Efficient Process for the Production of High Conductivity, Carbon-rich Materials from Coal
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Effect of Methyl Groups on Formation of Ordered or Layered Graphitic Materials from Aromatic Molecules
Abstract Developing functionally complex carbon materials from small aromatic molecules requires an understanding of how the chemistry and structure of its constituent molecules evolve and crosslink, to achieve a tailorable set of functional properties. Here, molecular dynamics (MD) simulations are used to isolate the effect of methyl groups on condensation reactions during the oxidative process and evaluate the impact on elastic modulus by considering three monodisperse pyrene‐based systems with increasing methyl group fraction. A parameter to quantify the reaction progression is designed by computing the number of new covalent bonds formed. Utilizing the previously developed MD framework, it is found that increasing methylation leads to an almost doubling of bond formation, a larger fraction of the new bonds oriented in the direction of tensile stress, and a higher basal plane alignment of the precursor molecules along the direction of tensile stress, resulting in enhanced tensile modulus. Additionally, via experiments, it is demonstrated that precursors with a higher fraction of methyl groups result in a higher alignment of molecules. Moreover, increased methylation results in the lower spread of single molecule alignment which may lead to smaller variations in tensile modulus and more consistent properties in carbon materials derived from methyl‐rich precursors.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Effect of CO 2 Concentration on the Microbial Activity of Orenia metallireducens (Strain Z6) in Surface Inert Materials
Carbon dioxide (CO 2 ) sequestration has garnered widespread attention as a key strategy for mitigating CO 2 emissions and combating the greenhouse effect. However, the mechanisms underlying the interactions between CO 2 , widespread siliceous minerals and biological processes remain unclear. The present study explored the potential impacts of different CO 2 concentrations on microbial activity, environmental conditions and their feedback on the fate of CO 2 . A total of 20 experimental conditions was created, with the variables including different natural and synthetic siliceous minerals (e.g., quartz sand and a type of commercial glass beads), the presence or absence of the iron-reducing microorganism Orenia metallireducens (strain Z6) and varying CO 2 concentrations (0%, 20%, 50%, 100%) in the presence of ferrihydrite and pyruvate. Geochemical, microbial and mineralogical analyses revealed that elevated CO 2 concentrations significantly inhibited microbial Fe(III) reduction and pyruvate metabolism. Interestingly, compared to cultures without mineral amendments or those with glass beads alone, the addition of quartz sand enabled strain Z6 to better withstand the environmental stress caused by elevated CO 2 , promoting pyruvate fermentation and iron reduction. In addition to an increased pH, the formation of siderite, hematite and vivianite was also observed in the bioactive systems. Although both glass beads and quartz sand were primarily composed of silica, differences in the mineral structure, elemental composition and acid neutralization capacity rendered quartz sand more chemically active and unexpectedly led to greater CO 2 sequestration.
CO2 stress↗
Shape‐Stabilization of Phase Change Materials with Carbon‐Conscious Poly(hydroxy)Urethane Foams
Thermal energy regulation is a significant challenge, contributing to over 30% of annual greenhouse gas emission (GHG) emissions. Phase change materials (PCMs) offer a promising solution by storing thermal energy, which can enable the reuse of waste heat for heating and cooling; however, developing materials for shape-stabilized PCMs remains crucial. This work investigates a self-foaming poly(hydroxy)urethane (PHU), derived from a non-isocyanate polyurethane (NIPU), as a porous support for shape-stabilizing paraffinic and salt hydrate PCMs. PHU-encapsulated paraffinic PCMs exhibited excellent thermal stability over repeated cycles. Thermal stability with salt hydrate PCMs, specifically calcium chloride hexahydrate (CaCl 2 •6H 2 O), is achieved by the incorporation of 5 wt.% barium carbonate (BaCO 3 ) into the PHU foam. This enabled stable cycling for over 48 cycles with desirable thermal properties, i.e., a melting point ≈30 °C, high enthalpy (ca. 138 J g −1 per cycle), and a consistent freezing point ≈20 °C, making it suitable for applications in buildings and electric vehicle battery insulation. Also, incorporating graphite (1.5–10 wt.%) into the foam enhanced the thermal conductivity of shape-stabilized CaCl 2 •6H 2 O during heating and cooling cycles. Overall, the approach detailed here offers a carbon-conscious and chemically tunable material for thermal energy storage.
