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At least 919 records · Page 51

Advanced Pt-Based Core–Shell Electrocatalysts for Fuel Cell Cathodes

Proton-exchange membrane fuel cells (PEMFCs) are highly efficient energy storage and conversion devices. Thus, the platinum group metal (PGM)-based catalysts which are the dominant choice for the PEMFCs have received extensive interest during the past couple of decades. However, the drawbacks in the existing PGM-based catalysts (i.e., high cost, slow kinetics, poor stability, etc.) still limit their applications in fuel cells. The Pt-based core–shell catalysts potentially alleviate these issues through the low Pt loading with the associated low cost and the high corrosion resistance and further improve the oxygen reduction reaction’s (ORR’s) activity and stability. This Account focuses on the synthetic strategies, catalytic mechanisms, factors influencing enhanced ORR performance, and applications in PEMFCs for the Pt-based core–shell catalysts. We first highlight the synthetic strategies for Pt-based core–shell catalysts including the galvanic displacement of an underpotentially deposited non-noble metal monolayer, thermal annealing, and dealloying methods, which can be scaled-up to meet the requirements of fuel cell operations. Subsequently, catalytic mechanisms such as the self-healing mechanism in the Pt monolayer on Pd core catalysts, the pinning effect of nitrogen (N) dopants in N-doped PtNi core–shell catalysts, and the ligand effect of the ordered intermetallic structure in L10-Pt/CoPt core–shell catalysts and their synergistic effects in N-doped L10-PtNi catalysts are described in detail. Additionally, the core–shell structure in the Pt-based catalysts have two main effects for enhanced ORR performance: (i) the interaction between Pt shells and core substrates can tune the electronic state of the surface Pt, thus boosting the ORR activity and stability, and (ii) the outer Pt shell with modest thickness can enhance the oxidation and dissolution resistance of the core, resulting in improved durability. We then review the recent attempts to optimize the ORR performance of the Pt-based core–shell catalysts by considering the shape, composition, surface orientation, and shell thickness. The factors influencing the ORR performance can be grouped into two categories: the effect of the core and the effect of the shell. In the former, PtM core–shell catalysts which use different non-PGM element cores (M) are summarized, and in the latter, Pt-based core–shell catalysts with different shell structures and compositions are described. The modifications of the core and/or shell structure can not only optimize the intermediate-binding energetics on the Pt surface through tuning the strain of the surface Pt, which increases the intrinsic activity and stability, but also offer a significantly decreased catalyst cost. Finally, we discuss the membrane electrode assembly performance of Pt-based core–shell catalysts in fuel cell cathodes and evaluate their potential in real PEMFCs for light-duty and heavy-duty vehicle applications. Even though some challenges to the activity and lifetime in the fuel cells remain, the Pt-based core–shell catalysts are expected to be promising for many practical PEMFC applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Fast ion relaxation in ITER mediated by Alfvén instabilities

Abstract We address the critical issue for future burning plasmas of whether high-energy fusion products or auxiliary heating-beam ions will be confined for a sufficiently long time to compensate for thermal plasma energy losses. This issue can be mitigated by one of the most deleterious collective phenomena—the instability of low, sub-cyclotron frequency Alfvén eigenmodes (AEs), such as toroidicity-induced AEs and reversed-shear AEs in the ITER steady-state scenario. Using a revised quasi-linear (QL) theory applied to energetic particle (EP) relaxation in the presence of AEs, we find that the AE instabilities can affect both neutral beam ions and alpha particles, although the resulting fast ion transport is expected to be modest if classical particle slowing down is assumed. On the other hand, the QL theory predicts that the AE amplitudes will be enhanced by the background microturbulence, although this topic remains outside our scope due to the significant numerical effort required to evaluate these effects. We report our results for EP relaxation dynamics obtained utilizing several tools: (i) a comprehensive linear stability study of the sub-cyclotron Alfvénic spectrum as computed by ideal magnetohydrodynamic NOVA simulations for the AE eigenproblem, (ii) drift kinetic NOVA-C calculations for wave–particle interaction and AE growth/damping rates, and (iii) predictive QL modeling coupled with the global transport code TRANSP to assess the EP relaxation on the equilibrium timescale.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Towards engineering the growth morphology of anisotropic bicrystals

