported subnanometer copper clusters, which can directly convert propane to propylene oxide at temperatures as low as 150 °C. Moreover, at higher temperatures, on the same catalysts, the selectivity is switched to propylene. Accompanying theoretical calculations indicate that partially oxidized and/or hydroxylated clusters have low activation energies for both propane dehydrogenation and propylene epoxidation pathways, enabling direct conversion with very high selectivity for propylene oxide. The discovery of a low-temperature catalyst that can convert propane directly to propylene oxide provides an important opportunity for the development of energy-efficient and economic catalysts for this industrially critical process. Similarly, when operating at higher temperatures, these catalysts are posed as potent oxidative dehydrogenation catalysts.

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

Metallic Pd–Cu Alloy Phases Drive Selective Heterogeneous Electrochemical Ketonization of 1-Butene

Electrification of 2-butanone synthesis via ketonization of 1-butene offers a viable pathway to reduce emissions associated with its production as a commodity chemical and enhance its prospects as a clean carbon-based synthetic fuel. However, the direct electrochemical ketonization of alkenes remains underexplored, with previous studies largely limited to epoxides and glycols. Herein, we report an electrochemical heterogeneous system optimized for 1-butene ketonization, converting 1-butene to 2- butanone using a bimetallic PdCu catalyst in aqueous electrolytes. The system achieves a Faradaic efficiency of 20% and a partial current density of 0.6 mA/cm 2 at 1.8 V RHE . In comparison to monometallic Pd and oxidized PdCu analogs, the PdCu catalyst doubles the ketonization Faradaic efficiency and quadruples the production rate. Postelectrolysis characterization reveals that PdCu preserves the surface metallic alloy phase under anodic polarization, which likely accounts for the enhanced ketonization activity. This work demonstrates the significance of the Pd−Cu speciation dynamics and provides a framework for designing selective electrocatalysts for alkene ketonization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