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1,072 records · Page 60

Nanoscale in situ detection of nucleation and growth of Li electrodeposition at various current densities

Li metal batteries can store at least ten times more energy than currently existing Li-ion batteries. However, during routine charging and discharging, Li dendrites grow on the Li metal electrode, which can lead to capacity loss by the consumption of Li salt at the surface of the Li dendrites, and be a safety hazard resulting from the potential for short-circuits. Although past efforts have provided useful information about the morphology and surface area of Li dendrite formation at the microscale, a nanoscale understanding of nucleation and growth of Li nanoparticle electrodeposition is still elusive. In this study, using a new electrochemical cell for transmission mode grazing incidence small angle X-ray scattering, we obtained, for the first time, the primary nucleus size of Li nanoparticles, their size evolution and their fractal structures at various current densities and in real-time. The measured average radius of gyration, R g , at current densities of 0.1, 0.5, and 2.0 mA cm -2 is 5.4 ± 0.4, 4.5 ± 0.3, and 3.5 ± 0.3 nm, respectively. This variation in size with current density is noteworthy when recognizing that the surface area-to-volume ratio of the Li nanoparticles is 3.7 times higher at 2.0 mA cm -2 than at 0.1 mA cm -2 . We also compared a hierarchical fractal structure of Li particles from the nanometer to micrometer scale. Our findings illuminate the role of overpotential in the reactive surface area of Li dendrites at the nanoscale, and provide a novel research platform for suppressing Li dendrite formation in Li metal battery systems.

25 ENERGY STORAGE↗

Adatom-Driven Oxygen Intermixing during the Deposition of Oxide Thin Films by Molecular Beam Epitaxy

Thin film deposition from the vapor phase is a complex process involving adatom adsorption, movement, and incorporation into the growing film. While simulations have been able to capture key aspects of these processes to reproduce film morphology, these models typically ignore any subsurface diffusion that occurs. The results of these diffusion and intermixing processes are often observed experimentally, but cannot be explained by invoking bulk lattice diffusion at the deposition temperature. In this work, we present quantitative experimental data that reveals anion and cation intermixing over long length scales during the deposition of epitaxial Fe 2 O 3 and Cr 2 O 3 films and heterostructures by oxygen-plasma-assisted molecular beam epitaxy. We track this diffusion by incorporating well-defined tracer layers containing 18 O and/or 57 Fe, and measure their redistribution on the nanometer scale with atom probe tomography. Molecular dynamics simulations suggest potential intermixing events, which are then examined via nudged elastic band calculations. These reveal that adatoms on the film surface act to “pull up” subsurface O and Fe. Subsequent ring-like rotation mechanisms involving both adatom and subsurface anions then facilitate their mixing. A simple model incorporating these events qualitatively agrees with the experimental intermixing results. In addition to film deposition, these intermixing mechanisms may to be operant during other surface-mediated processes such as heterogeneous catalysis and corrosion.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Cryo-EM Visualization of Intermolecular π-Electron Interactions within π-Conjugated Peptidic Supramolecular Polymers

The self-assembly of “π-peptides” – molecules with π-electron cores substituted with two or more oligopeptide chains – brings organic electronic function into biologically relevant nanomaterials. π-Peptides assemble into fibrillar nanomaterials as driven by enthalpic peptide-based hydrogen bonding networks and pi-core-based quadrupolar interactions. A large body of spectroscopic, morphological and computational studies informs on the nature of the self-assembly process and the resulting nanostructures, but detailed structural information has remained elusive. Here, inspired by the recent use of cryogenic electron microscopy (cryo-EM) to provide high-resolution structures for synthetic peptide nanomaterials, we present here the use of cryo-EM to offer ca. 3 Å resolution of π-peptide nanomaterial assemblies, visualizing for the first time the nature of the intermolecular π-core electronic interactions responsible for energy transport through these supramolecular materials.

