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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Structural and Mechanistic Advances in the Chemistry of Methyl-Coenzyme M Reductase (MCR)

Methane represents 34% of U.S. energy consumption and is a major greenhouse gas related to the global carbon cycle and energy production. However, current industrial practices significantly increase atmospheric methane levels, necessitating a deeper understanding of its biosynthesis and oxidation. Methyl-coenzyme M reductase (MCR) is central to biological methane metabolism, catalyzing the final step of methanogenesis and the first step in anaerobic methane oxidation. It is also a key target for strategies to capture and transform methane into value-added chemicals.The active site of MCR is a buried Ni-based cofactor only accessible by the substrates via a 50 Å long tunnel. Although the Ni(I) state is required to initiate catalysis, capturing this state remains a challenge for the current structural techniques. Recent advances in structural biology using X-ray Free-Electron Laser serial crystallography have provided insights into MCR's inactive Ni(II) state at room temperature and show promise for capturing its active Ni(I) form.Our team has established several critical aspects of the MCR mechanism using a combination of experimental and computational studies. MCR uses CH 3 -SCoM and CoBSH as substrates, producing methane and a disulfide product CoMSSCoB. Kinetic analysis showed that productive substrate binding requires CH 3 -SCoM to bind first, inducing conformational changes that optimize the active site for subsequent CoBSH binding. Following substrate binding, four proposed methane production/oxidation mechanisms were examined, establishing whether the reaction proceeds through an organometallic methyl-nickel(III), methyl anion ion, or methyl radical intermediate. Experimental measurements using CoBSH analogs successfully slowed the reaction, allowing for mechanistic insight that demonstrated the methyl radical pathway, where the initial interactions involve homolytic cleavage of the methyl-sulfur bond, generating a methyl radical that quickly abstracts the thiol hydrogen atom of CoBSH to form methane. Computational studies further confirmed that, compared to other mechanisms, the methyl radical mechanism is thermodynamically more favorable and accessible under physiological conditions.Spectroscopic and computational studies challenged the conventional understanding of substrate binding in MCR by proposing an alternative positioning of CH 3 -SCoM and CoMSSCoB in the active site pocket. The research suggested that CH 3 -SCoM (substrate) and CoMSSCoB (product) bind via their sulfonate groups to the Ni(I) center of cofactor F 430 . This binding allows for the reaction without substrate reorganization in the pocket but would require a long-range electron transfer. Altogether, the work summarized in this review reflects our current understanding of the enzyme's catalytic mechanism and structural dynamics. This is essential for developing efficient methane conversion technologies that could mitigate its environmental impact while harnessing energy-storage properties.

03 NATURAL GAS↗
DOE OSTI2024

Integration of Concentrating Solar Power with High Temperature Electrolysis for Hydrogen Production: Preprint

Hydrogen (H2) has been identified as a leading sustainable contender to replace fossil fuels in transportation and electricity generation. H2 production can be achieved by concentrating solar thermal power (CSP) systems collecting thermal energy from the sun to various chemical processes for fuel production. Fuel production via solar thermal chemical processes integrated with CSP uses the full spectrum of sunlight compared with photovoltaic power conversion and stores solar energy directly and efficiently [1]. The solar fuel production can be realized by thermochemical processes (e.g., water splitting for H2 production, carbon dioxide reduction, or methane reforming) or thermal electrochemical methods (e.g., integration with solid oxide electrolysis cell). Technology development for CSP-integrated solar fuel production requires broad technological bases from solar energy collection to chemical energy conversion. H2 generated from renewable sources can be an energy carrier for a carbon-free economy. Integrating CSP with high temperature electrolysis (HTE) using solid oxide electrolysis cells (SOEC) provides a renewable path for H2 generation. The CSP-HTE integration approach provides the benefit of thermal energy storage (TES) for continuous operation, improved capacity, and SOEC life. H2 gas has low energy density for transportation, pipeline networks are expensive, and H2 liquefaction is energy intensive. However, an alternative method for H2 distribution is to use carbon dioxide (CO2) capture and liquid hydrocarbon synthesis to convert solar energy into liquid fuels that are compatible with the existing fossil fuel infrastructure.

concentrating solar thermal power↗
DOE OSTI2021

Direct methane activation by atomically thin platinum nanolayers on two-dimensional metal carbides

