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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Solvent-Free Dimerization of Isoprene at Ambient Temperature: A Green Route to Biofuel-Range Hydrocarbons

In order to achieve a net-zero carbon footprint by 2050, the global aviation industry must reduce its dependence on fossil fuels. In this regard, there is a global challenge to produce sufficient sustainable aviation fuel (SAF) from renewable sources. Isoprene is an intermediate molecule that can be derived from multiple biomass-based or biosynthetic routes. Here, in this work, we report a green route for the catalytic conversion of isoprene to hydrocarbons that are suitable for aviation fuel. By using an Amberlyst-15 catalyst without metal loading at ambient temperature (19–23 °C), as well as 40 °C, 50 °C, and 60 °C, isoprene was converted into olefinic precursors for SAF and/or blending with conventional aviation fuels. Specifically, at ambient temperature, the process achieved approximately 70 wt % conversion of isoprene with over 50 mol % carbon selectivity toward the aviation fuel range. The resulting SAF-range hydrocarbons were composed of iso-alkenes, branched olefinic monocyclic compounds, and bicyclic compounds, covering a wide range of aviation fuel components. Our work demonstrates, for the first time, the formation of diverse hydrocarbon families for SAF and/or aviation fuel blending at ambient temperature from isoprene.

09 BIOMASS FUELS↗
DOE OSTI2020

RouteE: A Vehicle Energy Consumption Prediction Engine

The emergence of connected and automated vehicles and smart cities technologies create the opportunity for new mobility modes and routing decision tools, among many others. To achieve maximum mobility and minimum energy consumption, it is critical to understand the energy cost of decisions and optimize accordingly. The Route Energy prediction model (RouteE) enables accurate estimation of energy consumption for a variety of vehicle types over trips or sub-trips where detailed drive cycle data are unavailable. Applications include vehicle route selection, energy accounting and optimization in transportation simulation, and corridor energy analyses, among others. The software is a Python package that includes a variety of pre-trained models from the National Renewable Energy Laboratory (NREL). However, RouteE also enables users to train custom models using their own data sets, making it a robust and valuable tool for both fast calculations and rigorous, data-rich research efforts. The pre-trained RouteE models are established using NREL’s Future Automotive Systems Technology Simulator paired with approximately 1 million miles of drive cycle data from the Transportation Secure Data Center, resulting in energy consumption behavior estimates over a representative sample of driving conditions for the United States. Validations have been performed using on-road fuel consumption data for conventional and electrified vehicle powertrains. Transferring the results of the on-road validation to a larger set of real-world origin-destination pairs, it is estimated that implementing the present methodology in a green-routing application would accurately select the route that consumes the least fuel 90% of the time. The novel machine learning techniques used in RouteE make it a flexible and robust tool for a variety of transportation applications.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2021

RouteE: A Vehicle Energy Consumption Prediction Engine

The emergence of connected and automated vehicles and smart cities technologies create the opportunity for new mobility modes and routing decision tools, among many others. To achieve maximum mobility and minimum energy consumption, it is critical to understand the energy cost of decisions and optimize accordingly. The Route Energy prediction model (RouteE) enables accurate estimation of energy consumption for a variety of vehicle types over trips or sub-trips where detailed drive cycle data are unavailable. Applications include vehicle route selection, energy accounting and optimization in transportation simulation, and corridor energy analyses, among others. The software is a Python package that includes a variety of pre-trained models from the National Renewable Energy Laboratory (NREL). However, RouteE also enables users to train custom models using their own data sets, making it a robust and valuable tool for both fast calculations and rigorous, data-rich research efforts. The pre-trained RouteE models are established using NREL's Future Automotive Systems Technology Simulator paired with approximately 1 million miles of drive cycle data from the Transportation Secure Data Center, resulting in energy consumption behavior estimates over a representative sample of driving conditions for the United States. Validations have been performed using on-road fuel consumption data for conventional and electrified vehicle powertrains. Transferring the results of the on-road validation to a larger set of real-world origin-destination pairs, it is estimated that implementing the present methodology in a green-routing application would accurately select the route that consumes the least fuel 90% of the time. The novel machine learning techniques used in RouteE make it a flexible and robust tool for a variety of transportation applications.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

Economic and environmental sustainability of bio-based HMF production and recovery from lignocellulosic biomass

5-Hydroxymethyl furfurals (HMF) is one of the versatile platform chemicals. However, green routes to produce it directly from lignocellulosic biomass are lacking. A significant amount of HMF produced during the hydrothermal valorization of lignocellulosic biomass is considered undesired and ends up in a waste stream. The study transformed the undesired byproduct into a valuable coproduct by advancing the existing biofuel production process. A detailed economic and environmental sustainability analysis of the integrated biorefinery design was performed. The evaluation showed that the biorefinery could afford a maximum feedstock purchasing price of $\$115.17$ per MT and produce HMF with a minimum selling price of $\$4.54$ per kg which is ~75% lower than the commercial price of HMF. The median global warming potential of HMF was estimated to be 3.92 kg CO 2 -eq. per kg HMF which was ~32% less than its counterpart bio-based p-xylene. Diverse coproducts produced in the biorefinery using transgenic feedstock positively impacted sustainability.

