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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

Controlling N speciation in solution synthesis of N-doped carbon materials

Carbon-based materials, such as graphite and its functionalized/doped derivatives, are promising lightweight layered materials for hydrogen activation and storage. Their propensity to control the thermodynamics of hydrogen binding and the kinetics of hydrogen mobility strongly depends on the speciation and the arrangement of dopants. In this study, we demonstrate precise control over dopant speciation and clustering in nitrogen-containing layered carbon materials during hydrothermal synthesis. Through extensive spectroscopic characterization and first principles simulations, we demonstrate that the formation of N-motifs can be controlled by the choice of precursor and synthesis temperature. The distinct three-dimensional architecture and porosity in graphene oxide and carbon nitride-derived materials furnish a synthetic pathway for precise control over the local and global structure of nitrogen-doped carbon materials and their activity toward the activation of molecular hydrogen.

Byun, Mi Yeon [Pacific Northwest National Laborato↗
DOE OSTI2023

An emerging class of carbon materials: Synthesis and applications of carbon flowers

Porous carbon materials are widely applied in energy storage, gas adsorption, and catalysis applications because of their advantageous properties, such as high surface areas, tunable surface properties, chemical stability, high conductivity, and low cost. Recently, a flower-shaped carbon material, referred to as carbon flowers (CFs), has received attention as an emerging porous carbon material because of its unique shape. In this review, we summarize the synthetic strategies, characterization techniques, and formation mechanisms of CFs from various precursors. We also review the applications of CFs and their pros and cons. Last, we discuss challenges and perspectives for future development of CFs.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Leveraging Curvature on N–Doped Carbon Materials for Hydrogen Storage

Carbon sorbent materials have shown great promise for solid-state hydrogen (H 2 ) storage. Modification of these materials with nitrogen (N) dopants has been undertaken to develop materials that can store H 2 at ambient temperatures. In this work density functional theory (DFT) calculations are used to systematically probe the influence of curvature on the stability and activity of undoped and N-doped carbon materials toward H binding. Specifically, four models of carbon materials are used: graphene, [5,5] carbon nanotube, [5,5] D 5d -C 120 , and C 60 , to extract and correlate the thermodynamic properties of active sites with varying degrees of sp 2 hybridization (curvature). From the calculations and analysis, it is found that graphitic N-doping is thermodynamically favored on more pyramidal sites with increased curvature. In contrast, it is found that the hydrogen binding energy is weakly affected by curvature and is dominated by electronic effects induced by N-doping. These findings highlight the importance of modulating the heteroatom doping configuration and the lattice topology when developing materials for H 2 storage.

08 HYDROGEN↗
DOE OSTI2025

Low-dimensional carbon materials decorated FAPbI 3 for carbon-based perovskite solar cells

Carbon nanomaterials are at the forefront of research in perovskite solar cells (PSCs) due to their exceptional electrical, optical, and stability properties. Their diverse applications include serving as interfacial layers, additives, hole and electron transport materials, and back electrodes. While the influence of various low-dimensional carbon nanomaterial structures on crystallinity, optical and electrical performance, and overall device efficiency has been a topic of interest, it has not been thoroughly explored until now. In this study, we effectively integrated carbon quantum dots (CQDs), multi-walled carbon nanotubes (MWCNTs), and graphene into the FAPbI 3 photoactive layer using a two-step sequential deposition method. Our experiments revealed marked improvements in the photovoltaic performance of PSCs that incorporated all three types of carbon nanomaterials. In particular, the data shows significant enhancements in power conversion efficiency, demonstrating the effectiveness of these materials in optimizing device functionality. Notably, MWCNTs distinguished themselves by exhibiting a remarkable potential for enhancing long-term stability. This finding underscores the importance of selecting the right carbon nanomaterials for future PSC developments, paving the way for more reliable and efficient solar energy solutions. As a result, our research highlights the critical role of carbon nanomaterials in advancing perovskite solar technology.

14 SOLAR ENERGY↗
DOE OSTI2024

Cellulose regulated lignin/cellulose-based carbon materials with hierarchical porous structure for energy storage

Lignin has gained extensive attention as an ideal carbon precursor due to its abundance and high carbon content. However, the agglomeration of lignin and additional corrosive and unrecyclable reagents in direct pyrolysis still limit the development of lignin-based porous carbons. Herein, a facile and eco-friendly strategy was proposed to fabricate hierarchical porous lignin/cellulose-based carbon materials (LCs). In the process, cellulose nanofibrils acted as the skeleton of the bio-aerogels, which supported lignin and benefit the preparation of the LCs. Moreover, the specific surface area and the graphitization degree of LCs can be regulated by varying the cellulose content. Without activation, the bio-based carbon material (LC30) had a high specific surface area of 1770 m 2 g –1 , which displayed high specific capacitance of 216.2 F g –1 at the current density of 0.5 A g –1 . The supercapacitor based on LC30 also showed outstanding energy density of 12.3 Wh kg –1 at the power density of 50 W kg –1 . The sustainable raw material, simple and harmless preparation process, and remarkable electrochemical performance enable LC30, a promising supercapacitor electrode for energy storage.