We report efficient and direct conversion of methane to value-added products has been a long-term challenge in shale gas applications. Here, we show that atomically thin nanolayers of Pt with a single or double atomic layer thickness, supported on a two-dimensional molybdenum titanium carbide (MXene), catalyse non-oxidative coupling of methane to ethane/ethylene (C 2 ). Kinetic and theoretical studies, combined with in-situ spectroscopic and microscopic characterizations, demonstrate that Pt nanolayers anchored at the hexagonal close-packed sites of the MXene support can activate the first C–H bond of methane to form methyl radicals that favour desorption over further dehydrogenation and thus suppress coke deposition. At 750 °C and 7% methane conversion, the catalyst runs for 72 hours of continuous operation without deactivation and exhibits >98% selectivity towards C 2 products, with a turnover frequency of 0.2–0.6 s -1 . Our findings provide insights into the design of highly active and stable catalysts for methane activation and create a platform for developing atomically thin supported metal catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Simulation of axial tensile well deformation during reservoir compaction in offshore unconsolidated methane hydrate-bearing formation

Sand production encountered in the 2013 offshore field gas production tests at the Nankai Trough, Japan, could be attributed to well failure during reservoir compaction. In this study, well integrity under various reservoir compaction patterns for the Nankai Trough case is examined using a well-formation finite element model. Here, the modelling details include the inclusion of a cement sheath as well as the modelling of construction processes (such as cement shrinkage). Well elongation in the overburden layer becomes significant when the reservoir subsidence is localized near the wellbore under large depressurization. Results show that the maximum plastic deviatoric strain level in the cement could reach 0.7% when the maximum reservoir subsidence reaches 0.85 m and cement shrinkage is limited. When cement shrinkage rises to 0.75%, the maximum plastic deviatoric strain increases to 2.4% as the cement accumulates additional plastic strain during shrinkage due to its deformation being constrained by the casing. In order to prevent the cement from failure, it might be effective to hold the pressure drawdown at a low level (e.g., several MPa) until the hydrate dissociation front advances to a certain radius from the well (e.g., a couple of tens of metres).

58 GEOSCIENCES↗
DOE OSTI2023

Plasma catalytic non-oxidative methane conversion to hydrogen and value-added hydrocarbons on zeolite 13X

Non-thermal plasma has unfolded highly efficient, safe to operate novel routes for methane conversion to hydrogen. In this work, methane conversion is performed under atmospheric dielectric barrier discharge (DBD) plasma with and without 13X zeolite-based catalysts i.e., 13X, Ga/13X, Pd/13X, and Pd-Ga/13X. Experimental results indicate that the plasma catalytic process delivered almost twofold higher product yield than the plasma only route. The binary Pd-Ga catalyst possesses highest catalytic performance with about 40 % CH 4 conversion at an input flowrate of 5 cm 3 min -1 and 2W due to the formation of the Pd-Ga alloy, which acts as catalytic active centre for activating C–H bonds. Product yield can be tailored by the catalyst design where the bimetallic Pd-Ga/13X preferably favours the hydrocarbon formation while H 2 is the dominant product obtained over the Pd/13X. The cleavage of C–H bonds of methane molecule over the plasma only route is mainly governed by energetic electrons in the gaseous phase the catalyst activity, and plasma-catalyst synergism play a significant role in the plasma catalysis process. Further, the findings from this work provide significant insights into the methane activation for subsequent optimization of the methane conversion processes operated on floating production, storage, and offloading vessels (FPSOVs). Exploiting untapped offshore natural gas reserves, where conventional pipeline systems are less economical.

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

Pyrogenic Organic Matter Laboratory Experiment: Aerobic Respiration and Geochemistry from Variably Inundated Stream Sediments (v3)

