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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 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Mixed stochastic-deterministic time-dependent density functional theory: application to stopping power of warm dense carbon

Warm dense matter (WDM) describes an intermediate phase, between condensed matter and classical plasmas, found in natural and man-made systems. In a laboratory setting, WDM is often created dynamically. It is typically laser or pulse-power generated and can be difficult to characterize experimentally. Measuring the energy loss of high energy ions, caused by a WDM target, is both a promising diagnostic and of fundamental importance to inertial confinement fusion research. However, electron coupling, degeneracy, and quantum effects limit the accuracy of easily calculable kinetic models for stopping power, while high temperatures make the traditional tools of condensed matter, e.g. time-dependent density functional theory (TD-DFT), often intractable. In this study, we have developed a mixed stochastic-deterministic approach to TD-DFT which provides more efficient computation while maintaining the required precision for model discrimination. Recently, this approach showed significant improvement compared to models when compared to experimental energy loss measurements in WDM carbon. Here, we describe this approach and demonstrate its application to warm dense carbon stopping across a range of projectile velocities. We compare direct stopping-power calculation to approaches based on combining homogeneous electron gas response with bound electrons, with parameters extracted from our TD-DFT calculations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Excess Density as a Descriptor for Electrolyte Solvent Design

Electrolytes mediate interactions between the cathode and anode and determine performance characteristics of batteries. Mixtures of multiple solvents are often used in electrolytes to achieve desired properties, such as viscosity, dielectric constant, boiling point, and melting point. Conventionally, multi-component electrolyte properties are approximated with linear mixing, but in practice, significant deviations are observed. Excess quantities can provide insights into the molecular behavior of the mixture and could form the basis for designing high-performance electrolytes. Here we investigate the excess density of commonly used Li-ion battery solvents such as cyclic carbonates, linear carbonates, ethers, and nitriles with molecular dynamics simulations. We additionally investigate electrolytes consisting of these solvents and a salt. The results smoothly vary with mole percent and are fit to permutation-invariant Redlich-Kister polynomials. Mixtures of similar solvents, such as cyclic-cyclic carbonate mixtures, tend to have excess properties that are lower in magnitude compared to mixtures of dissimilar substances, such as carbonate-nitrile mixtures. We perform experimental testing using our automated test stand, Clio, to provide validation to the observed simulation trends. We quantify the structure similarity using SOAP fingerprints to create a descriptor for excess density, enabling the design of electrolyte properties. To a first approximation, this will allow us to estimate the deviation of a mixture from ideal behavior based solely upon the structural dissimilarity of the components.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1976

Physical properties of interplanetary grains

Morphological analyses of micrometeorite craters found on lunar rocks and laboratory simulation experiments are used to formulate a meteoritic interplanetary dust particle for optical scattering calculations that is roughly spherical and has a density of 2g cm/3. The model particle has chondritic elemental abundances and also contains a high content of finely dispersed carbon.

Brownlee, D. E.↗
NASA NTRS2011

Discovery of Interstellar Anions in Cepheus and Auriga

We report the detection of microwave emission lines from the hydrocarbon anion C6H(-) and its parent neutral C6H in the star-forming region LI251 A (in Cepheus), and the pre-stellar core LI512 (in Auriga). The carbon chain-bearing species C4H, HC3N, HC5N, HC7N, and C3S are also detected in large abundances. The observations of L1251A constitute the first detections of anions and long-chain polyynes and cyanopolyynes (with more than five carbon atoms) in the Cepheus Flare star-forming region, and the first detection of anions in the vicinity of a protostar outside of the Taurus molecular cloud complex, indicating a possible wider importance for anions in the chemistry of star formation. Rotational excitation temperatures have been derived from the HC3N hyperfine structure lines and are found to be 6.2 K for L1251A and 8.7 K for LI5l2. The anion-to-neutral ratios are 3.6% and 4.1%, respectively, which are within the range of values previously observed in the interstellar medium, and suggest a relative uniformity in the processes governing anion abundances in different dense interstellar clouds. This research contributes toward the growing body of evidence that carbon chain anions are relatively abundant in interstellar clouds throughout the Galaxy, but especially in the regions of relatively high density and high depletion surrounding pre-stellar cores and young, embedded protostars.