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

Molecularly engineered Li compensation agent-integrated separator enabling regeneration of degraded LiFePO 4

Lithium replenishment separators (LRSs) integrating pre-lithiation agents can regenerate degraded lithium cathodes via facile reassembly with a fresh anode and the LRS. A persistent challenge is the formation of gas or solid residues during pre-lithiation. To address this, for the first time, we develop an LRS based on a molecularly engineered dilithium salt of tetrafluorohydroquinone, which compensates for lithium loss while generating decomposition products that dissolve in the electrolyte as a favorable additive, without forming gas or solid residues, thus offering a green route for lithium compensation. A pristine LiFePO 4 ‖graphite full cell with the LRS exhibits 9.3% higher overall capacity than a polypropylene separator (PPS) cell after 50 cycles at 0.5C, and the degraded LiFePO 4 ‖graphite full cell incorporating this LRS achieves a 44.9% higher capacity than the PPS-based cell after 200 cycles at 0.5C. Our LRS demonstrates strong potential for high-performance lithium-ion batteries and spent battery regeneration.

Tao, Fujun [Worcester Polytechnic Institute, MA (U↗
DOE OSTI2024

yuyao-jia/Bio-based_HMF_coproduction

5-Hydroxymethyl furfurals (HMF) is one of the versatile platform chemicals. However, green routes to produce it directly from lignocellulosic biomass are lacking. A significant amount of HMF produced during the hydrothermal valorization of lignocellulosic biomass is considered undesired and ends up in a waste stream. The study transformed the undesired byproduct into a valuable coproduct by advancing the existing biofuel production process. A detailed economic and environmental sustainability analysis of the integrated biorefinery design was performed. The evaluation showed that the biorefinery could afford a maximum feedstock purchasing price of $115.17 per MT and produce HMF with a minimum selling price of $4.54 per kg which is ∼75% lower than the commercial price of HMF. The median global warming potential of HMF was estimated to be 3.92 kg CO2-eq. per kg HMF which was ∼32% less than its counterpart bio-based p-xylene. Diverse coproducts produced in the biorefinery using transgenic feedstock positively impacted sustainability.

Jia, Yuyao↗
DOE OSTI2022

Green synthesis of cellulose formate and its efficient conversion into 5-hydroxymethylfurfural

5-hydroxymethylfurfural (HMF) production from cellulose is a hot topic, while the rigidity of cellulose limits its efficient conversion into HMF. Cellulose formate has exhibited the great potential for HMF production but it’s synthesis via direct formylation of cellulose in formic acid is difficult. We reported a green synthetic route of cellulose formate and its efficient conversion into HMF. Ball milled cellulose formate (BCF) was synthesized via ball milling followed by formylation in formic acid at 80 °C for 0.5 h. The structure of BCF was thoroughly characterized and BCF was subsequently converted to HMF catalyzed by AlCl3 and HCl in dimethyl sulfoxide (DMSO)-H 2 O media. Results showed that ball milling of cellulose for 1–1.5 h efficiently deconstructed its crystallinity and degree of polymerization, boosting its further formylation and catalytic conversion. An overall 66.9% HMF yield from cellulose was achieved at 150 °C for 20 min using BCF derived from cellulose ball milled for 1.5 h as the substrate. BCF exhibits high reactivity toward HMF due to its excellent solubility and accessibility in DMSO-H 2 O media, and the release of formic acid in reaction further facilitates HMF production. BCF synthesized with different ball milling times shows different degrees of substitution of formyl groups, which could serve as an indicator and regulate the HMF production. The green synthesis of cellulose formate creates an efficient pathway for HMF production.