This dataset supports a broader study examining the effects of variable inundation and pyrogenic organic matter on ecosystem respiration. The dataset provides data generated from a laboratory batch experiment investigating the interaction between variable inundation conditions (wet and dry sediment) and pyrogenic organic matter (burned and unburned treatments). The contents include time series dissolved oxygen, sediment geochemistry data, and field metadata (including qualitative information on instream and river corridor characteristics). This data package was originally published in November 2025. It was updated in April 2026 (v2; new and modified files) and May 2026 (v3; modified files). See the change history section in the readme for more details For details on how to navigate data packages generated by this project, see https://data.ess-dive.lbl.gov/portals/PNNLRiverCorridorSFA/About. In addition to a readme, this data package also includes a file-level metadata (FLMD) file that describes each file and a data dictionary (DD) that describes all column/row headers and variable definitions. This dataset is comprised of (1) file-level metadata; (2) data dictionary; (3) field metadata; (4) international generic sample number (IGSN) mapping file; (5) readme; (6) field protocol; (7) sample name metadata; (8) an environmental context picture for the dry and inundated sampling locations; and (9) a subfolder with sample data from the sediment incubation experiment. The sample data subfolder contains (1) dissolved organic carbon (DOC, measured as non-purgeable organic carbon, NPOC); (2) total nitrogen (TN); (3) gravimetric moisture; (4) partial pressure and production rates of carbon dioxide, methane, and nitrous oxide; (5) field wet sediment mass, dry sediment mass, water mass, and field wet sediment volume in incubation and sediment NPOC/TN vials; (6) methods codes; (7) respiration rates, pH, and temperature from after the incubation, raw time series dissolved oxygen and temperature, and a subfolder containing associated plots and scripts; (8) ions; (9) FTICR-MS methods; and (10) a subfolder of 12 Tesla (12T) FTICR-MS data. This folder contains the CoreMS processed data and three subfolders, one containing the .xml files, one containing the CoreMS output files, and the other containing instructions and scripts for processing the files in CoreMS (https://github.com/EMSL-Computing/CoreMS). All files are .csv, .pdf, .R, .xml, .html, .Rmd, .py, .cal, .json, or .jpg.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Methane Generation from CO 2 with a Molecular Rhenium Catalyst

The atomic-level tunability of molecular structures is a compelling reason to develop homogeneous catalysts for challenging reactions such as the electrochemical reduction of carbon dioxide to valuable C 1 –C n products. Of particular interest is methane, the largest component of natural gas. Herein, we report a series of three isomeric rhenium tricarbonyl complexes coordinated by the asymmetric diimine ligands 2-(isoquinolin-1-yl)-4,5-dihydrooxazole ( quin-1-oxa ), 2-(quinolin-2-yl)-4,5-dihydrooxazole ( quin-2-oxa ), and 2-(isoquinolin-3-yl)-4,5-dihydrooxazole ( quin-3-oxa ) that catalyze the reduction of CO 2 to carbon monoxide and methane, albeit the latter with a low efficiency. To our knowledge, these complexes are the first examples of rhenium(I) catalysts capable of converting carbon dioxide into methane. Re(quin-1-oxa)(CO) 3 Cl ( 1 ), Re(quin-2-oxa)(CO) 3 Cl ( 2 ), and Re(quin-3-oxa)(CO) 3 Cl ( 3 ) were characterized and studied using a variety of electrochemical and spectroscopic techniques. In bulk electrolysis experiments, the three complexes reduce CO 2 to CO and CH 4 . When the controlled-potential electrolysis experiments are performed at -2.5 V (vs Fc +/0 ) and in the presence of the Brønsted acid 2,2,2-trifluoroethanol, methane is produced with turnover numbers that range from 1.3 to 1.8. Isotope labeling experiments using 13 CO 2 atmosphere produce 13 CH 4 ( m / z = 17) confirming that methane originates from CO 2 reduction. Theoretical calculations are performed to investigate the mechanistic aspects of the 8e – /8H + reduction of CO 2 to CH 4 . Overall, a ligand-assisted pathway is proposed to be an efficient pathway in the formation of CH 4 . Delocalization of the electron density on the (iso)quinoline moiety upon reduction stabilizes the key carbonyl intermediate leading to additional reactivity of this ligand. These results should aid the development of more robust catalytic systems that produce CH 4 from CO 2 .

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

Valorizing the carbon byproduct of methane pyrolysis in batteries

While low-cost natural gas remains abundant, the energy content of this fuel can be utilized without greenhouse gas emissions through the production of molecular hydrogen and solid carbon via methane pyrolysis. In the absence of a carbon tax, methane pyrolysis is not economically competitive with current hydrogen production methods unless the carbon byproducts can be valorized. In this work, we assess the viability of the carbon byproduct produced from methane pyrolysis in molten salts as high-value-added anode or conductive additive for secondary Li-ion and Na-ion batteries. Raman characterization and electrochemical differential capacity analysis demonstrate that the use of molten salt mixtures with catalytically-active FeCl 3 - or MnCl 2 result in more graphitic carbon co-products. These graphitic carbons exhibit the best electrochemical performance (up to 272 mAh/g of reversible capacity) when used as Li-ion anodes. For all carbon samples studied here, disordered carbon domains and retained salt species trapped and/or intercalated into the carbon structure were identified by X-ray photoelectron and multinuclear solid-state nuclear magnetic resonance spectroscopy. The latter lead to reduced electrochemical activity and reversibility, and poorer rate performance compared to commercial carbon anodes. The electronic conductivity of the pyrolyzed carbons is found to be highly dependent on their purity, with the purest carbon exhibiting an electronic conductivity nearly on par with that of commercial carbon additives. These findings suggest that more effective removal of the salt catalyst could enable applications of these carbons in secondary batteries, providing a financial incentive for the large-scale implementation of methane pyrolysis for “low-carbon” hydrogen production.