25 ENERGY STORAGE↗
Size- and Temperature-Dependent Suppression of Phonon Thermal Conductivity in Carbon Nanotube Thermoelectric Films
Heat transport in nanoscale carbon materials such as carbon nanotubes and graphene is normally dominated by phonons. Here, measurements of in-plane thermal conductivity, electrical conductivity, and thermopower are presented from 77–350 K on two films with thickness <100 nm formed from semiconducting single-walled carbon nanotubes. These measurements are made with silicon–nitride membrane thermal isolation platforms. The two films, formed from disordered networks of tubes with differing tube and bundle size, have very different thermal conductivity. One film matches a simple model of heat conduction assuming constant phonon velocity and mean free path, and 3D Debye heat capacity with a Debye temperature of 770 K. The second film shows a more complicated temperature dependence, with a dramatic drop in a relatively narrow window near 200 K where phonon contributions to thermal conductivity essentially vanish. This causes a corresponding large increase in thermoelectric figure-of-merit at the same temperature. A better understanding of this behavior can allow significant improvement in thermoelectric efficiency of these low-cost earth-abundant, organic electronic materials. Finally, heat and charge conductivity near room temperature is also presented as a function of doping, which provides further information on the interaction of dopant molecules and phonon transport in disordered nanotube films.
36 MATERIALS SCIENCE↗
Heat-treated glassy carbon under pressure exhibiting superior hardness, strength and elasticity
Glassy carbon (GC) is a type of non-graphitizing disordered carbon material at ambient pressure and high temperatures, which has been widely used due to its excellent mechanical properties. Here we report the changes in the microstructure and mechanical properties of GC treated at high pressures (up to 5 GPa) and high temperatures. The formation of intermediate sp 2 –sp 3 phases is identified at moderate treatment temperatures before the complete graphitization of GC, by analyzing synchrotron X-ray diffraction, Raman spectra, and transmission electron microscopy images. The intermediate metastable carbon materials exhibit superior mechanical properties with hardness reaching up to 10 GPa and compressive strength reaching as high as 2.5 GPa, nearly doubling those of raw GC, and improving elasticity and thermal stability. The synthesis pressure used in this study can be achieved in the industry on a commercial scale, enabling the scalable synthesis of this type of strong, hard, and elastic carbon materials.
36 MATERIALS SCIENCE↗
Implementing vanadium peroxides as direct air carbon capture materials
Vanadium peroxide molecules undergo stoichiometric direct air capture of carbon dioxide, wherein reactivity towards carbon capture via both peroxide and adventitious superoxide ligands trends with the size of the alkali countercation.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Process Optimization of Carbon Electrode Materials Manufacturing by Experimental Study and Machine Learning Techniques
Electrospun carbon fibers from coal have been investigated as electrodes for batteries and supercapacitors. Despite the excellent properties of coal-derived carbon fibers (CCNF) for energy storage devices, there still lacks systematic understanding on how various process parameters affect final electrode performances, which poses challenges to scale from pilot to high volume manufacturing. The goals of this project are twofold. First, we focuse on process optimization for converting a new precursor from powder river basin (PRB) coal, referred to as coal-based polyurethane (CPU) to CCNF using electrospinning. Second, different machine learning techniques will be examined using experimental data from this work and open literature. Specifically, for CPU the following process parameters need to be characterized and optimized in order to produce CCNFs with desirable mechanical integrity and physiochemical properties: precursor composition and viscosity, operating voltage and distance, oxidation and carbonization temperature and duration. Consequently, physiochemical properties of the fibers were characterized to correlate these process parameters with desirable electrochemical performance. Given the complex nature of the fiber production process, ML models are assessed for their ability to capture the nonlinear relationship between process parameters and the electrochemical properties in applications including supercapacitors. As such, we applied various machine learning techniques, to determine which technique produces a model that best predicts device function.
