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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 595 records · Page 33
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Hierarchically Porous Carbons with Highly Curved Surfaces for Hosting Single Metal FeN 4 Sites as Outstanding Oxygen Reduction Catalysts

Iron–nitrogen–carbon (Fe₋N₋C) materials have emerged as a promising alternative to platinum-group metals for catalyzing the oxygen reduction reaction (ORR) in proton-exchange-membrane fuel cells. However, their low intrinsic activity and stability are major impediments. Herein, an Fe₋N–C electrocatalyst with dense FeN 4 sites on hierarchically porous carbons with highly curved surfaces (denoted as FeN 4 - hc C) is reported. The FeN 4 - hc C catalyst displays exceptional ORR activity in acidic media, with a high half-wave potential of 0.85 V (versus reversible hydrogen electrode) in 0.5 m H 2 SO 4 . When integrated into a membrane electrode assembly, the corresponding cathode displays a high maximum peak power density of 0.592 W cm -2 and demonstrates operating durability over 30 000 cycles under harsh H 2 /air conditions, outperforming previously reported Fe–N₋C electrocatalysts. These experimental and theoretical studies suggest that the curved carbon support fine-tunes the local coordination environment, lowers the energies of the Fe d-band centers, and inhibits the adsorption of oxygenated species, which can enhance the ORR activity and stability. This work provides new insight into the carbon nanostructure–activity correlation for ORR catalysis. It also offers a new approach to designing advanced single-metal-site catalysts for energy-conversion applications.

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

A Goldilocks Approach to Water Management: Hydrochannel Porous Transport Layers for Unitized Reversible Fuel Cells

Abstract This work presents a novel porous transport layer (PTL), the hydrochannel PTL, that enables improved water management and record high round trip efficiency in unitized reversible fuel cells (URFCs). URFCs require rapid transport of O 2 and H 2 O to provide high performance in both fuel cell and water electrolyzer operation, but cell design is complicated by conflicting water management requirements: electrolyzers perform best with high liquid water saturation, whereas fuel cells perform best when liquid water saturation is as low as possible while still maintaining effective ionomer hydration. The hydrochannel PTL circumvents this obstacle by providing hydrophilic channels for water transport through an otherwise hydrophobic PTL, enabling optimal performance in both fuel cell and water electrolyzer modes. Neutron radiography measurements of water content in both operating modes confirm that the hydrochannel PTL enables high performance due to its improved water management capabilities.

25 ENERGY STORAGE↗
DOE OSTI2025

Upcycling Polyethylene Waste into Hybrid Graphitic Porous Carbon Materials Used in High‐Performance Zinc‐Ion Hybrid Capacitors

Polyethylene (PE) waste is a challenge to upcycle into useful materials because this plastic tends to decompose into volatile compounds when heated at relatively low temperatures. In this work, mixtures of PE wastes into a hybrid graphitic porous carbon (HGPC) by a thermal oxidation pretreatment step, with assistance of an inert solid additive (KCl), to functionalize, crosslink, and stabilize the PE waste followed by carbonization and catalytic graphitization steps with a potassium carbonate catalyst, are upcycled. The PE waste‐derived HGPC (PW‐HGPC) has a hybrid structure composed of graphene‐like carbon nanosheets grown on the surface of carbon particles, high porosity with specific surface area, up to 1,763 m 2 g −1 , and good graphitic degree with average Raman I 2D / I G ratios of 0.53. When used as cathode material for zinc‐ion hybrid capacitors, this PW‐HGPC exhibits an excellent specific capacity, up to 126.7 mAh g −1 , at high mass loading of 10 mg cm −2 . Moreover, PW‐HGPC exhibits remarkable cycling stability with capacity retention of >94% after 10 000 cycles. Additionally, the KCl is recycled and reused over five times. This method provides a new solution for upcycling PE wastes into high value‐added carbon materials, not only for zinc‐ion hybrid capacitors but also for other electrochemical energy storage device applications.

hybrid graphitic porous carbon↗
DOE OSTI2022

Super-Large-Scale Hierarchically Porous Films Based on Self-Assembled Eye-Like Air Pores for High-Performance Daytime Radiative Cooling