5-hydroxymethylfurfural↗
DOE OSTI2023

Engineering Rhodosporidium toruloides for production of 3-hydroxypropionic acid from lignocellulosic hydrolysate

Microbial production of valuable bioproducts is a promising route towards green and sustainable manufacturing. The oleaginous yeast, Rhodosporidium toruloides, has emerged as an attractive host for the production of biofuels and bioproducts from lignocellulosic hydrolysates. 3-hydroxypropionic acid (3HP) is an attractive platform molecule that can be used to produce a wide range of commodity chemicals. This study focuses on establishing and optimizing the production of 3HP in R. toruloides. As R. toruloides naturally has a high metabolic flux towards malonyl-CoA, we exploited this pathway to produce 3HP. Upon finding the yeast capable of catabolizing 3HP, we then implemented functional genomics and metabolomic analysis to identify the catabolic pathways. Deletion of a putative malonate semialdehyde dehydrogenase gene encoding an oxidative 3HP pathway was found to significantly reduce 3HP degradation. We further explored monocarboxylate transporters to promote 3HP transport and identified a novel 3HP transporter in Aspergillus pseudoterreus by RNA-seq and proteomics. Combining these engineering efforts with media optimization in a fed-batch fermentation resulted in 45.4 g/L 3HP production. This represents one of the highest 3HP titers reported, and the highest titer produced from lignocellulosic hydrolysate to the best of our knowledge. This work demonstrates microbial production of 3HP in R. toruloides from lignocellulosic hydrolysate at high titers, and it represents a significant step toward enabling industrial production of 3HP in the future.

3-Hydroxypropionic acid↗
DOE OSTI2022

Synthesis of Hydrophilic Derivative Surfactants From Algae-Derived Unsaponifiable Lipids

In the context of decarbonizing the economy, the utilization of biologically sourced feedstocks to produce replacements for petroleum-derived materials is becoming more urgent. Improving renewable biomass production and utilization is imperative for commercializing future biorefineries. Algae-derived biomass is a particularly promising feedstock thanks to its attractive oil content and composition; specifically, the high-value products in the unsaponifiable lipids have not been included in a conversion process. Here we demonstrate surfactant synthesis from a complex oil fraction as the hydrophobic donor moieties, yielding products that are similar to commercially available surfactants such as the linear alkyl benzene sulfonates. Unsaponifiable lipids extracted from algae were derivatized to non-ionic surfactants using a green chemical synthesis route based on a double esterification with succinic acid and polyethylene glycol. The in-depth molecular and structural surfactant characterization is included and indicates that the resulting properties fall between those of pure cholesterol and phytol used as surrogates for the reaction synthesis demonstration. This is the first demonstration of an effective and potentially high-value synthesis of functional surfactants with properties that can be tailored based on the relative composition of the resulting hydrocarbon alcohol components in the mixture. This novel green chemistry synthesis approach provides a route to high-value product synthesis from algae.

09 BIOMASS FUELS↗
DOE OSTI2025

Role of Metal Cocatalysts in the Photocatalytic Production of Hydrogen from Water Revisited

The use of photocatalysts to promote the production of molecular hydrogen from water, following the so-called water splitting reaction, continues to be a promising route for the green production of fuels. The molecular basis of this photocatalysis is the photoexcitation of electrons from the valence band of semiconductors to their conduction band, from which they can be transferred to chemical reactants, protons in the case of water, to promote a reduction reaction. The mechanism by which such a process takes place has been studied extensively using titanium oxide, a simple material that fulfills most requirements for water splitting. However, photocatalysis with TiO 2 tends to be highly inefficient; a cocatalyst, commonly a late transition metal (Au, Pt) in nanoparticle form, needs to be added to facilitate the production of H 2 . The metal is widely believed to help with the scavenging of the excited electrons from the conduction band of the semiconductor in order to prevent their recombination with the accompanying hole formed in the valence band, a step that cancels the initial photon absorption and competes with the photolytic chemical reduction. Here we review and analyze the molecular basis for that mechanism and argue for an alternative explanation, that the role of the metal is to help with the recombination of the atomic hydrogen atoms produced by proton reduction on the semiconductor surface instead. First, we summarize what is known about the electronic structure of these photocatalysts and how the electronic levels need to line up for the reduction of protons in water to be feasible. Next, we review the current understanding of the dynamics of the steps associated with the absorption of photons, the de-excitation via electron–hole pair recombination and fluorescence decay, and the electronic transitions that lead to proton reduction, and contrast those with the rates of the chemical steps required to produce molecular hydrogen. The following section addresses the changes introduced by the addition of the metal cocatalyst, comparatively evaluating its role as either an electron scavenger or a promoter of the recombination of hydrogen atoms. A discussion of the viable chemical mechanisms for the latter pathway is included. Finally, we briefly mention other associated aspects of this photocatalysis, including the possible promotion of H 2 production with visible light via resonant excitation of the surface plasmon of Au nanoparticles, the use of single-metal (Au, Pt) atom catalysts and of yolk–shell nanostructures, and the reduction of organic molecules. We end with a brief personal perspective on the possible generality of the concepts introduced in this Critical Review.