Eutectic alloys, such as Pb-free Bi-Sn-Ag or Sn-Ag-Cu, are essential for their low melting points in solder joints but suffer from brittle intermetallic phases, reducing reliability. Traditional solder design relies on equilibrium phase diagrams, often neglecting the kinetic influence of crystalline anisotropy during solidification. This study hypothesizes that the energetics at the solid-solid-liquid trijunction dictate crystalline facet selection. Using the Al-Al 3 Ni alloy as a model, this project combines atomistic simulations and experimental methods to understand interfacial energies and develop predictive models. This approach aims to mitigate the negative effects of intermetallics, enhancing component reliability in electronic applications.

36 MATERIALS SCIENCE↗

Dynamic Stabilization of Metastable States in Triple-Well Ferroelectric Sn 2 P 2 S 6

Polarization dynamics in ferroelectric materials is governed by the effective potential energy landscape of the order parameter. The unique aspect of ferroelectrics compared to many other transitions is the possibility of more than two potential wells, leading to complicated energy landscapes with new fundamental and functional properties. In this work, direct dynamic evidence is revealed of a triple-well potential in the metal thiophosphate Sn 2 P 2 S 6 compound using multivariate scanning probe microscopy combined with theoretical simulations. The key finding is that the metastable zero polarization state can be accessed through a gradual switching process and is stabilized over a broad range of electric fields. Simulations confirm that the observed zero polarization state originates from a kinetic stabilization of the nonpolar state of the triple-well, as opposed to domain walls. Dynamically, the triple-well of Sn 2 P 2 S 6 becomes equivalent to antiferroelectric hysteresis loops. Therefore, this material combines the robust and well-defined domain structure of a proper ferroelectric with dynamic hysteresis loops present in antiferroelectrics. Moreover, the triple-well enhances mem-capacitive effects in Sn 2 P 2 S 6 , which are forbidden for ideal double-well ferroelectrics. These findings provide a path to tunable electronic elements for beyond binary high-density computing devices and neuromorphic circuits based on dynamic properties of the triple-well.

36 MATERIALS SCIENCE↗

3D ion gyro-orbit heat load predictions for NSTX-U

Abstract High power tokamaks operate with divertor heat loads capable of destroying the plasma facing components (PFCs). High fidelity heat load predictions are necessary to ascertain the PFC state for design and during operation. Typical heat flux calculations are 2D, time invariant, and assume that power flows directly along the magnetic field lines (the optical approximation). These assumptions neglect the complex 3D geometries employed to protect the PFCs, the time varying nature of the plasma and PFC thermal state, and the helical trajectories of ions with finite Larmor radii (the gyro-orbit approximation). An integrated software framework, the heat flux engineering analysis toolkit (HEAT), was developed to generate time varying optical heat loads applied to real engineering computer aided design (CAD) (Looby et al 2022 Fusion Sci. Technol. 78 10–27). Recently, an ion-gyro orbit module has been added to HEAT. This module calculates the helical trajectories of ions as they gyrate about the magnetic field lines using kinetic theory macro-particles to accelerate the calculation. First, the new gyro-orbit module will be presented. Next, a comparison to existing research is performed. Finally, an analysis of the gyro-orbit heat loads for NSTX-U is presented for diverted discharges using the engineering CAD models utilized for PFC fabrication. Including these gyro-orbit effects can enhance the PFC performance by ‘smearing’ out the magnetic shadows associated with the castellated fish-scaled geometry. Simultaneously, the helical trajectories can degrade performance when they load narrow regions on edges and corners with high heat fluxes. Analysis of the trade-offs between these competing effects is included, and regions for further investigation are identified.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

HFIR LEU High Density Silicide Dispersion Optimized Design Neutronics Analyses with PHAME