Cordiner, M. A.↗
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 OSTI2024

Upcycling Polyethylene Waste to Advanced Carbon Materials for Energy Storage Applications

Polyethylene is notoriously difficult to upcycle because it decomposes into light gases at approximately 350-400 °C which prevents processing it at higher temperatures to convert it into high-value carbon materials, such as graphene or graphite. We address this challenge by using an air-based, thermo-oxidation process, which heats polyethylene (PE) just below the decomposition point to initiate oxidation and cross-linking of PE alkyl chains. These molecular transformations allow PE to be further graphenized or graphitized at higher temperatures without decomposing. The PE-derived graphene has a specific surface area up to 1,800 m 2/g and Raman ID/IG ratio of 0.85, which enables it to be used as an electrode material for a symmetric supercapacitor with the 1 M H2SO4 electrolyte. The PE-derived graphene material has a comparable electrochemical capacitive performance, such as power density, specific capacitance, and long cycle stability, to the commercial state of art porous carbon electrode. The stabilized PE could also be converted into highly crystalline flake graphite via low-temperature catalytic graphitization. The PE-derived graphite is used for the lithium-ion battery anode, which showed comparable electrochemical battery performance, such as reversible rate performance and long-term cyclic stability, to the current use battery-grade graphite, thus providing a scalable method to upcycle PE plastic waste into high-value carbon material.

Gao, Yuan↗
DOE OSTI2023

Enhanced Electrochemical Performance of Disordered Rocksalt Cathodes Enabled by a Graphite Conductive Additive

Cobalt-free cation-disordered rocksalt (DRX) cathodes are a promising class of materials for next-generation Li-ion batteries. Although they have high theoretical specific capacities (>300 mA h/g) and moderate operating voltages (~3.5 V vs Li/Li + ), DRX cathodes typically require a high carbon content (up to 30 wt %) to fully utilize the active material which has a detrimental impact on cell-level energy density. To assess pathways to reduce the electrode’s carbon content, the present study investigates how the carbon’s microstructure and loading (10–20 wt %) influence the performance of DRX cathodes with the nominal composition Li 1.2 Mn 0.5 Ti 0.3 O 1.9 F 0.1 . While electrodes prepared with conventional disordered carbon additives (C65 and ketjenblack) exhibit rapid capacity fade due to an unstable cathode/electrolyte interface, DRX cathodes containing 10 wt % graphite show superior cycling performance (e.g., reversible capacities ~260 mA h/g with 85% capacity retention after 50 cycles) and rate capability (~135 mA h/g at 1000 mA/g). Furthermore, a suite of characterization tools was employed to evaluate the performance differences among these composite electrodes. Overall, these results indicate that the superior performance of the graphite-based cathodes is largely attributed to the: (i) formation of a uniform graphitic coating on DRX particles which protects the surface from parasitic reactions at high states of charge and (ii) homogeneous dispersion of the active material and carbon throughout the composite cathode which provides a robust electronically conductive network that can withstand repeated charge–discharge cycles. Overall, this study provides key scientific insights on how the carbon microstructure and electrode processing influence the performance of DRX cathodes. Based on these results, exploration of alternative routes to apply graphitic coatings is recommended to further optimize the material performance.

25 ENERGY STORAGE↗
DOE OSTI2020

Laser-Plasma Spatiotemporal Cyanide Spectroscopy and Applications

This article reports new measurements of laser-induced plasma hypersonic expansion measurements of diatomic molecular cyanide (CN). Focused, high-peak-power 1064 nm Q-switched radiation of the order of 1 TW/cm 2 generated optical breakdown plasma in a cell containing a 1:1 molar gas mixture of N 2 and CO 2 at a fixed pressure of 1.1 × 10 5 Pascal and in a 100 mL/min flow of the mixture. Line-of-sight (LOS) analysis of recorded molecular spectra indicated the outgoing shockwave at expansion speeds well in excess of Mach 5. Spectra of atomic carbon confirmed increased electron density near the shockwave, and, equally, molecular CN spectra revealed higher excitation temperature near the shockwave. Results were consistent with corresponding high-speed shadowgraphs obtained by visualization with an effective shutter speed of 5 nanoseconds. In addition, LOS analysis and the application of integral inversion techniques allow inferences about the spatiotemporal plasma distribution.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Montane forest productivity across a semiarid climatic gradient