Cincotta, Robert E.F.↗
The presence of Ru metal modifies the behavior of deuterium bound to pyridinic nitrogen in doped graphene-like materials
We used a combination of x-ray photoelectron spectroscopy (XPS) and density functional theory (DFT) to investigate how the presence of a ruthenium (Ru) metal substrate modifies the N-D bond strength of the pyridinic nitrogen species in nitrogen (N)-doped graphene (Gr) on Ru(0001) compared to metal-free highly-oriented pyrolytic graphite (HOPG) substrate. The N-dopants were introduced through low-energy N+/N2+ irradiation. N is embedded in the carbon materials in two predominant configurations: as graphitic N (GN: N substituted in the hexagonal C lattice) and pyridinic N (PN: substitutional N adjacent to a C vacancy). XPS data showed that upon atomic deuterium (D) exposure at 220 K, the PN peak shifted to a higher binding energy by +1.2 eV for HOPG and +1.0 eV for N-doped graphene on Ru(0001), while the GN peak remained unchanged, indicating that the D atoms bound solely to pyridinic N. 85% of PN sites on HOPG can be saturated with D atoms, whereas only ~30% of pyridinic N sites are able to bind D atoms in N-doped Gr/Ru(0001). Our DFT analysis shows that this difference is due to the coordination of PN to Ru atoms, which necessitates bond cleavage of the N-Ru interaction prior to D atom adsorption. D begins desorbing from N-HOPG at ~573 K and is fully desorbed by ~973 K, whereas desorption from N-doped graphene on Ru(0001) begins at ~290 K, with complete desorption observed at ~700 K, indicating that the Ru metal weakens the N-D bond strength. We also studied a high-surface-area, layered, and porous N-doped carbon material, internally labeled NC900, which was synthesized by pyrolysis of glucose and graphitic carbon nitride (g-C3N4) at 1173 K. D exposure caused a +1.1 eV PN peak shift in NC900, with no change in the GN peak. Moreover, the NC900 exhibited the same desorption behavior as HOPG, demonstrating that well-defined model systems can effectively capture the behavior of more complex N-doped carbon materials.
Alupothe Gedara, Buddhika S.↗
Modification of CO2/H2O Selectivity of Polymer Through Graphene Coating for Carbon Capture Materials
A harmful issue that needs attention and solution is the rising carbon dioxide (CO2) in our atmosphere. Carbon dioxide in our atmosphere is at an all time high and has continuously increased since the industrial revolution. It has increased tremendously going from 315 parts per million (ppm) in the 1960s up to 419.3 ppm in 2023 as shown in Figure 1. Moreover, CO2 emissions have increased from 11 billion tons/year in the 1960s to 38.6 billion tons/year in 2023. The increase in CO2 found in our atmosphere has a number of detrimental effects such as increase in global temperatures and an increase in the ocean’s acidity. Human activities are greatly involved in the cause of CO2 emissions. At Lawrence Livermore National Lab (LLNL) the Microencapsulated CO2 sorbents (MECS) division has been doing research and investigating formulations for their microcapsules. MECS are core-shell microcapsules consisted of a highly permeable polymer shell and a fluid (sodium carbonate solution) that reacts and absorbs carbon dioxide. An example of the microcapsules are shown in Figure 2. Equation 1 shows the chemical reaction of the fluid (sodium carbonate) contained in the polymer shell that acts as the carbon dioxide sorbent and becomes sodium bicarbonate. The LLNL MECS team is in the process of scaling up their microcapsules for potential applications in “carbon capture from flue gas streams generated by fossil fuel combustion in industrial plants and operations, carbon capture in breweries and soft drink manufacture, carbon capture directly from indoor air to improve its quality”. The microcapsule’s possibility for commercial applications was discovered in 2017.
36 MATERIALS SCIENCE↗
The structure of liquid carbon elucidated by in situ X-ray diffraction
Carbon has a central role in biology and organic chemistry, and its solid allotropes provide the basis of much of our modern technology. However, the liquid form of carbon remains nearly uncharted, and the structure of liquid carbon and most of its physical properties are essentially unknown. But liquid carbon is relevant for modelling planetary interiors and the atmospheres of white dwarfs, as an intermediate state for the synthesis of advanced carbon materials, inertial confinement fusion implosions, hypervelocity impact events on carbon materials and our general understanding of structured fluids at extreme conditions. Here we present a precise structure measurement of liquid carbon at pressures of around 1 million atmospheres obtained by in situ X-ray diffraction at an X-ray free-electron laser. Our results show a complex fluid with transient bonding and approximately four nearest neighbours on average, in agreement with quantum molecular dynamics simulations. The obtained data substantiate the understanding of the liquid state of one of the most abundant elements in the universe and can test models of the melting line. The demonstrated experimental abilities open the path to performing similar studies of the structure of liquids composed of light elements at extreme conditions.