Group theory↗

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↗

Kinetic Growth of Multicomponent Microcompartment Shells

An important goal of systems and synthetic biology is to produce high value chemical species in large quantities. Microcompartments, which are protein nanoshells encapsulating catalytic enzyme cargo, could potentially function as tunable nanobioreactors inside and outside cells to generate these high value species. Modifying the morphology of microcompartments through genetic engineering of shell proteins is one viable strategy to tune cofactor and metabolite access to encapsulated enzymes. However, this is a difficult task without understanding how changing interactions between the many different types of shell proteins and enzymes affect microcompartment assembly and shape. Here, we use multiscale molecular dynamics and experimental data to describe assembly pathways available to microcompartments composed of multiple types of shell proteins with varied interactions. As the average interaction between the enzyme cargo and the multiple types of shell proteins is weakened, the shell assembly pathway transitions from (i) nucleating on the enzyme cargo to (ii) nucleating in the bulk and then binding the cargo as it grows to (iii) an empty shell. Atomistic simulations and experiments using the 1,2-propanediol utilization microcompartment system demonstrate that shell protein interactions are highly varied and consistent with our multicomponent, coarse-grained model. Furthermore, our results suggest that intrinsic bending angles control the size of these microcompartments. Altogether, our simulations and experiments provide guidance to control microcomparmtent size and assembly by modulating the interactions between shell proteins.

defects↗

Effects of Traveling Magnetic Field on Dynamics of Solidification

TMF is based on imposing a controlled phase-shift in a train of electromagnets, forming a stack. Thus, the induced magnetic field can be considered to be travelling along the axis of the stack. The coupling of this traveling wave with an electrically conducting fluid results in a basic flow in a form of a single axisymmetric roll. The magnitude and direction of this flow can be remotely controlled. Furthermore, it is possible to localize the effect of this force field though activating only a number of the magnets. This force field generated in the fluid can, in principle, be used to control and modify convection in the molten material. For example, it can be used to enhance convective mixing in the melt, and thereby modify the interface shape, and macrosegregation. Alternatively, it can be used to counteract thermal and/or solutal buoyancy forces. High frequency TMF can be used in containerless processing techniques, such as float zoning, to affect the very edge of the fluid so that Marangoni flow can be counter balanced. The proposed program consists of basic fundamentals and applications. Our goal in conducting the following experiments and analyses is to establish the validity of TMF as a new tool for solidification processes. Due to its low power consumption and simplicity of design, this tool may find wide spread use in a variety of space experiments. The proposed ground based experiments are intended to establish the advantages and limitations of employing this technique. In the fundamentals component of the proposed program, we will use theoretical tools and experiments with mercury to establish the fundamental aspects of TMF-induced convection through a detailed comparison of theoretical predictions and experimental measurements of flow field. In this work, we will conduct a detailed parametric study involving the effects of magnetic field strength, frequency, wave vector, and the fluid geometry. The applications component of this work will be focused on investigating the effect of TMF on the following solidification and pre-directional solidification processes: (1) Bridgman growth of Ga:Ge with the goal of counteracting the buoyancy-driven convection; (2) Mixing of Pb-Ga and Pb-Sn alloys with the aim of initiating and maintaining a uniform melt prior to solidification processing; and (3) Float Zone growth with the aim of identifying, through simulations and model experiments, conditions needed to counteract Marangoni flow in a microgravity environment. The proposed research has strong relevance to microgravity research and the objectives of the NRA. TMF can provide a unique and accurate mechanism for generation and control of desirable flow patterns for microgravity research. These attributes have significant relevance to 1) Alloy mixing prior to solidification in a microgravity environment. TMF can provide this mixing with a low level of power consumption; (2) TMF can offset the deleterious effects of Marangoni convection in microgravity containerless processing. Thus, TMF can be instrumental in further understanding this phenomena; (3) Generation of controlled flows will allow the investigation of the effect of these flows on growth morphology and growth kinetics; and (4) On Earth, TMF has the potential to significantly counter-balance thermosolutal convection, thereby creating conditions similar to those obtained in microgravity. Once demonstrated, this new tool for use in solidification has the strong potential to find applications in a host of microgravity material research projects.

