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At least 271 records · Page 15

Highly dispersed Co deposited on Al 2 O 3 particles via CoCp 2 + H 2 ALD

Highly dispersed cobalt atoms were deposited on porous alumina particles using atomic layer deposition (ALD) with a CoCp 2 /H 2 chemistry at approximately 7 wt%. H 2 did not completely reduce the cyclopentadienyl organic ligands bound to deposited Co atoms at ALD reaction conditions. A sharp decline in Co deposited per cycle for two or more ALD cycles indicates that much of the Al 2 O 3 surface is sterically blocked from further CoCp 2 deposition after the first CoCp 2 exposure. Temperature programmed reduction confirmed that the adsorbed precursor organic ligands persist after H 2 exposures during ALD and temperatures as high as 500 °C are required to fully reduce the organic ligands to CH 4 . High resolution, element sensitive imaging showed that Co atoms were dispersed on the Al 2 O 3 surface and could deposit in previously unobserved multiple growth morphologies, specifically layers that were continuous over several angstroms or discrete nanoparticles. Density functional theory calculations were used to examine Co atom adsorption, show the altered haptic binding of cracked Cp ligands, and to calculate the thermodynamics of Cp ligand decomposition. The lateral steric hindrance between organic ligands bound to deposited Co atoms, Cp ligand decomposition mechanism, and local Al 2 O 3 surface termination all likely determine the observed Co growth morphology during initial ALD cycles.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Analysis of the thermodynamic stability of ThO 2 and UO 2 surfaces in the presence of surfactant ligands

Nanocrystals (NCs) with size and shape dependent properties are a thriving research field. Remarkable progress has been made in the controlled synthesis of NCs of stable elements in the past two decades; however, the knowledge of the NCs of actinide compounds has been considerably limited due the difficulties in handling them both experimentally and theoretically. Actinide compounds, especially actinide oxides, play a critical role in many stages of the nuclear fuel cycle. Recently, a non-aqueous surfactant assisted approach has been developed for the synthesis of actinide oxide NCs with different morphologies, but an understanding of its control factors is still missing to date. Herein we present a comprehensive study on the low index surfaces of thorium dioxide (ThO 2 ) and their interactions with relevant surfactant ligands using density functional calculations. A systematic picture on the thermodynamic stability of ThO 2 NCs of different sizes and shapes is obtained employing empirical models based on the calculated surface energies. It is found that bare ThO 2 NCs prefer the octahedral shape terminated by (111) surfaces. Oleic acid displays selective adsorption on the (110) surface, leading to the shape transformation from octahedrons to nanorods. Other ligands such as acetylacetone, oleylamine, and trioctylphosphine oxide do not modify the equilibrium shape of ThO 2 NCs. This work provides atomic level insights into the anisotropic growth of ThO 2 NCs that was recently observed in experiments, and thus may contribute to the controlled synthesis of actinide oxide NCs with well-defined size and shape for future applications.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Acetyl-CoA Synthesis Through a Bicyclic Carbon-Fixing Pathway in Gas-Fermenting Bacteria

Gas-fermenting acetogens can upgrade one-carbon (C1) compounds (such as CO2 and CO) to the two-carbon (C2) metabolite acetyl coenzyme A (CoA) and convert sugar feedstocks to acetyl-CoA with minimal CO2 emissions. Fulfilling the biosynthetic potential of these microbes requires overcoming challenges in pathway engineering. Here we design a synthetic acetyl-CoA bi-cycle-in addition to the natural carbon-fixing pathways-for C2 metabolite synthesis. This pathway produces an acetyl-CoA by fixation of two CO2 equivalents via three functional modules acting in sequence: carbon fixation, gluconeogenesis and non-oxidative glycolysis. The pathway was examined by in silico thermodynamic and kinetic analyses. The prototypic pathway was implemented in a syngas-fermenting organism, Clostridium ljungdahlii DSM 13528, by expressing a heterologous phosphoketolase that can work with other native enzymes in the host acetogen. The carbon conversion pathway is possible under various growth conditions and is independent of the Wood-Ljungdahl pathway for the valorization of H2 and CO2. This study reports the improvement of carbon conversion using a reductive acetyl-CoA bi-cycle and the potential impact of redox homoeostasis in the acetogenic host for industrial applications of gas fermentation.