Metal-free polymer daytime radiative cooling coatings with hierarchical eye-like air pores are proposed and fabricated with a super-large-scale film-stretching method. The hierarchically porous film (HPF) can be further coated with polymethyl methacrylate (PMMA) micro-hemispheres, forming coated HPF (cHPF), which do not dramatically change the optical or thermal properties. The cHPF is slightly better with a lower solar absorptivity (2.4%) and a higher thermal emissivity over the atmospheric transparency window (90.1%). The low solar absorptivity is due to the strong scattering of the hierarchical eye-like air pores, while the molecular vibrations and the focusing effect of the PMMA micro-hemispheres contribute to the high emissivity. Further, an average mid-day temperature reduction of 7.92 °C is achieved relative to the air temperature, and the average cooling power reaches 116.0 W m -2 , which are much better than the cooling performances of the commercial cooling cushion. During the day, the cHPF-covered simulated building is up to 6.47 and 4.84 °C cooler than the ambient and the white painted counterpart, respectively. The film is durable and resistant to chemical etching, and very promising to use globally, especially in warm and tropical regions.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Structural Manipulation of a Zirconocene-Based Porous Coordination Cage Using External and Host–Guest Stimuli

Porous coordination cages (PCCs) constructed from a zirconocene-based cluster have drawn great attention for their high stability and structural tunability. These features have enabled these cages to be utilized for a wide array of applications. Here this work demonstrates the structural flexibility and stimulus-responsive features of two interconvertible zirconocene-based PCCs. The subjects, PCC-20c (capsular) and PCC-20t (tetrahedral), are constructed from the same cluster and ligand but exhibit different shapes and properties. In the synthetic study of the cages, it is found that higher temperatures of synthesis yield PCC-20c in several different crystalline phases while lower temperatures of synthesis yield pure phase PCC-20t. Thermodynamic studies on the interconversion of the two cages show that the conversion from PCC-20t into PCC-20c is an entropically driven process and can be largely affected by the solvent environment. Additionally, the process of PCC-20t/c conversion can be mediated by the counter anions and light irradiation as evidenced by the change in equilibrium constants under these influences. The current studies are conducted to decipher how the PCC-20t/c phase can be controllably synthesized, interconverted, and their properties can be modified under the use of external stimuli: heat, light, and guest molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Robust perfluorinated porous organic networks: Succinct synthetic strategy and application in chlorofluorocarbons adsorption

Fluorinated porous organic networks (F-PONs) have demonstrated unique properties and applications, but approaches capable of affording F-PONs with high fluorine content and robust nanoporous architecture under metal-free and easy handling conditions are still rarely reported. Herein, using polydivinylbenzene (PDVB) as an easily available precursor, a novel and straightforward approach was developed to afford F-PONs via a dehydrative Friedel-Crafts reaction using perfluorinated benzylic alcohols as the cross-linking agent promoted by Brønsted acid (trifluoromethanesulfonic acid. Furthermore, the afforded material (F-PDVB) featured high fluorine content (22 at.%), large surface area (771 m 2 ∙g -1 ), and good chemical/thermal stability, rendering them as promising candidates for the adsorption of CO 2 , hydrocarbons, fluorocarbons, and chlorofluorocarbons, with weight capacities up to 520 wt% being achieved. This simple methodology can be extended to fabricate fluorinated hyper-crosslinked polymers (F-HCPs) from rigid aromatic monomers. The progress made in this work will open new opportunities to further expand the involvement of fluorinated materials in large scale applications.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2023

Neural Network-Based Variational Methods for Solving Quadratic Porous Medium Equations in High Dimensions

Here, in this paper, we propose and study neural network-based methods for solutions of high-dimensional quadratic porous medium equation (QPME). Three variational formulations of this nonlinear PDE are presented: a strong formulation and two weak formulations. For the strong formulation, the solution is directly parameterized with a neural network and optimized by minimizing the PDE residual. It can be proved that the convergence of the optimization problem guarantees the convergence of the approximate solution in the $L^1$ sense. The weak formulations are derived following (Brenier in Examples of hidden convexity in nonlinear PDEs, 2020) which characterizes the very weak solutions of QPME. Specifically speaking, the solutions are represented with intermediate functions who are parameterized with neural networks and are trained to optimize the weak formulations. Extensive numerical tests are further carried out to investigate the pros and cons of each formulation in low and high dimensions. This is an initial exploration made along the line of solving high-dimensional nonlinear PDEs with neural network-based methods, which we hope can provide some useful experience for future investigations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Controllable oxygen vacancy defect engineering of BiVO 4 porous structures for room temperature NH 3 detection