Abstract High‐elevation montane forests are disproportionately important to carbon sequestration in semiarid climates where low elevations are dry and characterized by low carbon density ecosystems. However, these ecosystems are increasingly threatened by climate change with seasonal implications for photosynthesis and forest growth. As a result, we leveraged eddy covariance data from six evergreen conifer forest sites in the semiarid western United States to extrapolate the status of carbon sequestration within a framework of projected warming and drying. At colder locations, the seasonal evolution of gross primary productivity (GPP) was characterized by a single broad maximum during the summer that corresponded to snow melt‐derived moisture and a transition from winter dormancy to spring activity. Conversely, winter dormancy was transient at warmer locations, and GPP was responsive to both winter and summer precipitation such that two distinct GPP maxima were separated by a period of foresummer drought. This resulted in a predictable sequence of primary limiting factors to GPP beginning with air temperature in winter and proceeding to moisture and leaf area during the summer. Due to counteracting winter (positive) and summer (negative) GPP responses to warming, leaf area index and moisture availability were the best predictors of annual GPP differences across sites. Overall, mean annual GPP was greatest at the warmest site due to persistent vegetation photosynthetic activity throughout the winter. These results indicate that the trajectory of this region's carbon sequestration will be sensitive to reduced or delayed summer precipitation, especially if coupled to snow drought and earlier soil moisture recession, but summer precipitation changes remain highly uncertain. Given the demonstrated potential for seasonally offsetting responses to warming, we project that decadal semiarid montane forest carbon sequestration will remain relatively stable in the absence of severe disturbance.

Knowles, John F.↗
DOE OSTI2023

Effects of forest degradation classification on the uncertainty of aboveground carbon estimates in the Amazon

Tropical forests are critical for the global carbon budget, yet they have been threatened by deforestation and forest degradation by fire, selective logging, and fragmentation. Existing uncertainties on land cover classification and in biomass estimates hinder accurate attribution of carbon emissions to specific forest classes. In this study, we used textural metrics derived from PlanetScope images to implement a probabilistic classification framework to identify intact, logged and burned forests in three Amazonian sites. We also estimated biomass for these forest classes using airborne lidar and compared biomass uncertainties using the lidar-derived estimates only to biomass uncertainties considering the forest degradation classification as well. Our classification approach reached overall accuracy of 0.86, with accuracy at individual sites varying from 0.69 to 0.93. Logged forests showed variable biomass changes, while burned forests showed an average carbon loss of 35%. We found that including uncertainty in forest degradation classification significantly increased uncertainty and decreased estimates of mean carbon density in two of the three test sites. Our findings indicate that the attribution of biomass changes to forest degradation classes needs to account for the uncertainty in forest degradation classification. By combining very high-resolution images with lidar data, we could attribute carbon stock changes to specific pathways of forest degradation. This approach also allows quantifying uncertainties of carbon emissions associated with forest degradation through logging and fire. Both the attribution and uncertainty quantification provide critical information for national greenhouse gas inventories.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

High-Fidelity and High-Performance Computational Simulations for Rapid Design Optimization of Sulfur Thermal Energy Storage