Acetyl-CoA↗

Reactions of atomic thorium and uranium cations with CF 4 studied by guided ion beam tandem mass spectrometry

The fundamental chemistry of the actinides continues to be an area of interest because of their use in nuclear fuel cycles. Here, the kinetic energy dependences of the reactions of thorium and uranium cations with CF 4 were studied using guided ion beam tandem mass spectrometry. The products observed include AnF x + (An = Th or U, x = 1-3) and CF y + (y = 1-3). Although most reactions are exothermic according to literature thermochemistry, all cross sections display strong endothermic features indicating a restriction in the reactivity at low energies. For both actinides, only the AnF + + CF 3 product channel is observed at low energies; however, its formation proceeds very inefficiently. Furthermore, these results indicate that the reactions of Th + and U + with CF 4 are not thermodynamically driven and suggest that the low-energy reactivity results from precise alignment of the reactants.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

CO 2 utilization potential of a novel calcium ferrite based looping process fueled with coal: Experimental evaluation of various coal feedstocks and thermodynamic integrated process analysis

Here, conversion of CO 2 to CO was performed at 800-850C via reduction of calcium ferrite (CaFe 2 O 4 ) with coal followed by oxidation of reduced CaFe 2 O 4 with CO 2 to produce CO and partially oxidized Ca ferrite. The process was evaluated with several types of coals which included lignite, sub-bituminous, bituminous, anthracite and pet-coke. Reduction of CaFe 2 O 4 with sub-bituminous coal and lignite coal was more favorable than that with higher rank coals. Stable reactivity performance was demonstrated for 35-cycle test conducted with lignite coal/CaFe 2 O 4 at 800°C and with high conversion of CO 2 to CO. The rate of conversion of CO 2 to CO with reduced CaFe 2 O 4 was found to be 1st order with respect to CO 2 and had a low activation energy of 7.4 kJ/mol. Thermodynamic integrated process assessments suggest that two and three reactor process concepts can be realized and net CO 2 utilization achievable. The two reactor configuration shows the highest potential for CO 2 utilization while generating a value-added CO rich syngas stream.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Control of Two Solid Electrolyte Interphases at the Negative Electrode of an Anode‐Free All Solid‐State Battery based on Argyrodite Electrolyte

Abstract Anode‐free all solid‐state batteries (AF‐ASSBs) employ “empty” current collector with three active interfaces that determine electrochemical stability; lithium metal – Solid electrolyte (SE) interphase (SEI‐1), lithium – current collector interface, and collector – SE interphase (SEI‐2). Argyrodite Li 6 PS 5 Cl (LPSCl) solid electrolyte (SE) displays SEI‐2 containing copper sulfides, formed even at open circuit. Bilayer of 140 nm magnesium/30 nm tungsten (Mg/W‐Cu) controls the three interfaces and allows for state‐of‐the‐art electrochemical performance in half‐cells and fullcells. AF‐ASSB with NMC811 cathode achieves 150 cycles with Coulombic efficiency (CE) above 99.8%. With high mass‐loading cathode (8.6 mAh cm −2 ), AF‐ASSB retains 86.5% capacity after 45 cycles at 0.2C. During electrodeposition of Li, gradient Li‐Mg solid solution is formed, which reverses upon electrodissolution. This promotes conformal wetting/dewetting by Li and stabilizes SEI‐1 by lowering thermodynamic driving force for SE reduction. Inert refractory W underlayer is required to prevent ongoing formation of SEI‐2 that also drives electrochemical degradation. Inert Mo and Nb layers likewise protect Cu from corroding, while Li‐alloying layers (Mg, Sn) are less effective due to ongoing volume changes and associated pulverization. Mechanistic explanation for observed Li segregation within alloying Li x Mg layer is provided through mesoscale modelling, considering opposing roles of diffusivity differences and interfacial stresses.