08 HYDROGEN↗
DOE OSTI2024

Biohydrogen: prospects for industrial utilization and energy resiliency in rural communities

Biohydrogen (bioH 2 ) production in rural regions of the United States leveraged from existing biomass waste streams serves two extant needs: rural energy resiliency and decarbonization of heavy industry, including the production of ammonia and other H 2 -dependent nitrogenous products. We consider bioH 2 production using two different strategies: (1) dark fermentation (DF) and (2) anaerobic digestion followed by steam methane reforming of the biogas (AD-SMR). Production of bioH 2 from biomass waste streams is a potentially ‘greener’ pathway in comparison to natural gas-steam methane reforming (NG-SMR), especially as fugitive emissions from these wastes are avoided. It also provides a decarbonizing potential not found in water-splitting technologies. Based on literature on DF and AD of crop residues, woody biomass residues from forestry wastes, and wastewaters containing fats, oils, and grease (FOG), we outline scenarios for bioH 2 production and displacement of fossil fuel derived methane. Finally, we compare the costs and carbon intensity (CI) of bioH 2 production with those of other H 2 production pathways.

08 HYDROGEN↗
DOE OSTI2023

Methane and methane-carbon dioxide activated synergystic biomass gasification for hydrogen rich syngas production

In one aspect, the disclosure relates to methods for biomass gasification to produce sustainable and renewable alternatives to fossil fuels including, but not limited to syngas having a high H2 content. The method can produce an H2/CO ratio close to 2:1, which is desirable for further chemical or transportation fuel synthesis. In another aspect, the methods disclosed herein have high yields and make use of agricultural and industrial waste (e.g., hardwood pellets and grain stovers) as starting materials. In a further aspect, the methods disclosed herein can produce useful byproducts including, but not limited to, carbon nanofibers (CNF). This abstract is intended as a scanning tool for purposes of searching in the particular art and is not intended to be limiting of the present disclosure.

Hu, Jianli↗
DOE OSTI2024

Life-cycle analysis of hydrogen production from water electrolyzers

The United States' focus on decarbonization has spawned interest among policymakers in deploying water electrolysis technology for clean hydrogen production. However, water electrolyzers also raise concerns regarding their substantial use of carbon-intensive materials. Here, we conduct a comprehensive life-cycle analysis (LCA) of three prominent water electrolyzer technologies to investigate the environmental implications of their manufacturing and life cycles under different energy sources. All electrolyzer technologies employing low-carbon energy (nuclear, solar, or wind) exhibit life-cycle greenhouse gas (GHG) emissions of 0.3-2.4 kg-CO 2-eq /kg-H 2 . This is significantly lower than the corresponding GHG emissions for hydrogen production via both conventional steam methane reforming and alternative autothermal reforming with carbon capture and storage (by > 50%). The well-to-gate GHG emissions of low-carbon electrolyzers (0-0.36 kg-CO 2-eq / kg-H 2 ) qualify for Tier I of the production tax credit in the U.S.' Inflation Reduction Act of 2022, indicating their suitability for producing decarbonized hydrogen under this program.

08 HYDROGEN↗
DOE OSTI2024

Emerging Technologies Review: Carbon Capture and Conversion to Methane and Methanol

Project 69643 Task 10 - The Air Force Civil Engineer Center has tasked Pacific Northwest National Laboratory with investigating emerging technologies to inform the Air Force’s understanding of the technology and to guide key considerations for implementing technologies that are resilient and alternative sources to the traditional methods used in the Air Force today. This report this report describes the emerging technology to capture carbon as a waste product and convert this to methane and methanol for deployment as a fuel on Air Force installations.