74 ATOMIC AND MOLECULAR PHYSICS↗
Time-Resolved X-ray Emission Spectroscopy and Resonant Inelastic X-ray Scattering Spectroscopy of Laser Irradiated Carbon
The existence of liquid carbon as an intermediate phase preceding the formation of novel carbon materials has been a point of contention for several decades. Experimental observation of such a liquid state requires nonthermal melting of solid carbon materials at various laser fluences and pulse properties. Reflectivity experiments performed in the mid-1980s reached opposing conclusions regarding the metallic or insulating properties of the purported liquid state. Time-resolved X-ray absorption studies showed shortening of C–C bonds and increasing diffraction densities, thought to evidence a liquid or glassy carbon state, respectively. Nevertheless, none of these experiments provided information on the electronic structure of the proposed liquid state. Herein, we report the results of time-resolved resonant inelastic X-ray scattering (RIXS) and time-resolved X-ray emission spectroscopy (XES) studies on amorphous carbon (a-C) and ultrananocrystalline diamond (UNCD) as a function of delay time between the irradiating pulse and X-ray probe. For both a-C and UNCD, we attribute decreases in RIXS or XES signals to transition blocking, relaxation, and finally, ablation. Increased signal at 20 ps following the irradiation of the UNCD is attributed to the probable formation of nanoscale structures in the ablation plume. Further, differences in the amount of signal observed between a-C and UNCD are explained by the difference in sample thickness and, specifically, incomplete melting of the UNCD film. Comparisons to spectral simulations based on MD trajectories at extreme conditions indicate that the carbon state in our experiments is crystalline. Normal mode analysis confirmed that symmetrical bending or stretching of the C–C bonds in the diamond lattice results in XES spectra with small intensity differences. Overall, we observed no evidence of melting to a liquid state, as determined by the lack of changes in the spectral properties for up to 100 ps delays following the melting pulses.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Ultrafast and Controllable Phase Evolution by Flash Joule Heating
Flash Joule heating (FJH), an advanced material synthesis technique, has been used for the production of high-quality carbon materials. Direct current discharge through the precursors by large capacitors has successfully converted carbon-based starting materials into bulk quantities of turbostratic graphene by the FJH process. However, the formation of other carbon allotropes, such as nanodiamonds and concentric carbon materials, as well as the covalent functionalization of different carbon allotropes by the FJH process, remains challenging. Here, we report the solvent-free FJH synthesis of three different fluorinated carbon allotropes: fluorinated nanodiamonds, fluorinated turbostratic graphene and fluorinated concentric carbon. This is done by millisecond flashing of organic fluorine compounds and fluoride precursors. Spectroscopic analysis confirms the modification of the electronic states and the existence of various short-range and long-range orders in the different fluorinated carbon allotropes. As a result, the flash time-dependent relationship is further demonstrated to control the phase evolution and product compositions.
01 COAL, LIGNITE, AND PEAT↗
Conversion of CO 2 into Synthetic Graphite
Carbon Dioxide (CO 2 ) can be utilized as a source for producing synthetic graphite. Our method converts CO 2 into solid carbon. These CO 2 -sourced solid carbon have an anisotropic property that allow them to be graphitized into synthetic graphite. Our patented thermal catalytic process uses carbon dioxide and hydrogen as the feedstocks for the reaction, producing solid carbon material, with distilled water as the sole byproduct. The process is designed as a closed loop, where all feedstock gases entering the reactor are converted into durable bulk carbons and water, with no emissions. These carbons materials can be sintered into a solid structure and then thermally annealed, taking the carbon atoms from a disordered state to a highly ordered state of graphitic material – producing synthetic graphite structures. Phase 1 will prove that these bulk carbons can be sintered into a machinable solid carbon structure, which will then be annealed into a fully graphitic solid structure. Standard analytics will be done to verify the extent of graphitization (Raman, XRD). Proving this CO 2 -sourced carbon pathway to synthetic graphite structures will give the US a domestic supply route for this critical material and remove reliance on foreign sources. In addition, since the synthetic graphite structure is made from CO 2 -sourced carbon, this is also a method to mitigate CO 2 . Graphite structures are used in high temperature and high friction applications, for example, as anodes for steel refining, for brake pad linings, as neutron reflectors in nuclear reactors.