Wang, Yixian [Materials Science and Engineering Pr↗

Tailoring Electrolytes by Decoupling the Roles of Li + and Lithium Polysulfides in Li–S Batteries

Understanding the distinct roles of lithium ions (Li + ) and lithium polysulfide intermediates, Li 2 S x (LiPS) is critical for designing electrolytes that can extend the practical cycle life of lithium–sulfur (Li–S) batteries. Here, in this work, we decouple the solvation and solubility effects of Li + and LiPS and correlate them with electrochemical performance through a cosolvent strategy. Li + solubility and solvation primarily dictate the electrolyte’s ionic conductivity and the reversibility of lithium anode stripping/plating. In contrast, LiPS solvation governs the thermodynamics of sulfur (S 8 ), LiPS, and lithium sulfide (Li 2 S) interconversion, while the LiPS solubility determines their redox kinetics. By employing a fluorinated–glyme (F-glyme) cosolvent, specifically 1,2-bis­(2,2-difluoroethoxy)­ethane (F4DEE), that exhibits low LiPS solubility yet moderate Li + solvation, we designed an electrolyte that enhances lithium anode stability while maintaining sufficient sulfur cathode kinetics, thereby prolonging Li–S cell cycle life. This study provides mechanistic insights into the interplay between Li+ and LiPS in Li–S electrochemistry and offers design principles for next-generation electrolytes for Li–S batteries.

Yang, Jingtian [Argonne National Laboratory (ANL),↗

Experimental and computational investigation of the bond energy of thorium dicarbonyl cation and theoretical elucidation of its isomerization mechanism to the thermodynamically most stable isomer, thorium oxide ketenylidene cation, OTh + CCO

Collision-induced dissociation (CID) of [Th,2C,2O] + with Xe is performed using a guided ion beam tandem mass spectrometer (GIBMS). The only products observed are ThCO + and Th + by sequential loss of CO ligands. The experimental findings and theoretical calculations support that the structure of [Th,2C,2O] + is the bent homoleptic thorium dicarbonyl cation, Th + (CO) 2 , having quartet spin, which is both thermodynamically and kinetically stable enough in the gas phase to be observed in our GIBMS instrument. Analysis of the kinetic energy-dependent cross sections for this CID reaction yields the first experimental determination of the bond dissociation energy (BDE) of (CO)Th + –CO at 0 K as 1.05 ± 0.09 eV. A theoretical BDE calculated at the CCSD(T) level with cc-pVXZ (X = T and Q) basis sets and a complete basis set (CBS) extrapolation is in very good agreement with the experimental result. Although the doublet spin bent thorium oxide ketenylidene cation, OTh + CCO, is calculated to be the most thermodynamically stable structure, it is not observed in our experiment where [Th,2C,2O] + is formed by association of Th + and CO in a direct current discharge flow tube (DC/FT) ion source. Potential energy profiles of both quartet and doublet spin are constructed to elucidate the isomerization mechanism of Th + (CO) 2 to OTh + CCO. The failure to observe OTh + CCO is attributed to a barrier associated with C–C bond formation, which makes OTh + CCO kinetically inaccessible under our experimental conditions. Furthermore, chemical bonding patterns in low-lying states of linear and bent Th + (CO) 2 and OTh + CCO isomers are also investigated.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Observed Temperature and Moisture Advection Characteristics in the Southern Great Plains