Industrial process heating (IPH) accounts for approximately 70% of US manufacturing energy use and is primarily produced by fossil fuel combustion. Approximately 1500 TWht (approximately 60%) of IPH demand is in the temperature range of 100-300. Industrial applications in this temperature range include drying, hydrothermal processing, thermal enhanced oil recovery, food and beverage, bioethanol production, etc. Cost-effective thermal energy storage (TES) that increases the utilization of waste and renewable heat (solar, geothermal, etc.) could provide significant energy savings and reliable heat sources, decrease emissions, and increase US manufacturing competitiveness through reductions in fuel consumption. TES development has historically been dominated by technologies suitable for deployment with concentrating solar power (CSP). State-of-the-art thermal storage deployed commercially with power tower CSP plants uses a 60%/40% NaNO3/KNO3 molten salt and operates between temperatures of approximately 280 degrees Celsius and 570 degrees Celsius using a two-tank configuration. However, these nitrate salts are unsuitable for operation outside of this temperature range due to a high freezing point of approximately 220 degrees Celsius, and limits on high-temperature salt stability and corrosion resistance of containment alloys. Other materials being investigated for TES include those based on: (1) sensible energy storage (various molten salt compositions, inert solid particles, rocks or pebble beds, sulfur, water, concrete, graphite, etc.), (2) latent energy storage in materials that undergo solid-liquid phase change at relevant temperatures (organic materials for low-temperature applications, inorganic salts and/or metals for high-temperature applications), or (3) thermochemical energy storage (hydrides, hydroxides, carbonates, metal oxides, etc.). The application temperature and challenges pertaining to storage material and/or containment cost, energy density, long-term thermal and cyclic stability, and charge/discharge heat transfer effectiveness drive material selection for a given IPH or electricity generation application. Sulfur is a cheap commodity at $80/ton compared to $1100 - 1300/ton for conventional salts. When using a metric of storage cost per kWh, sulfur costs around 2-3 $/kWh. Previous sulfur TES development focused on high temperature (>600 degrees) concentrated solar power applications with sulfur encapsulated in pipes and flow of gaseous HTF (air) in the shell side. However, for lower-temperature IPH applications in the range of approximately 100-300 degrees Celsius Element 16 adopted a compact and scalable TES design with molten sulfur in the shell and HTF pipes submerged in the molten sulfur bath. The low-cost molten sulfur TES for dispatchable IPH has deployment potential for broad applications. The spatial and temporal evolution of the HTF and sulfur temperature is critical to the TES system performance, and thus detailed modeling can improve understanding of the performance and facilitate design improvements. Using high performance computing and computational fluid dynamics (CFD) a low-cost molten sulfur thermal energy storage (TES) system for industrial process heating (IPH) applications was developed. The unique challenges in CFD modeling of sulfur TES are the sharp property changes of sulfur relevant to the working temperatures. Above 159, liquid sulfur undergoes polymerization, and the viscosity of sulfur rapidly increases by several orders of magnitude between 159 degrees Celsius and 188 degrees Celsius, followed by a decrease in viscosity beyond 188 degrees Celsius due to thermal bound dissociation. In addition, various concentrations of H2S impurities can also modify sulfur viscosity. This numerical challenge is especially relevant to transient simulation of the sulfur TES charging and discharging processes as the extreme property variations limit the applicability of traditional heat transfer correlations. Transient CFD simulations including the temperature-dependent sulfur properties and geometric complexity of the TES design were used to predict the effect of natural convection during charging and discharging on the heat transfer process, sulfur temperature uniformity, charge/discharge rates, and performance of the storage devices. The CFD model was validated with experimental results for a full charge and discharge cycle. The work will show 3D and 2D simulation comparisons aimed to facilitate rapid design iterations and a machine learning based design optimization approach.

CFD↗
NASA NTRS2004

Thermally Conductive Metal-Tube/Carbon-Composite Joints

An improved method of fabricating joints between metal and carbon-fiber-based composite materials in lightweight radiators and heat sinks has been devised. Carbon-fiber-based composite materials have been used in such heat-transfer devices because they offer a combination of high thermal conductivity and low mass density. Metal tubes are typically used to carry heat-transfer fluids to and from such heat-transfer devices. The present fabrication method helps to ensure that the joints between the metal tubes and the composite-material parts in such heat-transfer devices have both (1) the relatively high thermal conductances needed for efficient transfer of heat and (2) the flexibility needed to accommodate differences among thermal expansions of dissimilar materials in operation over wide temperature ranges. Techniques used previously to join metal tubes with carbon-fiber-based composite parts have included press fitting and bonding with epoxy. Both of these prior techniques have been found to yield joints characterized by relatively high thermal resistances. The present method involves the use of a solder (63 percent Sn, 37 percent Pb) to form a highly thermally conductive joint between a metal tube and a carbon-fiber-based composite structure. Ordinarily, the large differences among the coefficients of thermal expansion of the metal tube, solder, and carbon-fiber-based composite would cause the solder to pull away from the composite upon post-fabrication cooldown from the molten state. In the present method, the structure of the solder is modified (see figure) to enable it to deform readily to accommodate the differential thermal expansion.