25 ENERGY STORAGE↗
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 OSTI2024

Low-temperature dechlorination of polyvinyl chloride (PVC) for production of H 2 and carbon materials using liquid metal catalysts

Polyvinyl chloride (PVC) is ubiquitous in everyday life; however, it is not recycled because it degrades uncontrollably into toxic products above 250°C. Therefore, it is of interest to controllably dechlorinate PVC at mild temperatures to generate narrowly distributed carbon materials. We present a catalytic route to dechlorinate PVC (~90% reduction of Cl content) at mild temperature (200°C) to produce gas H 2 (with negligible coproduction of corrosive gas HCl) and carbon materials using Ga as a liquid metal (LM) catalyst. A LM was used to promote intimate contact between PVC and the catalytic sites. During dechlorination of PVC, Cl is sequestrated in the carbonaceous solid product. Later, chlorine is easily removed with an acetone wash at room temperature. The Ga LM catalyst is reusable, outperforms a traditional supported metal catalyst, and successfully converts (untreated) discarded PVC pipe.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Neutron imaging of hydrogenous gases in porous-carbon materials around phase transitions

Focus herein is on hydrogenous gases interacting with porous-carbon materials on activated biochar at pressures ranging from 0 to 100 bar and temperatures from room (ambient) to cryogenic. Neutron radiography was conducted using a custom-made cell system to simultaneously image pure gas and gas interacting with the porous carbon. From neutron attenuation, the cross sections of methane and ethane and number concentrations were determined for different pressures and temperatures and compared with corresponding reference data. Sorption properties of the porous materials were investigated in situ with methane, ethane, and propane.

Ossler, Frederik [Lund University, Sweden]↗
DOE OSTI2024

Enhanced CO 2 Adsorption Capacity in Highly Porous Carbon Materials Derived from Melamine-Formaldehyde Resin

Here, the present study explores the synthesis of N-doped carbon materials with large surface porosity using commercial melamine-formaldehyde resin as the precursor and KOH as the activator. The resin was carbonized first and then activated by KOH with varying KOH amount and activation temperature. Notably, the as-obtained sorbents display advanced porosity with the highest surface area and pore volume of 1591 m 2 /g and 0.74 cm 3 /g, respectively, along with high N content ranging from 6.43 to 18.34 wt %. Remarkably, maximum CO 2 capture amounts of 5.42 and 3.52 mmol/g were accomplished at 0 and 25 degrees C, 1 bar for as-synthesized carbons. Systematic studies point out that narrow microporosity is the major factor determining the CO 2 uptake of these carbons under ambient pressure. Furthermore, these sorbents display notable CO 2 selectivity, rapid adsorption kinetics, moderate heat of adsorption, substantial dynamic CO 2 capture capacity, and stable recyclability. These results underscore the potential of melamine-formaldehyde resin-derived N-doped porous carbon as an efficient and versatile adsorbent for CO 2 capture.

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

Lignite-Derived Carbon Materials for Lithium-Ion Battery Anodes

This project involved collaboration between the University of North Dakota (UND) College of Engineering & Mines, Clean Republic, LLC (CR), and the North American Coal Corporation (NACoal) to develop advanced LIBs anodes from lignite-derived carbon materials. The overall goal of the project was to develop advanced anode materials for LIBs from lignite-derived carbon feedstocks.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2025

Upcycling Polyethylene Waste Into Advanced Carbon Materials Used for Energy Storage Applications

Upcycling plastic into advanced carbons, such as graphite and graphene, offers attractive options to manage waste streams by converting the plastic into carbon electrode materials for energy storage devices. However, polyethylene (PE) 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 advanced carbons. This work addresses this challenge by oxidatively functionalizing PE between 300-330 C which stabilizes it for higher temperature processing into graphite & graphene. In addition, the graphite & graphene are tested as lithium-ion battery or supercapacitor electrodes where their electrochemical performances outperform commercial materials.

graphene↗
DOE OSTI2025

Upcycling Polyethylene Waste Into Advanced Carbon Materials Used for Energy Storage Applications

Upcycling plastic into advanced carbons, such as graphite and graphene, offers attractive options to manage waste streams by converting the plastic into carbon electrode materials for energy storage devices. However, polyethylene (PE) 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 advanced carbons. This work addresses this challenge by oxidatively functionalizing PE between 300-330 C which stabilizes it for higher temperature processing into graphite & graphene. In addition, the graphite & graphene are tested as lithium-ion battery or supercapacitor electrodes where their electrochemical performances outperform commercial materials.

graphene↗
DOE OSTI2023

Functionalized Mesoporous Carbon Materials for Effective Recovery of Rare Earth Elements from NdFeB Magnet Scrap