Until recently, advection profiles in the planetary boundary layer have been difficult to quantify from observations. As a result, not much is known about its basic characteristics, like magnitude and diurnal cycles, or how these differ as a function of large-scale environments. Here, to provide insight into advective characteristics, a Green’s Theorem–based method for calculating profiles of advection in the lowest 3 km from an array of ground-based thermodynamic and kinematic profiling instruments has been applied to 2 years of observations from the Atmospheric Radiation Measurement (ARM) Southern Great Plains (SGP) observing site. Since advection largely depends on synoptic-scale forcing, a self-organizing map (SOM) was used to classify days based on mean sea level pressure analyses; from that, the diurnal evolution of vertical profiles of advection for different synoptic environments was quantified. The overall mean magnitude of the potential temperature advection is approximately ±3 K h −1 , while the moisture advection is approximately ±1.5 g kg −1 h −1 , with substantial variability in the sign and magnitude of the advective tendencies at different heights and throughout the diurnal cycle. Advection magnitude is strongly connected to the strength of synoptic-scale forcing, which varies depending on the time of year. Variability in advection is larger for potential temperature than it is for moisture, and strongly forced environments, like midlatitude cyclones, feature greater variability in the advection magnitude than weakly forced or quiescent environments.

advection↗

In situ characterization of metastable Pb3O5 and Pb2O3 phases during thermal decomposition of PbO2 to PbO

Nonstoichiometric lead oxides play a key role in the formation and cycling of the positive electrodes in a lead acid battery. These phases have been linked to the underutilization of the positive active material but also play a key role in the battery’s cycle life, providing inter-particle adhesion and the connection to the underlying lead grid. Similar phases have previously been identified by mass loss or color change during thermal annealing of PbO2 to PbO, suggesting that at least two intermediate PbOx phases exist. Using multiple in situ analysis techniques (powder diffraction, x-ray absorption, x-ray photoelectron spectroscopy) and ex situ nuclear magnetic resonance measurements, the structural conversion and changes in the lead oxidation states were identified during this process. Isolation of the PbOx phases enabled confirmation of Pb3O5 and Pb2O3 by diffraction and the first 207Pb NMR measurement of these intermediates.

Kinnibrugh, Tiffany L.↗

Synthesis and thermophysical property determination of NaCl-PuCl3 salts

Currently, a knowledge gap exists in the available data and understanding of thermophysical properties relating to fresh fuel salts, especially those containing plutonium. These data are necessary for designing, constructing, and licensing future commercial molten-salt reactors. Thermophysical properties, such as melting temperature, salt stability, density, and heat capacity were ascertained using NaCl-PuCl3 (36 mol% PuCl3) and a more sodium rich composition containing 25 mol% PuCl3. The NaCl-PuCl3 salt mixture was synthesized for this study and contained 63.4 mol% NaCl, 36.3 mol% PuCl3 and was 99.7% pure. Upon heating, the NaCl–PuCl3 eutectic was stable at temperatures up to 800 °C. The onset of melting occurred at 451 ± 3 °C, and the enthalpy of fusion was determined to be 23.0 ± 1.4 kJ/mol. Heat capacity measurements in the liquid phase ranged from 107.7 to 91.3 J/mol.K, with an average value of 104.6 ± 11.4 J/mol.K between 500 and 650 °C. Three independent trials of the molten NaCl-PuCl3 salt found the density to be ?(T) = 3.8589 – 9.5342·10-4 T(°C). In addition, ab initio molecular dynamic simulations to calculate density and heat capacity values are included.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Microstructure, Transport, and Mechanics of Compacted Clay Simulated at the 0.1 μm Scale (1400 Smectite Clay Particles) Using a Coarse-Grained Model with Explicit Counterions