Copeland, Robert J.↗
DOE OSTI2026

Physics-informed machine learning exploration of Na storage mechanisms in disordered carbon

Sodium-ion batteries are a cost-effective, sustainable alternative to lithium-ion systems for large-scale energy storage. However, optimizing sodium storage in carbon-based anodes with microstructural complexity and atomic disorder remains a major challenge. The intrinsic inhomogeneity of these materials produces diverse local environments, making it difficult for conventional methods to predict and control ion dynamics. Hard carbon (HC) anodes, composed of ranges of ordered-to-disordered graphitic and amorphous nanodomains, offer tunable ion storage and rate capacity, yet rationale design remains a challenge due to poorly understood correlation between local atomic feature and ion transport mechanism. Here, to address this challenge, we introduce a data-driven framework that integrates validated machine-learned interatomic potentials, large-scale molecular dynamics simulations, and machine learning to elucidate sodium transport mechanisms as a function of carbon and sodium loading densities. By computing per-ion structural descriptors and applying unsupervised learning, we identify distinct diffusion modes governed by microscopic features. Supervised analysis and correlation mapping then establish quantitative links between these transport regimes and processing variables such as bulk carbon density and sodium content. This physics-informed approach establishes quantitative structure–transport relationships and offers actionable design principles for engineering high-performance HC anodes.

Data-driven framework↗
NASA NTRS1998

NASA Advanced Fuels Program

NASA with the USAF Research Laboratory and it's industry partners, has been conducting planning and research into advanced fuels. This work is sponsored under the NASA Advanced Space Transportation Program (ASTP). The current research focus is on Alternative Hydrocarbon fuels, Monopropellants, and Solid Cryogens for storing atoms of Hydrogen, Boron, Carbon, and Aluminum. Alternative hydrocarbons that are under consideration are bi cyclo propylidene, spiro pentane, and tri propargyl amine. These three fuels have been identified as initial candidates to increase the specific impulse of hydrocarbon fueled rockets by 10-15 seconds over 02/RP-1. Formulation of these propellants is proceeding this year, and rocket engine testing is planned for the near future. Monopropellant investigations are focused on dinitramine based fuels, and potential collaborations with the US Navy. The dinitramine fuel work is being conducted under an Small Business Innovation research (SBIR) contract with the team of Orbital Technologies Corp. (Madison, WI) and SRI (Menlo Park, CA). This work may lead to a high density, high specific impulse monopropellants that can simplify the operations for launch vehicles and spacecraft. Solid Cryogens are being considered to store atoms of Hydrogen, Boron, Carbon, and Aluminum. Stored atom propellants are potentially the highest specific impulse chemical rockets that may be practical. These fuels are composed of atoms, stored in solid cryogenic particles, suspended in a cryogenic liquid or gel. The fuel would be fed to a rocket engine as a slurry or gelled cryogenic liquid with the suspended particles with the trapped atoms. Testing is planned to demonstrate the formation of the particles, and then characterize the slurry flows. Rocket propellant and propulsion technology improvements can be used to reduce the development time and operational costs of new space vehicle programs. Advanced propellant technologies can make the space vehicles safer, more operable, and better performing. Five technology areas are described: Monopropellants, Alternative Hydrocarbons, Gelled Hydrogen, Metallized Gelled Propellants, and High Energy Density Materials. The benefits of these propellants for future vehicles are outlined using mission study results and the technologies are briefly discussed.

Palaszewski, Bryan↗
DOE OSTI2021

Single Atomic Iron Site Catalysts via Benign Aqueous Synthesis for Durability Improvement in Proton Exchange Membrane Fuel Cells

Atomically-dispersed iron-nitrogen-carbon (Fe–N–C) catalysts have arisen as promising candidates for replacing the costly precious metal catalysts in fuel cells but still face some grand challenges, such as insufficient site density and durability. Herein, we report a self-assembly method in an aqueous solution to develop an atomically-dispersed iron catalyst with high oxygen reduction reaction (ORR) activity and stability in acidic electrolytes. As determined by high-resolution transmission electron microscopy (HR-TEM), X-ray absorption spectroscopy (XAS), and high-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM), this benign aqueous synthesis strategy facilitates the formation of homogeneous atomic nitrogen-coordinated iron sites embedded in a popcorn-like porous graphitic carbon matrix. These catalyst properties contribute to the improved ORR kinetic current density and mass transport. By controlling synthesis chemistry, the correlation between structure and property is systematically investigated. In this work, the iron content is the most critical material property and can regulate site density and graphitic carbon structures in the catalyst, impacting catalytic activity and stability. The enhanced performance and durability were examined in both acidic aqueous electrolytes and membrane electrode assemblies.