09 BIOMASS FUELS↗
DOE OSTI2021

Catalytic decomposition of methane into hydrogen and high-value carbons: combined experimental and DFT computational study

Thermocatalytic decomposition (TCD) of methane can produce hydrogen and valuable nanocarbon co-products with low to near-zero CO2 emission. In this study, a series of Pd promoted Ni catalysts, prepared with various Ni/Pd ratios on a CNT support, were evaluated for methane TCD performance. Characterization and calculations using density functional theory (DFT) were carried out to elucidate the activity–structure relationship and growth mechanism of carbon nanomaterials. It was found that the methane conversion and stability of the catalysts were highly dependent on the Ni/Pd ratio and reaction temperature. DFT calculations revealed that the diffusion of carbon in the metal sublayer required for CNT growth was more favorable in the Ni–Pd alloy lattice suggesting that the buildup of carbon in the metal alloy sublayer facilitated the formation of CNTs and CNFs. A cyclic reaction–regeneration process for self-sustained TCD was experimentally demonstrated. In each cycle, a portion of the separated CNT product was used to re-synthesize the Ni–Pd/CNT catalyst for use in the next reaction cycle. After five cycles of operation, the CH4 conversion, morphology and crystallinity of the carbon product remained unchanged.

Wang, I-Wen↗
DOE OSTI2023

Hydrogen Safety Review for Gas Turbines, SOFC, and High Temperature Hydrogen Production

This report presents an introduction and summary on hydrogen safety issues, as they relate to hydrogen production, storage, and use in the energy sector, primarily as related to electricity generation by gas turbines, and solid oxide fuel cells (SOFC), and hydrogen production from gasification and steam methane reforming processes. The impetus behind this effort is the U.S. DOE goal for decarbonization of the power generation sector by the year 2035. In many cases, hydrogen is expected to replace natural gas as the primary fuel source (or form of energy storage) to achieve this goal. Advanced technologies for large-scale energy production using hydrogen as a fuel source which can be deployed over the next 5–10 years will be required. However, to develop and mature these hydrogen-based technologies, it will be critical to identify the safety issues related to widespread use of hydrogen as a fuel source, so that they may be addressed prior to widespread deployment.

08 HYDROGEN↗
DOE OSTI2025

A Review of Offshore Methane Quantification Methodologies

Since pre-industrial times, anthropogenic methane emissions have increased and are partly responsible for a changing global climate. Natural gas and oil extraction activities are one significant source of anthropogenic methane. While methods have been developed and refined to quantify onshore methane emissions, the ability of methods to directly quantify emissions from offshore production facilities remains largely unknown. Here, we review recent studies that have directly measured emissions from offshore production facilities and critically evaluate the suitability of these measurement strategies for emission quantification in a marine environment. The average methane emissions from production platforms measured using downwind dispersion methods were 32 kg h−1 from 188 platforms; 118 kg h−1 from 104 platforms using mass balance methods; 284 kg h−1 from 151 platforms using aircraft remote sensing; and 19,088 kg h−1 from 10 platforms using satellite remote sensing. Upon review of the methods, we suggest the unusually large emissions, or zero emissions observed could be caused by the effects of a decoupling of the marine boundary layer (MBL). Decoupling can happen when the MBL becomes too deep or when there is cloud cover and results in a stratified MBL with air layers of different depths moving at different speeds. Decoupling could cause: some aircraft remote sensing observations to be biased high (lower wind speed at the height of the plume); the mass balance measurements to be biased high (narrow plume being extrapolated too far vertically) or low (transects miss the plume); and the downwind dispersion measurements much lower than the other methods or zero (plume lofting in a decoupled section of the boundary layer). To date, there has been little research on the marine boundary layer, and guidance on when decoupling happens is not currently available. We suggest an offshore controlled release program could provide a better understanding of these results by explaining how and when stratification happens in the MBL and how this affects quantification methodologies.

Riddick, Stuart N. (ORCID:0000000316841843)↗
DOE OSTI2024

A Perspective on Solar-Driven Electrochemical Routes for Sustainable Methanol Production

The transition towards sustainable and renewable energy sources is imperative in mitigating the environmental impacts of escalating global energy consumption. Methanol, with its versatile applications and potential as a clean energy carrier, a precursor chemical, and a valuable commodity, emerges as a promising solution within the realm of renewable energy technologies. This work explores the integration of electrochemistry with solar power to drive efficient methanol production processes, focusing on electrochemical reduction (ECR) of CO 2 and methane oxidation reaction (MOR) as pathways for methanol synthesis. Through detailed analysis and calculations, we evaluate the thermodynamic limits and realistic solar-to-fuel (STF) efficiencies of ECR and MOR. Our investigation encompasses the characterization of multijunction light absorbers, determination of thermoneutral potentials, and assessment of STF efficiencies under varying conditions. We identify the challenges and opportunities inherent in both ECR and MOR pathways, shedding light on catalyst stability, reaction kinetics, and system optimization, thereby providing insights into the prospects and challenges of solar-driven methanol synthesis, offering a pathway towards a cleaner and more sustainable energy future.

30 DIRECT ENERGY CONVERSION↗