Clay-rich geomaterials play a critical role in many subsurface systems. The macroscale properties of these materials (low permeability, high ionic conductivity, high swelling pressure, etc.) are sensitive to molecular-level adsorption and hydration interactions at clay−water interfaces. Efforts to develop multiscale simulation approaches to predict these properties reveal a scale gap between atomistic simulations (typically limited to systems smaller than 10 nm) and continuum-scale models (which use computational grid elements with dimensions ≳ 10 μm). In this study, we present a coarse-grained (CG) framework that partly bridges this gap by simulating compacted smectite clay assemblages with dimensions of 0.1 μm containing 1,400 clay particles across a range of dry densities (1,050 to 1,850 kg·m −3 ) and Na/Ca counterion compositions (Na fraction ranging from 0.2 to 1). The simulated systems, along with their reconstructed binary three-dimensional pore networks, are used to evaluate the microstructure, pore size distribution, tortuosity, ion diffusivity, and swelling pressure of compacted smectite clay. Results show that our approach captures important features of the mesoscale heterogeneity of compacted clays, including tactoid formation, hierarchical porosity, and anisotropic pore networks. Results also reveal how compaction and counterion composition govern emergent behaviors, including dominant pore sizes, directional transport, and electrochemical response. This work highlights the potential of CG simulations to bridge molecular and continuum scales and to advance geotechnical and environmental applications involving clay-rich materials as well as related nanoporous media such as geopolymers and calcium-silicate-hydrate. However, the results also suggest that accurate prediction of certain microstructural and mechanical properties (e.g., swelling pressure) may require even larger-scale systems on the order of 1 μm.

02 PETROLEUM↗

Organic carbon oxidation state shapes fermentative methanogenic microbiomes and controls greenhouse gas fluxes

Organic compounds with a negative nominal oxidation state of carbon (NOSC) are thermodynamically recalcitrant in anaerobic ecosystems, but few studies have measured the influence of NOSC on carbon degradation rates, gaseous product yields, or microbiome composition. We amended anaerobic rice paddy sediment microcosms with water-soluble monomeric organic carbon compounds varying in NOSC. Consistent with thermodynamic and stoichiometric predictions, negative NOSC compounds are catabolized more slowly but produce more methane per mole of carbon. Negative NOSC microbiomes have higher alpha diversity, more syntrophs and methanogens, and fewer fermentative bacteria. Strikingly, fermentative bacterial taxa display genomically encoded NOSC catabolic preferences both in the lab and field. Negative NOSC-preferring fermenters have longer predicted doubling times, consistent with the thermodynamic recalcitrance of their preferred substrates. We propose that microbial NOSC catabolic preferences may reflect the thermodynamic niche of microorganisms and we anticipate that extending research on microbial catabolic preferences to a greater variety of organic carbon substrates and diverse microbiomes will improve our understanding of microbial carbon cycling and trait evolution.

Hu, Ruiwen↗

A hybrid calorimetry-simulation model of mixing enthalpy for molten salt

Calorimetric determination of enthalpies of mixing (ΔH mix ) in multicomponent molten salts is often interpreted using empirical models that lack physically meaningful parameters. However, for improving pyrochemical separation of spent nuclear fuel, where lanthanides are major fission products and critical elements, a deeper thermodynamic understanding of the link between excess thermodynamic properties and solvation structure is critically needed. In this work, we implement a hybrid and physics-informed framework, MIVM+Calorimetry+AIMD, which integrates experimentally measured ΔH mix (via high temperature drop calorimetry) with solvation structures from ab initio molecular dynamics (AIMD). This approach is demonstrated using LaCl 3 mixed with eutectic LiCl-KCl (58 mol% – 42 mol%) at 873 K and 1133 K. MIVM-derived parameters enable extrapolation of excess Gibbs energy and La 3+ activity across compositions. In contrast, direct ΔH mix predictions from AIMD and polarizable ion model simulations deviate significantly. By incorporating experimentally benchmarked solvation structures into an interpretable thermodynamic model, the MIVM+Calorimetry+AIMD formalism achieves higher accuracy and generalizable method for studying molten salts, offering a robust path for understanding and optimizing molten salt chemistry relevant to nuclear fuel cycles and separation science.