Mazuruk, Konstantin↗

Freely Suspended Smectic Filaments and the Structure of the B7 Phase of MHOBOW

Our recent discovery of the spontaneous formation of chiral domains in fluid smectic phases of achiral bow-shaped molecules opens up a wide variety of possibilities for new liquid crystal phases and phenomena. The basic, spontaneously chiral layer structure of the highest temperature fluid smectic phases, the B2 and B7, are shown. One of the most intriguing aspects of this structure is the plethora of possible phases coming from different stacking sequences of the polar ordering and tilt directions. The four possibilities of next-nearest neighbor alternation are shown. In the original material studied, NOBOW, the ground states found are antiferroelectric, either the racemic SmC(sub S)P(sub A) or the chiral SmC(sub A)P(sub A). We are currently studying MHOBOW, synthesized by D. Walba which, by virtue of its methyl hexyloxy tail has a tendency to form anticlinic layer interfaces, in the hope of finding a phase with a ferroelectric ground state, either SmC(sub A)P(sub S) or SmC(sub S)P(sub A), which can be obtained in NOBOW only by applying a field. Preliminary observations of MHO-BOW have made its study, from the point of view of understanding novel LC structures, extremely high priority. The following truly remarkable characteristics have been revealed: (i) The smectic phase grows out of the isotropic in the form of helical ribbons. The resulting planar aligned textures of focal conics with layers normal to glass plates exhibit bizarre modulations, including stripes and checker-boards. These have also been seen in other materials suggesting that this is a new phase (tentatively called B7), which is a fluid smectic with some kind of in-layer structure. (ii) It is virtually impossible to make freely suspended films of MHOBOW. Rather it makes the freely suspended filaments which preliminary x-ray scattering experiments reveal to have the nested cylinder layer structure indicated; (iii) The powder x-ray diffraction exhibits four resolution-limited smectic layering peaks, very close in layer spacing, which vary continuously with T. This is further evidence for a more complex three dimensional structure than NOBOW, which has a typical single layering reflection. (iv) The x-ray structure factor of the layering peak of the filaments is extraordinarily complex and rich. Varying in qL (the scattering vector component along the filament axis) from a double slit-like pattern to modulated layer-like patterns, as qH (the scattering vector component normal to the filament axis) is varied over the range where the four powder peaks are located. These results suggest some kind of mosaic structure, perhaps with different layer spacings corresponding to the different stacking sequences. Recent x-ray diffraction experiments show that the peaks are modulated in intensity upon translation along a filament, in domains of several hundred microns dimension. These preliminary experiments suggest that the B7 is a fluid smectic with extremely unusual and fascinating structures. Of all of the many hundreds of fluid smectic materials we have attempted to study in the freely suspended film geometry over the years, only a few have failed to form films, and none showed any great tendency to form filaments, although this clearly should be a possible freely suspended smectic LC morphology. On several occasions in the past we have intentionally tried to make filaments from a variety of smectics without success. Thus the smectic filament formation property makes the B7 phase unique. It seems quite likely that the stability of filaments is related to the in-plane structure. The filaments exhibit other interesting structural and optical features. They are birefringent with a local optic axis which is oblique and which can vary continuously along filament and which can be manipulated with an electric field applied normal to the fiber, as if the field were causing a rotation of the optic axis about the fiber axis. Rapid displacement of the ends of the fiber toward one another causes a macroscopic helixing at low T and causes thick regions to transiently appear at high T, a 1D analog of island formation on a rapidly compressed film.

Clark, N.↗

Tuning effect of vanadium substitution on the structural and electronic properties of potassium hollandite surfaces

Metal oxide surfaces possess unique properties that are crucial for a wide variety of applications. Herein, density functional theory calculations are performed to study surfaces of potassium hollandite, KMn 8 O 16 , a promising cathode material for electrochemical energy storage, and the vanadium-substituted analog KMn 7 VO 16 . The results show that there is a clear increase in the stability of KMn 8 O 16 with (001) < (110) < (100) or (010), apt to adopt an elongated rod-like morphology. The vanadium (V)-substitution lowers the crystal symmetry and prefers to occupy the surface sites, resulting in electron redistribution and selective tuning of surface energy depending on the surface structures. In particular, the higher stability of substituted V 4+ compared with Mn 4+ ions leads to stabilization of the (001) surface due to the direct interaction of reduced Mn δ+ ions on the surface, while such tuning effect decreases with the increase in surface stability, (110) > (100) and (010). As a result, the KMnO 16 rod is shortened upon V-substitution as observed experimentally, effectively facilitating the ion transport during discharge. The V substituents also introduce stabilization to the defect surfaces resulting from Mn 2+ dissolution during cycling, thereby hindering further structural decay. In conclusion, our study demonstrates the potential tuning effect of V-substitution to promote the ion transport and mitigate the capacity degradation of α-MnO 2 -based materials.

25 ENERGY STORAGE↗

Ice in Channels and Ice-Rock Mixtures in Valleys on Mars: Did They Slide on Deformable Rubble Like Antarctic Ice Streams?