The increasing demand and high dependence on international supplies of rare earth elements (REEs) have prompted the US to explore alternative resources and sustainable technologies for domestic REE production. One potential resource is the secondary electronic and industrial wastes at DoD complexes and across the US. These hazardous wastes require high costs for the maintenance and remediation, but their high-REE contents offer unique opportunities for REE recovery. Current hydrometallurgical technologies for REE extraction are energy intensive and costly, with low REE recovery efficiency and the generation of hazardous secondary wastes. Thus, it is crucial to develop high efficiency and environmental-friendly technologies for REE extraction and recovery from the secondary wastes. This project aims to develop novel functionalized mesoporous carbon materials for effective recovery of REEs from NdFeB magnet scrap. The proposed novel functionalized materials will be applied in a solid-liquid separation platform that can effectively extract, recover and separate REEs from NdFeB magnet scrap (the current focus), but also from other secondary electronic/industrial wastes in the future, minimize the generation of secondary hazardous wastes, and offset the management costs for existing waste streams.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Towards Automated Design of Polymer Precursors for Rational Design of Porous Carbon-Materials [Slides]

Overview: Developed capability enables easy building of realistic polymer structures and a straightforward evaluation of polymer properties using different computational approaches. Topics of relevance to LANL mission: fundamental understanding of gas, vapor, ion, and liquid transport in polymer materials with applications in carbon capture, clean energy, hydrogen production (e.g., fuel cells and electrolyzes); Toxic element removal; Design of polymer binders in explosives. Workforce Development: Project provided a valuable opportunity to for a PI to manage a LANL research effort, expand collaborations (e.g., MPA division), and establish research topic that aligns with the LANL mission; The capability built was highlighted in the proposal "Versatile Polyolefins-Based Ionomer Platform for Next Generation Polymer Electrolyte Membrane and Hydrogen Production" lead by InnoSense LLC in collaboration with MPA-1 and T-1 as a response to DOE's call DE-FOA-0003003: Science Foundations for Energy Earthshots.

36 MATERIALS SCIENCE↗
DOE OSTI2024

17 O NMR Spectroscopy Reveals CO 2 Speciation and Dynamics in Hydroxide-Based Carbon Capture Materials

Carbon dioxide capture technologies are set to play a vital role in mitigating the current climate crisis. Solid-state 17 O NMR spectroscopy can provide key mechanistic insights that are crucial to effective sorbent development. In this work, we present the fundamental aspects and complexities for the study of hydroxide-based CO 2 capture systems by 17 O NMR. We perform static density functional theory (DFT) NMR calculations to assign peaks for general hydroxide CO 2 capture products, finding that 17 O NMR can readily distinguish bicarbonate, carbonate and water species. However, in application to CO 2 binding in two test case hydroxide-functionalised metal-organic frameworks (MOFs) – MFU-4l and KHCO 3 -cyclodextrin-MOF, we find that a dynamic treatment is necessary to obtain agreement between computational and experimental spectra. We therefore introduce a workflow that leverages machine-learning force fields to capture dynamics across multiple chemical exchange regimes, providing a significant improvement on static DFT predictions. In MFU-4l, we parameterise a two-component dynamic motion of the bicarbonate motif involving a rapid carbonyl seesaw motion and intermediate hydroxyl proton hopping. For KHCO 3 -CD-MOF, we combined experimental and modelling approaches to propose a new mixed carbonate-bicarbonate binding mechanism and thus, we open new avenues for the study and modelling of hydroxide-based CO 2 capture materials by 17 O NMR.

NMR spectroscopy↗
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 OSTI2024

Utilizing coal-derived solid carbon materials towards next-generation smart and multifunction pavements

This project focused on developing an eco-friendly, multifunctional pavement system, called Coal-Derived Carbon Enabled Smart Pavement (CDC-SP), using coal-derived materials. The system utilizes coal-derived pyrolyzed char as a key component to create electrically conductive asphalt concrete for smart pavements that offer self-heating, self-sensing, and self-healing capabilities. These functions are made possible by the conductive properties of coal-char, which enable Ohmic heating for snow and ice deicing, piezoresistivity for self-sensing, and induction heating for self-healing of cracks caused by stress or aging. The team successfully created CDC-SP samples with over 50% coal char composition, demonstrating desirable mechanical properties such as rutting resistance, moisture susceptibility, and cracking resistance. These samples also exhibited strong electrical and thermal conductivity, making them ideal for heating applications. Extensive tests confirmed the pavement’s effectiveness in melting ice and snow and maintaining durability under environmental conditions. The CDC-SP presents a promising approach to integrating U.S. domestic coal resources into infrastructure projects, providing environmental and economic benefits by enhancing pavement performance while utilizing low-cost coal-derived materials. Further research and compliance with industry standards are recommended before commercial scaling.

01 COAL, LIGNITE, AND PEAT↗