Goncharov, Vitaliy G. [Washington State Univ., Pul↗

Investigation of a U(IV)/U(III) Thermodynamic Reference Electrode for High-Temperature Molten Fluoride Salts

While thermodynamic reference electrodes with known and stable potentials are common in traditional aqueous systems, the high temperature and corrosive environment of a molten fluoride salt makes achieving long term stability with a thermodynamic reference electrode challenging, especially at temperatures of 600°C or higher. In this work, a thermodynamic reference electrode consisting of U(IV)/U(III) in a boron nitride compartment was evaluated for use in FLiBe at temperatures ≥ 600°C. FLiBe used in the study was purified by AlphaTech's proprietary process and characterized by ICP-MS and square wave voltammetry. The free oxide concentration was <2 ppm. Using the purified FLiBe, the U(IV)/U(III) thermodynamic reference electrode was shown to provide a stable, well-defined, and reproducible potential for more than 600+ hours of use in different tests. Moreover, the thermodynamic reference electrode showed a consistent potential with no signs of failure, even after being cooled between tests and then reheated for reuse. Thus, the U(IV)/U(III) reference electrode is suitable for use in rigorous electrochemical studies in molten fluoride salts. As a result, it may be useful as a common standard, facilitating the advancement of nuclear applications such as isotope separation or online monitoring of reactor systems through improved certainty in the measurement of thermodynamic potentials.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Structure and Reactivity of Binuclear Cu Active Sites in Cu-CHA Zeolites for Stoichiometric Partial Methane Oxidation to Methanol

Aluminosilicate zeolites exchanged with copper ions facilitate partial methane oxidation (PMO) to methanol in stoichiometric oxidation and reduction cycles, yet the identities of active Cu sites and details of the reaction mechanism remain debated. Here, we use the high-symmetry chabazite (CHA) zeolite framework as a model support to probe the relationship between bulk composition, Cu speciation, and response to various oxidizing and reducing treatments. Density functional theory and first-principles thermodynamics combined with statistical models reveal that Cu speciation and composition depend strongly on Al configuration and external gas conditions. Cu-CHA samples were synthesized to survey broad regions of Si/Al and Cu/Al composition space and framework Al proximity. Characterization by in situ X-ray absorption and UV–visible spectroscopy during exposure to different oxidation conditions reveal that the extent of Cu oxidation is sensitive to activation conditions and thus that both kinetic and thermodynamic factors influence Cu oxidizability in a given material. Similar characterizations during CO reduction reveal that CO titrates Cu 2+ in amounts suggesting the presence of both O- and O 2 -bridged species. In contrast, CH 4 and autoreduction (He) treatments reduce similar but smaller numbers of Cu sites than CO, implicating O 2 -bridged Cu dimers as a potential common intermediate in the former reduction pathways. Furthermore, a systematic increase in methanol yields (per Cu) in stoichiometric PMO cycles increase with the fraction of binuclear O x -bridged Cu sites suggests these species as active sites, as depicted in an updated PMO reaction mechanism.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Co-synthesis of Hydrogen and High-Value Carbon Products from Methane Pyrolysis