36 MATERIALS SCIENCE↗
Polyamine phosphorus dendrimer materials for carbon dioxide capture
The present disclosure provides novel solid sorbents synthesized by the reaction of polyamines with polyaldehyde phosphorous dendrimer (P-dendrimer) compounds. The sorbents are highly stable and exhibit rapid reaction kinetics with carbon dioxide, making the sorbents applicable for carbon capture, and can be easily regenerated for further use. The material is stable to aqueous and organic media, as well as strong acid and bases. The sorbent maintains full capacity over extended use. The material can be used for CO2 capture from pure CO2 streams, mixed gas streams, simulated flue gas, and ambient air. Additionally, the material can be adhered to surfaces for reversible CO2 capture applications outside of bulk particle-based processes.
Thompson, III, Samuel John↗
Dynamic structural and microstructural responses of a metal–organic framework type material to carbon dioxide under dual gas flow and supercritical conditions
The structural and microstructural responses of a model metal–organic framework material, Ni(3-methyl-4,4'-bipyridine)[Ni(CN) 4 ] (Ni-BpyMe or PICNIC-21), to CO 2 adsorption and desorption are reported for in situ small-angle X-ray scattering and X-ray diffraction measurements under different gas pressure conditions for two technologically important cases. These conditions are single or dual gas flow (CO 2 with N 2 , CH 4 or H 2 at sub-critical CO 2 partial pressures and ambient temperatures) and supercritical CO 2 (with static pressures and temperatures adjusted to explore the gas, liquid and supercritical fluid regimes on the CO 2 phase diagram). The experimental results are compared with density functional theory calculations that seek to predict where CO 2 and other gas molecules are accommodated within the sorbent structure as a function of gas pressure conditions, and hence the degree of swelling and contraction in the associated structure spacings and void spaces. Furthermore, these predictions illustrate the insights that can be gained concerning how such sorbents can be designed or modified to optimize the desired gas sorption properties relevant to enhanced gas recovery or to addressing carbon dioxide reduction through carbon mitigation, or even direct air capture of CO 2 .
36 MATERIALS SCIENCE↗
Copper–Carbon Nanotube Composites Enabled by Brush Coating for Advanced Conductors
There is a growing demand for advanced conductors with enhanced electrical properties to increase the energy efficiency in various applications. A promising strategy to achieve this involves the use of ultraconductive copper (UCC) composites that incorporate highly conductive carbon materials, such as carbon nanotubes (CNTs), into the copper matrix. In this study, we present a scalable brush coating technique to incorporate CNTs onto Cu substrates to produce Cu–CNT–Cu composites. The process involves brush coating the CNT solution on Cu tape substrates, followed by vacuum-assisted thermal removal of organic moieties (e.g., surfactant/polymer). This step ensures the creation of a uniformly distributed CNT network within the Cu matrix. By addition of a thin film Cu overlayer, the fabricated Cu–CNT–Cu composite architecture demonstrates similar electrical conductivity, increased current carrying capacity, and enhanced mechanical properties compared to pure Cu reference tapes. Finally, the performance characteristics of these UCC tapes along with the scalability of the brush coating approach hold great promise for the fabrication of advanced conductors for wide-ranging energy applications.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Materials with extremely durable intercalation of lithium and manufacturing methods thereof
Composites of silicon and various porous scaffold materials, such as carbon material comprising micro-, meso- and/or macropores, and methods for manufacturing the same are provided. The compositions find utility in various applications, including electrical energy storage electrodes and devices comprising the same.
36 MATERIALS SCIENCE↗