08 HYDROGEN↗
DOE OSTI2021

Electrochemical ammonia synthesis via nitrate reduction on Fe single atom catalyst

Electrochemically converting nitrate, a widespread water pollutant, back to valuable ammonia is a green and delocalized route for ammonia synthesis, and can be an appealing and supplementary alternative to the Haber-Bosch process. However, as there are other nitrate reduction pathways present, selectively guiding the reaction pathway towards ammonia is currently challenged by the lack of efficient catalysts. Here we report a selective and active nitrate reduction to ammonia on Fe single atom catalyst, with a maximal ammonia Faradaic efficiency of ~ 75% and a yield rate of up to ~ 20,000 μg h –1 mg cat. –1 (0.46 mmol h –1 cm –2 ). Our Fe single atom catalyst can effectively prevent the N-N coupling step required for N 2 due to the lack of neighboring metal sites, promoting ammonia product selectivity. Density functional theory calculations reveal the reaction mechanisms and the potential limiting steps for nitrate reduction on atomically dispersed Fe sites.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Sustainable and Green Production of Nanostructured Cellulose by a 2-Step Mechano-Enzymatic Process

Nanostructured cellulose (NC) represents an emerging sustainable biomaterial for diverse biotechnological applications; however, its production requires hazardous chemicals that render the process ecologically unfriendly. Using commercial plant-derived cellulose, an innovative strategy for NC production based on the combination of mechanical and enzymatic approaches was proposed as a sustainable alternative to conventional chemical procedures. After ball milling, the average length of the fibers was reduced by one order of magnitude (down to 10–20 μm) and the crystallinity index decreased from 0.54 to 0.07–0.18. Moreover, a 60 min ball milling pre-treatment followed by 3 h Cellic Ctec2 enzymatic hydrolysis led to NC production (15% yield). Analysis of the structural features of NC obtained by the mechano-enzymatic process revealed that the diameters of the obtained cellulose fibrils and particles were in the range of 200–500 nm and approximately 50 nm, respectively. Interestingly, the film-forming property on polyethylene (coating ≅ 2 μm thickness) was successfully demonstrated and a significant reduction (18%) of the oxygen transmission rate was obtained. Altogether, these findings demonstrated that nanostructured cellulose could be successfully produced using a novel, cheap, and rapid 2-step physico-enzymatic process that provides a potential green and sustainable route that could be exploitable in future biorefineries.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Single-Particle Measurements Reveal the Origin of Low Solar-to-Hydrogen Efficiency of Rh-Doped SrTiO 3 Photocatalysts

Solar-powered photochemical water splitting using suspensions of photocatalyst nanoparticles is an attractive route for economical production of green hydrogen. SrTiO 3 -based photocatalysts have been intensely investigated due to their stability and recently demonstrated near-100% external quantum yield (EQY) for water splitting using wavelengths below 360 nm. To extend the optical absorption into the visible, SrTiO 3 nanoparticles have been doped with various transition metals. Here, in this work, we demonstrate that doping SrTiO 3 nanoparticles with 1% Rh introduces midgap acceptor states which reduce the free electron concentration by 5 orders of magnitude, dramatically reducing built-in potentials which could otherwise separate electron–hole (e–h) pairs. Rhodium states also function as recombination centers, reducing the photocarrier lifetime by nearly 2 orders of magnitude and the maximum achievable EQY to 10%. Furthermore, the absence of built-in electric fields within Rh-doped SrTiO 3 nanoparticles suggests that modest e–h separation can be achieved by exploiting a difference in mobility between electrons and holes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Toward Spatial Control of Reaction Selectivity on Photocatalysts Using Area-Selective Atomic Layer Deposition on the Model Dual Site Electrocatalyst Platform

Photocatalytic water splitting is a promising route to low-cost, green H 2 . However, this approach is currently limited in its solar-to-hydrogen conversion efficiency. One major source of efficiency loss is attributed to the high rates of undesired side and back reactions, which are exacerbated by the proximity of neighboring oxidation and reduction sites. Nanoscopic oxide coatings have previously been used to selectively block undesired reactants from reaching active sites; however, a coating encapsulating the entire photocatalyst particle limits activity as it cannot facilitate both half-reactions. In this work, area selective atomic layer deposition (AS-ALD) was used to selectively deposit semipermeable TiO 2 films onto model metallic cocatalysts for enhancing reaction selectivity while maintaining a high overall activity. Pt and Au were used as exemplary reduction and oxidation cocatalyst sites, respectively, where Au was deactivated toward ALD growth through self-assembled thiol monolayers while TiO 2 was coated onto Pt sites. Electroanalytical measurements of monometallic thin film electrodes showed that the TiO 2 -encapsulated Pt effectively suppressed undesired H 2 oxidation and Fe(II)/Fe(III) redox reactions while still permitting the desired hydrogen evolution reaction (HER). A planar model photocatalyst platform containing patterned interdigitated arrays of Au and Pt microelectrodes was further assessed using scanning electrochemical microscopy (SECM), demonstrating the successful use of AS-ALD to enable local reaction selectivity in a dual-reaction-site (photo)electrocatalytic system. Finally, interdigitated microelectrodes having independent potential control were used to show that selectively deposited TiO 2 coatings can suppress the rate of back reactions on neighboring active sites by an order of magnitude compared with uncoated control samples.