Controlling structural features of sensing material while judiciously introducing vacancy defect states for revamping the electronic properties of the sample to obtain its superior gas sensing performance, is quite rare. Herein, we report for the first time, the room temperature (RT) ammonia (NH 3 ) detection of peanut-like porous bismuth vanadate (BiVO 4 ) with a stable monoclinic phase. The developed BiVO 4 possess abundant oxygen vacancies and porosity by virtue of calcinations (400–800 ℃). BiVO 4 calcined at 400 ℃ exhibits high selectivity towards NH 3 with a maximum response of 1421 @ 270 ppm at RT, which is 2.5 fold enhanced compared to without calcined BiVO 4 (response of 547 @ 270 ppm NH 3 ). The oxygen defective BiVO 4 appeared highly durable and stable even under high humid conditions (∼60 %). Besides, the porosity of BiVO 4 not only enhances the specific surface area (19.8 m 2 /g) but also results in fast diffusion of NH 3 molecules, leading to a reduction in the decay time (34 s for 90 ppm NH 3 ). The density functional theory (DFT) uncovers that the oxygen vacancy formation in BiVO 4 augments the NH 3 sensing capabilities by enhancing the adsorption energy of NH 3 . This work provides insight into the sensing mechanism of increased response caused by defect engineering and porosity, which will be favourable for fabricating high-performance NH 3 sensors at RT.

DFT analysis↗
DOE OSTI2021

Quasi-brittle porous material: Simulated effect of stochastic air void structure on compressive strength

Highlights: • A simulation procedure to study the effect of porosity on the compressive strength of a quasi-brittle material is introduced • Based on the simulated results, the relationship between compressive strength and air void fraction (porosity) is presented. • A linear relationship was achieved between the cubic root of porosity and the simulated compressive strength. The effect of porosity comprised of spherical air voids on the compressive strength of quasi-brittle material was studied via simulations. The simulated porous structures were based on pore size distributions of two mortar samples measured by X-ray microtomography. While the simulation method set practical limits on the size of sample, the base of the statistics was established by simulating 128 small structures generated by sampling from pore structures of two mortars. By studying the application of the classical strength-porosity formulas to the simulated data, a new simple model was formed. A linear relationship was achieved between the cubic root of air void fraction (porosity) and the simulated compressive strength. The reasons for scattering of simulated strength around fitted trend remained unresolved in this study; no clear dependence on pore number or other distribution properties was observed. With the presented simulation approach, the dependence of compressive strength on porosity is achieved independently of disturbances that occur in experimental studies creating understanding of compressional behavior of low porosity materials.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Prediction of moisture transfer in cement-based materials: Use of a porous network model to access transfer parameters

Knowing the water transport phenomena is fundamental for understanding the durability of cement-based materials. The moisture content within cementitious materials is of primary importance because it has a direct influence on mechanical (shrinkage, creep) and chemical (penetration of aggressive agents) degradation. Many models based on the determination of the transfer properties of the material under study already exist but require fitting of the parameters to find the experimental kinetics. Transfer parameters are generally estimated from the empirical approaches developed for soils by Van Genuchten and the water vapour diffusion reduction factor is often calculated via Millington's semi-empirical model. In this paper, we make a proposal to improve the prediction of moisture transfer, through mechanisms such as drying, capillary imbibition and water vapour permeability in cement-based materials, by using a porous network model to access the transfer parameters.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Thermo-chemo-mechanical understanding of damage development in porous cementitious materials exposed to sodium chloride under thermal cycling

Interactions between sodium chloride (NaCl) and cementitious materials have shown to facilitate premature deteriorations of concrete in cold environments. NaCl chemically interacts with tri‑calcium aluminate (C{sub 3}A) and monosulfate (AF{sub m}) resulting in a chemical phase change during thermal cycling. The chemical phase change can create damage in porous cementitious materials. Experimental and thermodynamic modeling were conducted in this study to understand the thermo-chemo-physical interactions between NaCl and cementitious materials and identify the source of the chemical phase change. Results indicates that the destructive chemical phase change is the formation of mirabilite (Na{sub 2}SO{sub 4}.10H{sub 2}O). It was found that the phase change temperature of mirabilite is strongly influenced by the concentration of NaCl in the solution. At high concentration NaCl solutions (>10% by mass), mirabilite is formed due to the release of a small amount of sulfate ions from the concrete matrix.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Applying a Compact Porous Media Model to Numerically Derive Resistance Coefficients for Lattice Structures