A high-fidelity neutronics model of the Oak Ridge National Laboratory High Flux Isotope Reactor (HFIR) with the low-enriched uranium (LEU) high-density silicide dispersion Optimized fuel design was updated and analyzed to generate reactor physics-based metrics to support follow-on thermal hydraulic and transient analyses of this design. The Python HFIR Analysis and Measurement Engine (PHAME) was also updated to enhance the automation capabilities of the framework developed and maintained to perform these reactor physics modeling and simulation efforts. The automated framework significantly increases the efficiency and reproducibility to design and thoroughly analyzes HFIR LEU core designs, changes, and uncertainties. Reactor physics metrics evaluated include but are not limited to fuel depletion, cycle length, fission rate density distributions, axial power peaking factors, kinetics data, reactivity coefficients, control element worths, heat deposition rates, and decay heat. These neutronics results provide essential input to follow-on steady state thermal, thermal hydraulic and reactor transient analyses, which are subject of other reports. The Optimized design operates at 95 MW to maintain HFIR’s current highly enriched uranium core performance level at 85 MW.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Evolution of the role of molybdenum in duplex stainless steels during thermal aging: From enhancing spinodal decomposition to forming heterogeneous precipitates

Thermal aging of ferrite in duplex stainless steels leads to a complex microstructural evolution that can give way to large deleterious changes in mechanical properties. The microstructural evolution mechanisms that happen concurrently are strongly linked to minor changes in composition. By characterizing duplex stainless steels with various compositions over a range of aging conditions, it was revealed that adding a modest amount of Mo to cast austenitic stainless steel (such as changing from grade CF3 to grade CF3M) not only increases the kinetics of spinodal decomposition and Ni-Si-Mn-rich G-phase precipitation, but it also forms a separate Mo-rich phase. At shorter equivalent aging times, Mo segregates from Fe and towards Cr accelerating spinodal decomposition. At longer aging times, Mo enriches in the Ni-Si-Mn clusters before phase separating into an adjoined Mo-rich cluster. We found that these phase changes and precipitation events result in a rather steep drop in fracture and impact toughness. These results will inform the design of similar alloys for use at high temperatures.

36 MATERIALS SCIENCE↗

Galvanic Transformation Dynamics in Heterostructured Nanoparticles

Corrosion is a significant problem for the stability of structural metals and potentially for functional nanomaterials in operating environments. When two metals with different electrochemical potentials form a junction, galvanic corrosion occurs, resulting in the sacrificial dissolution of the metal with a higher oxidation potential (lower electrode potential). In this report it is shown that bimetallic hetero-nanostructures composed of phase-segregated metals undergo galvanic corrosion in aqueous environments. Such selective etching of the sacrificial metal in heterojunction particles leads to the formation of unusual and kinetically stabilized half-spheroid particles. By using a fluid cell and in situ scanning transmission electron microscopy, a two-stage corrosion process can be observed where the Cu experiences a fractal breakdown before the Ag corrodes due to the lack of a protective oxide layer. However, when treated with a mild Ar plasma, the stability of these structures against corrosion is enhanced due to the conversion of the amorphous native oxide to a denser, thin layer of CuO on the Cu surface. Taken together, this work highlights the importance of considering the effects of galvanic corrosion on the stability of multicomponent nanoparticles, and it shows how mass transport in a nanoscale system is influenced by redox processes.

36 MATERIALS SCIENCE↗

Toward Stable Cycling of a Cost-Effective Cation-Disordered Rocksalt Cathode via Fluorination

The recently developed Li-excess cation-disordered rock salts (DRXs) exhibit an excellent chemical diversity for the development of alternative Co/Ni-free high-energy cathodes. Herein, the synthesis of a highly fluorinated DRX cathode, Li 1.2 Mn 0.6 Ti 0.2 O 1.8 F 0.2 , based on cost-effective and earth-abundant transition metals, via a solid-state reaction, is reported. The fluorinated DRX cathode using ammonium fluoride precursor exhibits more uniform particle size and delivers a specific discharge capacity of 233 mAh g -1 and specific energy of 754 Wh kg -1 , with 206 mAh g -1 retained after 200 cycles. Further, the combined synchrotron X-ray absorption spectroscopy and resonant inelastic X-ray scattering spectroscopy analysis reveals that the remarkable cycling performance is attributed to the high fluorination and thus enhanced Mn content, enabling the utilization of more Mn redox than the oxide analog. This study demonstrates a great promise to develop next-generation cost-effective DRX cathodes with enhanced capacity retention for high-energy Li-ion batteries.