The ARPA-E Methane Pyrolysis Project successfully developed a scalable technology for hydrogen production with low-CO x emission through methane pyrolysis, co-producing high-value carbon nanotubes (CNTs). The project focused on optimizing reactor design, enhancing catalyst performance, and assessing techno-economic feasibility to create a commercially viable and environmentally sustainable process. The fluidized bed reactor achieved over 90% methane (CH 4 ) conversion by using a 5% CO 2 co-feed, which stabilizes carbon yields and minimizes catalyst deactivation. This setup allowed for continuous operation across ten cycles, each consisting of a 14-minute pyrolysis phase followed by a 10-minute dislodging phase to remove a fraction of the accumulated carbon, resulting in stable performance and high-quality CNT production. In parallel, monolith reactors coated with Fe demonstrated a sustained methane conversion of 73% while producing CNTs with high crystallinity. Although promising for continuous operation, monolith reactors face challenges in coating durability and scalability, highlighting areas for further optimization in commercial applications. Catalyst formulation played a key role in enhancing process efficiency. The core catalyst used was 5%Fe/Al 2 O 3 (wt%), optimized through wet impregnation, which improved CNT morphology, yielding longer and more uniform CNTs. The catalyst's performance was further enhanced by adding promoters: 2.5 wt% Ni increased methane conversion close to the thermodynamic limit, while 2.5 wt% Mn improved CNT alignment and crystallinity, and 1.5 wt% NaCl boosted CNT morphology but slightly lowered methane conversion. These adjustments allowed the reactor to maintain high methane conversion while producing high-quality CNTs, enabling stable performance over multiple cycles. To address carbon buildup and ensure uninterrupted operation, a pneumatic conveying tube was implemented for effective carbon dislodging in the fluidized bed configuration. CO 2 and H 2 O co-feeds were also introduced to enhance carbon removal, with CO 2 boosting CNT yield by approximately 15%. This setup enabled stable reactor operation across multiple cycles, preventing clogging and minimizing catalyst wear, making the process suitable for industrial scaling. Techno-economic analysis (TEA) projected hydrogen production costs between $\$$1.00 and $\$$1.64 per kilogram, with CNT values assumed at $\$$375/ton and $\$$100/ton. The life cycle assessment showed that CO 2 emissions could be as low as 0.64 kg CO 2 e/kg H 2 at 95% methane conversion assuming an electricity input of 50 kg CO 2 e/MWh. Even at 50% methane conversion, emissions remained below 1 kg CO 2 e/kg H 2 , demonstrating the process's low-emission potential and making it a viable alternative to traditional steam methane reforming. Overall, the results from this project demonstrate the feasibility of a pyrolysis process where carbon is continuously removed from the catalyst surface and hydrogen is continuously produced until a catalyst regeneration step is required to fully clean the catalyst surface and renew catalyst performance. Major open challenges are related to avoiding the loss of catalyst material in the dislodged carbon during fluidized bed conditions, since our best result demonstrated a carbon purity of ~70 wt. % (rest being iron and alumina). A monolith reactor was used to favor dislodgement of carbon compared to fluidized bed conditions but our results do not demonstrate an advantage of the monolith configuration. Catalyst performance was similar to fluidized bed conditions with slower deactivation rates overall, but we could not observe carbon dislodging in any of the tens of experiments that were run at Stanford. Our results show that the most relevant areas of improvement are related to the fundamental understanding of the iron-carbon interface for dislodging, and the development of catalyst that can produce CNTs via a base-growth mechanism such that catalyst is not lost in the dislodgement steps. The final report documents all findings and methodologies in detail, providing a valuable resource for the scientific community. By building on these results, researchers can further advance methane pyrolysis technology, moving toward a more sustainable, scalable pathway for hydrogen production. This work lays the foundation for future research and commercial efforts to reduce emissions in hydrogen production while generating valuable carbon products.

08 HYDROGEN↗

Vanadate Retention by Iron and Manganese Oxides

Anthropogenic emissions of vanadium (V) into terrestrial and aquatic surface systems now match those of geogenic processes, and yet, the geochemistry of vanadium is poorly described in comparison to other comparable contaminants like arsenic. In oxic systems, V is present as an oxyanion with a +5 formal charge on the V center, typically described as H x VO 4 (3–x)– , but also here as V(V). Iron (Fe) and manganese (Mn) (oxy)hydroxides represent key mineral phases in the cycling of V(V) at the solid–solution interface, and yet, fundamental descriptions of these surface-processes are not available. Here, we utilize extended X-ray absorption fine structure (EXAFS) and thermodynamic calculations to compare the surface complexation of V(V) by the common Fe and Mn mineral phases ferrihydrite, hematite, goethite, birnessite, and pyrolusite at pH 7. Inner-sphere V(V) complexes were detected on all phases, with mononuclear V(V) species dominating the adsorbed species distribution. Our results demonstrate that V(V) adsorption is exergonic for a variety of surfaces with differing amounts of terminal –OH groups and metal–O bond saturations, implicating the conjunctive role of varied mineral surfaces in controlling the mobility and fate of V(V) in terrestrial and aquatic systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