Recent studies of ice streams in Antarctica reveal a mechanism of basal motion that may apply to channels and valleys on Mars. The mechanism is sliding of the ice on deformable water-saturated till under high pore pressures. It has been suggested by Lucchitta that ice was present in outflow channels on Mars and gave them their distinctive morphology. This ice may have slid like Antarctic ice streams but on rubbly weathering products rather than till. However, to generate water under high pore pressures, elevated heatflow is needed to melt the base of the ice. Either volcanism or higher heatflow more than 2 b.y. ago could have raised the basal temperature. Regarding valley networks, higher heatflow 3 b.y. ago could have allowed sliding of ice-saturated overburden at a few hundred meters depth. If the original, pristine valleys were somewhat deeper than they are now, they could have formed by the same mechanism. Recent sounding of the seafloor in front of the Ross Ice Shelf in Antarctica reveals large persistent patterns of longitudinal megaflutes and drumlinoid forms, which bear remarkable resemblance to longitudinal grooves and highly elongated streamlined islands found on the floors of martian outflow channels. The flutes are interpreted to have formed at the base of ice streams during the last glacial advance. Additional similarities of Antarctic ice streams with martian outflow channels are apparent. Antarctic ice streams are 30 to 80 km wide and hundreds of kilometers long. Martian outflow channels have similar dimensions. Ice stream beds are below sea level. Carr determined that most common floor elevations of martian outflow channels lie below martian datum, which may have been close to or below past martian sea levels. The Antarctic ice stream bed gradient is flat and locally may go uphill, and surface slopes are exceptionally. Martian channels also have floor gradients that are shallow or go uphill locally and have low surface gradients. The depth to the bed in ice streams is 1 to 1.5 km. At bankful stage, the depth of the fluid in outflow channels was 1 to 2 km, according to the height of bordering scarps. The similarity between Antarctic ice streams and martian outflow channels suggests that ice may have flowed through and shaped the outflow channels, and that perhaps the mechanism of motion of Antarctic ice streams also operated in outflow channels. In addition, sliding on deformable rubble may explain the formation of small valley networks. The large Siple Coast Antarctic ice streams are thought to slide over longitudinally grooved, deforming till, where much of the movement is within the till. The till is saturated with water at high pore pressures that nearly supports all of the weight of the ice. The small differential between overburden pressure and pore pressure at the bed is more important than the volume of water, but water needs to be supplied to the till interface. For pore pressures to remain high, the ice streams have to act as a seal that blocks the flow of water through them, and the rock underneath has to be of low permeability to prevent the water from draining away.

Lucchitta, B. K.↗

Size-Dependent Adsorption and Adhesion Energetics of Ag Nanoparticles on Graphene Films on Ni(111) by Calorimetry

Interest in the use of carbon supports for late transition metal nanoparticle catalysts has expanded rapidly due to the increasing importance of electrocatalysts for clean energy and environmental technologies and the use and storage of renewable electricity. Compared to oxide supports, almost nothing is known about the effect of metal nanoparticle size on the energies of the metal atoms within carbon-supported nanoparticles, yet these energies are crucial for understanding their surface reactivity and sintering kinetics. Here, the growth morphology and adsorption energetics of vapor-deposited Ag onto clean graphene/Ni(111) surfaces have been studied using a combination of single-crystal adsorption calorimetry (SCAC) and He + low-energy ion scattering (LEIS). The differential heat of Ag adsorption is 207 kJ/mol for making ~30 atom Ag particles on graphene terraces at 100 K and 16 kJ/mol higher for making ~9 atom Ag clusters at defect sites at the same temperature. The heat of adsorption increases rapidly with Ag coverage as 3D Ag nanoparticles nucleate and grow in size, asymptotically reaching within 5 kJ/mol of the bulk Ag sublimation enthalpy (285 kJ/mol) by 2 ML. The heats of adsorption and Ag nanoparticle densities from LEIS (~10 16 /m 2 ) were combined to provide the Ag/graphene adhesion energy (E adh = 1.8 J/m 2 in the large-particle limit) and the Ag chemical potential (μ) versus effective particle diameter (D). The Ag chemical potential was well-fitted by μ(D) = (3γ v /M – E adh )(1 + (1.5 nm)/D)(2V m /D), where γ v /M is the surface energy of bulk Ag and V m is its molar volume. The same equation is known to fit similar data for late transition metals on clean surfaces of metal oxide single crystals. The adhesion energy of Ag measured here on graphene falls within the wide range measured for Ag on those oxide surfaces and is almost as large as on the oxide that binds Ag particles most strongly, namely CeO 2 (111), which is well-known to be very effective at resisting catalyst deactivation by metal sintering. Furthermore, these results imply that carbon supports will be effective at resisting sintering and that Ag particles smaller than 6 nm on graphene will bind small adsorbed reaction intermediates more weakly than supports with weaker adhesion to Ag, like MgO(100).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