08 HYDROGEN↗
DOE OSTI2021

Effect of process route on powder three-dimensional-printing of metal powders

The purpose of this study is to investigate the effect of two unique processing routes (solvent jetting (SJ) and binder jetting (BJ)), on the green density of printed stainless steel 316L (SS316L) and Nickel (Ni) powders. In the SJ processing route, a solvent is jetted unto the powder/binder mixture to selectively activate the binder, layer by layer. In the BJ processing route, a solution of the binder mixture is jetted onto the powder bed to selectively bind powder particles. The effects of printing parameters such as layer height, roller speed, shaker speed and nozzle temperature on the green density of printed components are investigated and compared for both processing routes. Results show that layer height and nozzle temperature affect the relative density of the printed compact for both processing routes. Slightly higher relative densities were achieved via the SJ route, with the overall highest relative density being 42.7% at 100 µ m layer height and 70% nozzle temperature for the SS316L components and 43.7% at 150 µ m layer height and 90% nozzle temperature for the Ni components, respectively. Results also show an increase in the final sintered relative density with an increase in green (printed) relative density of the solvent jetted SS316L components, with the highest relative density being 87.2%. The paper studies the influence of printing parameters on the green density of printed SS316L and Ni samples in an unprecedented effort to provide a comparative understanding of the process-property relationships in BJ and SJ of SS316L and Ni components to the additive manufacturing research community.

Engineering↗
DOE OSTI2024

Science Driven Discovery of Nanoparticle Photocatalysts

Photocatalytic water splitting using suspensions of nanoparticle photocatalysts is a promising route to economically sustainable production of green hydrogen. The principal challenge is to develop photocatalysts with overall solar-to-hydrogen conversion efficiency that exceeds 10 percent. In this project we have developed a new platform for investigating candidate materials for photocatalytic water splitting. Our platform consists of patterned Au electrodes and a Ag/AgCl reference electrode on an insulating substrate onto which we disperse nanoparticle photocatalysts. We then cover the substrate with a thin layer of ionogel containing a protic ionic liquid that dissolves water from the ambient. Using this platform we have demonstrated photoelectrochemical activity mapping for single and small clusters of BiVO 4 nanoparticle photocatalysts and correlated these results to their Raman and photoluminescence spectra. The preliminary results suggest a strong correlation for low efficiency nanoparticles, followed by saturation for those with higher activities, indicating that interface reaction or electrolyte transport become the limiting factor. We anticipate that further application of this platform to investigation of candidate photocatalyst materials will provide useful insights into the mechanisms that limit their performance.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2021

The Influence of Transitional Metal Dopants on Reducing Chlorine Evolution during the Electrolysis of Raw Seawater

Electrocatalytic water splitting is a possible route to the expanded generation of green hydrogen; however, a long-term challenge is the requirement of fresh water as an electrolyzer feed. The use of seawater as a direct feed for electrolytic hydrogen production would alleviate fresh water needs and potentially open an avenue for locally generated hydrogen from marine hydrokinetic or off-shore power sources. One environmental limitation to seawater electrolysis is the generation of chlorine as a competitive anodic reaction. This work evaluates transition metal (W, Co, Fe, Sn, and Ru) doping of Mn-Mo-based catalysts as a strategy to suppress chlorine evolution while sustaining catalytic efficiency. Electrochemical evaluations in neutral chloride solution and raw seawater showed the promise of a novel Mn-Mo-Ru electrode system for oxygen evolution efficiency and enhanced catalytic activity. Subsequent stability testing in a flowing raw seawater flume highlighted the need for improved catalyst stability for long-term applications of Mn-Mo-Ru catalysts. This work highlights that elements known to be selective toward chlorine evolution in simple oxide form (e.g., RuO2) may display different trends in selectivity when used as isolated dopants, where Ru suppressed chlorine evolution in Mn-based catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