25 ENERGY STORAGE↗

Interface-engineered (AlMnCoNiZn) 3 O 4 @PPy nanocomposites for superior lithium storage: Mechanism and performance

The practical application of graphite anodes in lithium-ion batteries (LIBs) is constrained by low specific capacity (372 mAh g -1 ) and sluggish kinetics. Here, to address these limitations, our present study focuses on high-entropy oxides (HEOs), which offer high theoretical capacity and structural stability. We synthesized spinel-structured (AlMnCoNiZn) 3 O 4 nanoparticles via a solution combustion method and fabricated an (AlMnCoNiZn) 3 O 4 @polypyrrole (PPy) nanocomposite through in-situ polymerization. Our electrochemical tests demonstrate that the PPy modification significantly enhances performance. While the pristine (AlMnCoNiZn) 3 O 4 delivered 445 mAh g −1 after 100 cycles at 100 mA g −1 and 350 mAh g −1 after 1000 cycles at 1000 mA g −1 , the (AlMnCoNiZn) 3 O 4 @PPy composite achieved 695 mAh g −1 after 100 cycles and maintained 675 mAh g −1 after 1000 cycles. Furthermore, the composite improved rate capacity at 1000 mA g −1 from 211 mAh g −1 to 403 mAh g −1 . This work highlights how conductive and flexible polymer modifications can dramatically improve the electrochemical properties of HEOs. The developed (AlMnCoNiZn) 3 O 4 @PPy composite provides a promising direction for designing advanced anodes to meet next-generation energy storage demands.

Anodes material↗

Highly Selective Methane to Methanol Conversion on Inverse SnO 2 /Cu 2 O/Cu(111) Catalysts: Unique Properties of SnO 2 Nanostructures and the Inhibition of the Direct Oxidative Combustion of Methane

Direct methane to methanol (CH 4 → CH 3 OH) conversion in heterogeneous catalysis has been a long-standing challenge due to the difficulties in equalizing the activation of methane and protection of the methanol product at the same reaction conditions. Here, we report an inverse catalyst, consisting of small structures of SnO 2 (0.5-1 nm in size) dispersed on Cu 2 O/Cu(111), for highly selective CH 3 OH production from CH 4 . This system was investigated by combining theoretical [density functional theory calculations (DFT), kinetic Monte Carlo simulations (KMC)] and experimental methods [scanning tunneling microscopy (STM), ambient-pressure X-ray photoelectron spectroscopy (AP-XPS)]. The DFT and AP-XPS studies showed that on SnO 2 /Cu 2 O/Cu(111) the conversion of CH 4 by oxygen (O 2 ) preferred complete combustion to carbon dioxide (CO 2 ). The addition of water (H 2 O) enhanced the production of CH 3 OH to nearly 100% selectivity in KMC simulations. This trend was consistent with results of AP-XPS. The presence of water in the reaction environment rendered an extremely high amount of methoxy species (*CH 3 O), a precursor for CH 3 OH production. Further, the high CH 3 OH selectivity of SnO 2 /Cu 2 O/Cu(111) reflected the unique atomic and electronic structure of the supported SnO 2 nanoparticles. As a result, the O 2 adsorption and dissociation, and thus the full combustion of CH 4 to CO 2 , was completely suppressed; while the H 2 O dissociative adsorption was still feasible, providing active hydroxyl species for a truly selective CH 4 to CH 3 OH conversion.