Additive Manufacturing allows for exploring various geometries to achieve specific engineering criteria. Lattices are one geometry with unique properties, including being periodically repeating structures which allow flow through them to be represented as a porous media according to Darcy-Forchheimer equations. These equation’s coefficients are generally experimentally derived, but this work demonstrates the ability to numerically derive them with CFD. Simulations were performed using three-dimensional stead state Reynolds-averaged Navier-Stokes with a k-ω Shear Stress Transport turbulence model using Ansys Fluent. Three lattice geometries were investigated and drag coefficients were derived. The method was validated against externally published data for similar geometries demonstrating strong agreement, and grid convergence for all simulations was calculated with a Grid Convergence Index method. Wall roughness is demonstrated to have a non-negligible impact on results and roughness values are considered for the primary focus Octahedral geometry where both smooth wall and rough wall coefficients were derived. The porosity coefficients for the Octahedral geometry at 1.0 [m/s] were found to be 2.89×10 6 and 2.90×10 6 [1/(Pa*m*s)] for the permeability coefficients, 6.37×10 1 and 5.44×10 1 [m 2 /kg] for the inertial resistance coefficients, and with a max pressure drop of 5116.7 [Pa] and 4429.5 [Pa] for the smooth walls and rough walls, respectively. The derived numerical method enables rapid exploration and optimization of new lattice designs for diverse engineering applications.

42 ENGINEERING↗
DOE OSTI2020

Effects of various parameters of different porous transport layers in proton exchange membrane water electrolysis

Porous transport layers (PTLs) play an important role in proton exchange membrane water electrolysis (PEMWE) cells. The PTL facilitates water and gas transport, as well as thermal and electrical conduction, and is required to sustain good contact with adjacent components. It is expected that using PTLs with variations in material properties such as structure, composition, thickness and wettability results in performance changes of the PEMWE. Here, a general mathematical PEMWE model is developed that separates and analyzes the contributions of ohmic, activation, diffusion and Nernst potentials. For model validation, three inherently different anode PTL structures (carbon paper, sintered titanium particles, and titanium felt) are operated over a range of conditions. Additionally, the effects of PTL wettability were used to verify the model using Polytetrafluoroethylene (PTFE) treated Toray papers with PTFE loading ranging from 0% to 20%. The modeling results of both PTFE treated and untreated materials show good agreement with the experimental data. Mass transport or diffusion loss is the primary reason for performance differences between PTFE treated and untreated PTLs. Sintered titanium PTLs with thicknesses above 1 mm suffer from up to 33% increased ohmic losses without indicating any obvious changes in activation and diffusion losses when compared to untreated PTLs. The losses of the cell increase when using PTFE treated Toray paper. Individual contributions are quantified and assigned to increased ohmic, activation, and diffusion losses. In conclusion, the proposed model offers insights into the overpotential contributions of a PEMWE. It is a useful tool for predicting performance of various PTL materials and can be applied for PTL development and optimization efforts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Machine learning assisted rediscovery of methane storage and separation in porous carbon from material literature

Porous carbon (PC) has been widely regarded as one of the most promising absorbents for methane storage. Studies show that its uptake capacity and selectivity highly depend on textural structures. Although much effort has been made, unveiling their detailed structure-performance relationship remains a challenge. Here, we propose an innovative study where, with the assistance of machine learning, the hidden relationship of the textural structures of PC with the methane uptake and separation can be derived from existing data in material literature. Machine learning models were trained by the data, including specific surface area, micropore volume, mesopore volume, temperature, and pressure as the input variables and methane uptake as the output variable for prediction. Among the tested models, the multilayer perceptron (MLP) shows the highest accuracy in predicting the methane uptake. In addition, the model enables to automatically construct a uptake performance map in terms of micropore volume and mesopore volume. The obtained MLP model was also extended to explore the CO 2 /CH 4 selectivity by retraining it with the data collected from literature of PC for the CO 2 uptake. Finally, the constructed 2D selectivity map shows that the high selectivity can be achieved in the low CH 4 uptake region.

42 ENGINEERING↗
DOE OSTI2021

Mathematical modeling of novel porous transport layer architectures for proton exchange membrane electrolysis cells

Thin foil based porous transport layers (PTLs) that contain highly structured pore arrays have shown promise as anode PTLs in proton exchange membrane electrolysis cells. These novel PTLs, fabricated with advanced manufacturing techniques, produce thin, tunable, multifunctional layers with reduced flow and interfacial resistances and high thermal and electric conductivities. To further optimize their design, it is important to understand their fundamental impact on the transport of protons, electrons, and liquid/vapor mixtures in the electrode. In this work, we develop a two-dimensional multiphysics model to simulate the coupled electrochemistry and multiphase transport in an electrolysis cell operated with the novel PTL architecture. The results show that larger pores improve access of water to the anode catalyst layer, which is beneficial for both the oxygen evolution reaction and membrane hydration. Larger pore sizes also improve oxygen gas transport from the catalyst layer, because generated oxygen gas is forced to travel in-plane through the anode catalyst layer until it reaches a pore opening that is connected to a channel. The discussed results confirm that the proposed thin foil based PTLs are fundamentally different from conventional PTLs, such as felts or layered meshes. The model developed in this work also provides generalizable insight into fundamental PEMEC phenomena, such as the competition between liquid and gas phase transport, membrane hydration and water management, and nonuniform electrochemical reactions, which are processes relevant to all PEMEC designs.