25 ENERGY STORAGE↗
DOE OSTI2020

Performance enhancement and degradation mechanism identification of a single-atom Co–N–C catalyst for proton exchange membrane fuel cells

Development of platinum group metal (PGM)-free catalysts for oxygen reduction reaction (ORR) has been a strategic research topic for proton exchange membrane (PEM) fuel cells. Present state-of-art PGM-free ORR catalysts are Fe, N co-doped carbon (Fe-N-C) catalysts, which unfortunately exhibit instability concerns. Herein, we report a stable atomically dispersed Co, N co-doped carbon (Co-N-C) catalyst with high Co content of 1.0 at% and the active site, i.e., the coordination of Co, is CoN2+2 in nature. The Co-N-C catalyst demonstrated high ORR activity comparable to, and high stability over 3 times better than, that of the Fe-N-C catalyst. It also achieved a high activity of 22 mA cm2 at 0.9 ViR-free and a power density of 0.61 W cm-2 under 1.0 bar H2/O2. Further, we identify two main degradation mechanisms of the PGM-free catalysts: catalyst oxidation by H2O2/radicals and demetalation. The improved stability of Co-N-C relative to Fe-N-C is attributed to less Fenton-reactive nature of Co and significantly enhanced resistance to demetalation of Co-N-C.

Xie, Xiaohong↗
DOE OSTI2025

Transforming Boron Carbon Nitride: A Carbon-to-Oxygen Switch to Boost Propane Oxidative Dehydrogenation

Hexagonal boron nitride (h-BN) catalysts exhibit high alkene selectivity in the oxidative dehydrogenation of propane (ODHP). Nevertheless, the conversion-selectivity trade-off persisted primarily due to the low density of oxygen-containing boron active species, while simple and controllable modification strategies for h-BN still face challenges. Herein, we developed an in situ carbon-to-oxygen switch strategy within a tailored boron carbon nitride (BCN) framework, in which uniformly embedded B–C 3 were transformed into B–O 3 via oxidative treatment (denoted as BNO x ). The structural evolution from B–C 3 to B–O 3 was well characterized by spectroscopy and soft X-ray absorption techniques. The resulting BNO x catalysts, enriched with B–O 3 units, demonstrated performance in ODHP, achieving a propane conversion of 50.4% with 32.7% olefin yield at 500 °C. Density functional theory (DFT) calculations confirmed that B–O 3 species preferentially lower activation barriers, rendering the process thermodynamically more favorable. In conclusion, this work introduced an in situ reconstruction method for atomic-level heteroatom-engineered h-BN catalysts, opening an avenue for advanced catalyst design across energy conversion systems.

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

Boosting the activity of non-platinum group metal electrocatalyst for the reduction of oxygen via dual-ligated atomically dispersed precursors immobilized on carbon supports

This paper describes the use of both atomically dispersed precursors (ADPs) and conductive carbon dispersion towards the synthesis of iron-based single atom electrocatalysts for the oxygen reduction reaction (ORR). For non-platinum group metal (non-PGM) catalysts, single iron, cobalt or manganese atoms coordinated with nitrogen are the most active structures towards the ORR. Achieving a high density of active sites made of single atoms is still challenging, requiring careful controls of pyrolysis to reduce the sintering of metal active sites. Herewith, we present a new strategy to synthesize iron-based single atom ORR electrocatalysts using a two pronged approach. We first designed a dual-ligated metal organic framework (MOF) precursor. This MOF was then immobilized onto Ketjen black carbon that serves as a conductive dispersion medium for creating the highly dispersed single atom sites. In this work, we demonstrate a near complete dispersion of the iron sites without obvious formation of nanoparticles. The activity of the resulting electrocatalyst exhibited an onset potential of 0.96 V and a half-wave potential of 0.84 V vs. reversible hydrogen electrode (RHE).

42 ENGINEERING↗