03 NATURAL GAS↗

Promoting multiexciton interactions in singlet fission and triplet fusion upconversion dendrimers

Abstract Singlet fission and triplet-triplet annihilation upconversion are two multiexciton processes intimately related to the dynamic interaction between one high-lying energy singlet and two low-lying energy triplet excitons. Here, we introduce a series of dendritic macromolecules that serve as platform to study the effect of interchromophore interactions on the dynamics of multiexciton generation and decay as a function of dendrimer generation. The dendrimers (generations 1–4) consist of trimethylolpropane core and 2,2-bis(methylol)propionic acid (bis-MPA) dendrons that provide exponential growth of the branches, leading to a corona decorated with pentacenes for SF or anthracenes for TTA-UC. The findings reveal a trend where a few highly ordered sites emerge as the dendrimer generation grows, dominating the multiexciton dynamics, as deduced from optical spectra, and transient absorption spectroscopy. While the dendritic structures enhance TTA-UC at low annihilator concentrations in the largest dendrimers, the paired chromophore interactions induce a broadened and red-shifted excimer emission. In SF dendrimers of higher generations, the triplet dynamics become increasingly dominated by pairwise sites exhibiting strong coupling (Type II), which can be readily distinguished from sites with weaker coupling (Type I) by their spectral dynamics and decay kinetics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

On quantum-dot lasing at gain peak with linewidth enhancement factor $α$ H = 0

This paper describes an investigation of the linewidth enhancement factor α H in a semiconductor quantum-dot laser. Results are presented for active region parameters and laser configurations important for minimizing α H . In particular, the feasibility of lasing at the gain peak with α H = 0 is explored. The study uses a many-body theory with dephasing effects from carrier scattering treated at the level of quantum-kinetic equations. InAs quantum-dot lasers with different p-modulation doping densities are fabricated and measured to verify the calculated criteria on laser cavity design and epitaxial growth conditions.

42 ENGINEERING↗

Evaluation of chromatographic resins for high efficacy separation of radium from chemical analogues

The separation of Radium (Ra) from interfering chemical analogues is of major importance for both the accurate measurement of Ra-226 in environmental samples and the preparation of radium targets destined for medical isotope production. The adsorption behavior of Ra, Barium (Ba), and Strontium (Sr) was investigated on multiple crown-ether-based proprietary extraction chromatographic resins developed by TrisKem Int. Among these, the TK101 resin, characterized by a novel room-temperature ionic liquid (RTIL) dual extractant–solvent system, demonstrated enhanced affinity and selectivity, particularly at low acid concentrations, achieving a D w of 3477 ± 73 for Ra in 0.04 M HNO₃, whereas the maximum Ra D w obtained with the traditional Sr resin in 8 M HNO 3 was only 12.33 ± 0.4. In 0.04 M HNO 3 , a Ra distribution ratio (D w ) of 776 was achieved within 1 min, indicating rapid uptake kinetics. The adsorption capacities were estimated at 19.6 ± 0.1 mg/g for Ba and 12.0 ± 0.2 mg/g for Sr. However, competing alkali metals significantly reduced alkaline earth metal uptake, indicating that the TK101 resin is best suited for radium purification following a preconcentration step to minimize matrix effects in high salinity samples. Dynamic column studies confirmed the strong chromatographic performance of the TK101 resin, with no significant Ba or Sr breakthrough in the Ra fraction and a Ra recovery of 87 ± 2.8%. These results demonstrate the potential of the TK101 resin for selective radium separation in analytical and radiochemical applications.

and nuclear chemistry↗

Breaking the Energy Barrier of Heavy Metal Ion Diffusion in Micropores with Mesoporous 3D Graphene for Fast and Efficient Cu2+ Removal

Efficient removal of heavy metals from water critically depends not only on adsorption capacity but also on ion diffusion kinetics and the associated energy barriers. In conventional carbon adsorbents, severe diffusion confinement within micropores restricts ion transport, resulting in sluggish adsorption kinetics and large apparent activation energies despite high specific surface areas. Here, we demonstrate that this fundamental limitation is overcome by engineering meso/macroporous architectures in the 3D graphene materials synthesized via our discovered alkali-metal reactions with\\\\r\\\\n2\\\\r\\\\nCO. The unique 3D graphene materials possess defect-rich graphene frameworks with interconnected meso/macroporous networks, exhibiting simultaneously high surface area and greatly enhanced meso/macropore volume that enable efficient access to adsorption sites. As a result, the Cu2+ adsorption on 3D graphene proceeds with very low activation energies (4.98 kJ mol–1), which is almost 4 times smaller than on activated carbon (23.1 kJ mol–1). This finding offers a promising platform for efficient and sustainable water purification.