25 ENERGY STORAGE↗
DOE OSTI2021

Iron-based sulfur and nitrogen dual doped porous carbon as durable electrocatalysts for oxygen reduction reaction

The widespread use of fuel cell technology is hampered by the use of expensive and scarce platinum metal in electrodes which is required to facilitate the sluggish oxygen reduction reaction (ORR). In this work, a viable synthetic approach was developed to prepare iron-based sulfur and nitrogen dual doped porous carbon (Fe@SNDC) for use in ORR. Benzimidazole, a commercially available monomer, was used as a precursor for N doped carbon and calcined with potassium thiocyanate at different temperatures to tune the pore size, nitrogen content and different types of nitrogen functionality such as pyridinic, pyrrolic and graphitic. The Fe@SNDC–950 with high surface area, optimum N content of about 5 at% and high amount of pyridinic and graphitic N displayed an onset potential and half-wave potential of 0.98 and 0.83 V vs RHE, respectively, in 0.1 M KOH solution. The catalyst also exhibits similar oxygen reduction reaction performance compared to Pt/C (20 wt%) in acidic media. Furthermore, when compared to commercially available Pt/C (20 wt%), Fe@SNDC–950 showed enhanced durability over 6 h and poison tolerance in case of methanol crossover with the concentration up to 3.0 M in oxygen saturated alkaline electrolyte. Finally, our study demonstrates that the presence of N and S along with Fe-N moieties synergistically served as ORR active sites while the high surface area with accessible pores allowed for efficient mass transfer and interaction of oxygen molecules to the active sites contributing to the ORR activity of the catalyst.

08 HYDROGEN↗
DOE OSTI2025

Linking structure to performance: Characterization of porous transport layers for high-pressure water electrolysis

Proton exchange membrane (PEM) water electrolysis is a promising technology to produce cost-efficient hydrogen. PEM electrolyzers offer a large current density range and the ability to operate at differential pressure which can be used to minimize both capital and operational expenditures. However, directly producing pressurized hydrogen at the cathode results in pushing the membrane against the anode porous transport layer (PTL). This can lead to detrimental effects, such as membrane deformation or ruptures, which depend on membrane properties as well as PTL material properties such as pore size, structure, and morphology. In this work, a range of sinter and felt-based commercial PTLs are evaluated for their contributions to the cell's electrochemical and H 2 crossover performance at cathode pressures up to 30 bar. X-ray tomography and post-operando optical microscopy are used to assess the morphology of the PTLs, and the PTL induced deformation experienced by the catalyst coated membrane (CCM), respectively. PTL samples with lower porosity were found to reduce both the cell voltage and the amount of H 2 permeating from the cathode to the anode exhaust, which was ascribed to improved catalyst layer contact and reduced membrane deformation, respectively. The best performing PTLs improved electrolyzer efficiency by ~1.5 kWh/kg H2 . Specifically, 1 kWh/kg H2 was gained due to reducing membrane deformation and decreasing H 2 crossover. The remainder 0.5 kWh/kg H2 were achieved by improving the electrical contact at the electrode/PTL interface which decreased cell voltage.

08 HYDROGEN↗
DOE OSTI2026

High-Throughput Uniformity and Defect Monitoring in Low-Temperature Electrolysis Porous Transport Layers Using X-Ray Radiography

Effective quality control (QC) for manufacturing proton exchange membrane water electrolysis (PEMWE) components is critical to enabling widespread adoption of the technology for hydrogen generation. This study investigates X-ray radiography as a novel, high-throughput, potentially in-line QC technique for detecting defects and assessing material property distributions in titanium-based porous transport layers (PTLs) which constitute a crucial component of low temperature PEMWE stacks. We obtain radiographs of a set of fifteen PTLs and model their absorbance of the broadband radiation as a second-order polynomial to account for the non-monoenergetic radiation source used in this study. The resulting model serves as a basis for predicting the areal density and porosity distributions of the PTLs. We find radiography successful in detecting multiple instances of defects, including holes/depressions, cracks, and excess material on the surface or in the pores of the material, demonstrating its potential as a robust in-line QC tool for PTL manufacturing.

08 HYDROGEN↗