25 ENERGY STORAGE↗

Methanol Synthesis from CO 2 Hydrogenation over a Potassium-Promoted Cu x O/Cu(111) ( x ≤ 2) Model Surface: Rationalizing the Potential of Potassium in Catalysis

Alkalis have been reported as a promotor in the heterogeneous catalysis, being able to enhance the activity and selectivity of catalysts. The effective utilization of alkalis in catalyst optimization requires the fundamental understanding of the underlying mechanism. In this work, we take a potassium (K)-modified Cu x O/Cu(111) (x ≤ 2) model surface as a case study to rationalize the nature of K during the carbon dioxide hydrogenation using combined density functional theory (DFT) calculation and the kinetic Monte Carlo (KMC) simulation. Our result demonstrates the significant tuning of selectivity from carbon monoxide to methanol on going from Cu(111) to K-modified Cu x O/Cu(111). The deposited K + stabilizes the Cu x O thin film under the reducing condition of carbon dioxide hydrogenation. More importantly, our study reveals that K + acts as an active center for selective tuning in the binding, an accelerator for charge transfer, and a mediator for the electron tunneling. As a result, the K-modified Cu x O/Cu(111) opens a methanediol [H 2 C(OH) 2 ]-mediated formate pathway to facilitate the selective conversion of carbon dioxide to methanol. Our study develops the intrinsic rules of design to tune the catalytic performance using alkali metals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Ideal internal kink stability in presence of plasma flow and neoclassical toroidal viscosity due to energetic particles

Abstract The influence of energetic particles (EPs) on the ideal internal kink mode, in rotating tokamak plasmas, is numerically investigated by simultaneously solving MHD-kinetic hybrid equations together with a toroidal momentum balance equation utilizing the MARS-Q code (Liu et al 2013 Phys. Plasmas 20 042503). The neoclassical toroidal viscous (NTV) torque, induced by precessional drift resonances of trapped energetic particles, acts as the momentum sink term to damp the plasma flow. Quasi-linear initial value simulations show local reduction of the flow amplitude and enhancement of the flow shear near the q = 1 rational surface ( q is the safety factor) due to EP induced NTV. Both effects in turn destabilize the internal kink mode. These numerical findings are robust against the initial linear stability of internal kink, the initial plasma flow profile, as well as the equilibrium distribution model for EPs.

Physics↗

Bifunctional Ionic Covalent Organic Networks for Enhanced Simultaneous Removal of Chromium(VI) and Arsenic(V) Oxoanions via Synergetic Ion Exchange and Redox Process

Chromium (VI) and arsenic (V) oxoanions are major toxic heavy metal pollutants in water threatening both human health and environmental safety. Here, the development is reported of a bifunctional ionic covalent organic network (iCON) with integrated guanidinium and phenol units to simultaneously sequester chromate and arsenate in water via a synergistic ion-exchange-redox process. The guanidinium groups facilitate the ion-exchange-based adsorption of chromate and arsenate at neutral pH with fast kinetics and high uptake capacity, whereas the integrated phenol motifs mediate the Cr(VI)/Cr(III) redox process that immobilizes chromate and promotes the adsorption of arsenate via the formation of Cr(III)-As(V) cluster/complex. The synergistic ion-exchange-redox approach not only pushes high adsorption efficiency for both chromate and arsenate but also upholds a balanced Cr/As uptake ratio regardless of the change in concentration and the presence of interfering oxoanions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