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At least 163 records · Page 9

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DOE OSTI2025

Optimizing superconducting Nb film cavities by mitigating medium-field Q -slope through annealing

Niobium films are of interest in applications in various superconducting devices, such as superconducting radiofrequency cavities for particle accelerators and superconducting qubits for quantum computing. In this study, we address the persistent medium-field Q-slope issue in Nb film cavities, which, despite their high-quality factor at low RF fields, exhibit a significant Q-slope at medium RF fields compared to bulk Nb cavities. Traditional heat treatments, effective in reducing surface resistance and mitigating the Q-slope in bulk Nb cavities, are challenging for Nb-coated copper cavities. To overcome this challenge, we employed DC bias high-power impulse magnetron sputtering to deposit Nb film onto a 1.3 GHz single-cell elliptical bulk Nb cavity, followed by annealing treatments aimed at modifying the properties of the Nb film. In-situ annealing at 340 °C increased the quench field from 10.0 to 12.5 MV m −1 . Vacuum furnace annealing at 600 °C and 800 °C for 3 h resulted in a quench field increase of 13.5 and 15.3 MV m −1 , respectively. Further annealing at 800 °C for 6 h boosted the quench field to 17.5 MV m −1 . Additionally, the annealing treatments significantly reduced the field dependence of the surface resistance. However, increasing the annealing temperature to 900 °C induced a Q-switch phenomenon in the cavity. The analysis of RF performance and material characterization before and after annealing has provided critical insights into how the microstructure and impurity levels in Nb films influence the evolution of the Q-slope in Nb film cavities. Our findings highlight the significant roles of hydrides, high local misorientation, and lattice and surface defects in driving field-dependent losses. By strategically optimizing film properties and controlling impurity levels, we demonstrate a promising pathway to mitigate the medium-field Q-slope, paving the way for more efficient superconducting RF technologies.

Nb film↗

DOE OSTI2025

Fast methods for multisite charge transfer. Processes II. Analytic nuclear gradients and nonadiabatic dynamics for cCASSCF(1,n) and cCASSCF(2n-1,n) wavefunctions

In this work we derive and implement analytic nuclear gradients and derivative couplings for a constrained complete active space self-consistent field with a small active space designed to model electron or hole transfer. Using a Lagrangian formalism, we are able to differentiate both the CASSCF energy and the constraint (which is required for smooth surfaces over a wide range of parameter space), and the resulting efficient algorithm can be immediately applied to nonadiabatic dynamics simulations of charge transfer processes. Here, we run initial surface-hopping simulations of a proton coupled electron transfer event for a phenoxyl–phenol system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

On the effect of flux-surface shaping on trapped-electron modes in quasi-helically symmetric stellarators

Using a novel optimization procedure, it has been shown that the Helically Symmetric eXperiment stellarator can be optimized for reduced trapped-electron-mode (TEM) instability [Gerard et al., Nucl. Fusion 63, (2023) 056004]. Presently, with a set of 563 experimental candidate configurations, gyrokinetic simulations are performed to investigate the efficacy of available energy EA, quasi-helical symmetry, and flux-surface shaping parameters as metrics for TEM stabilization. It is found that lower values of EA correlate with reduced growth rates, but only when separate flux-surface shaping regimes are considered. Moreover, configurations with improved quasi-helical symmetry demonstrate a similar reduction in growth rates and less scatter compared to EA. Regarding flux-surface shaping, a set of helical shaping parameters is introduced that show increased elongation is strongly correlated with reduced TEM growth rates, however, only when the quasi-helical symmetry is preserved. Using a newly derived velocity-space-averaged TEM resonance operator, these trends are analyzed to provide insights into the physical mechanism of the observed stabilization. For elongation, stabilization is attributed to geometric effects that reduce the destabilizing particle drifts across the magnetic field. Regarding quasi-helical symmetry, the TEM resonance in the maximally resonant trapping well is shown to increase as the quasi-helical symmetry is broken, and breaking quasi-helical symmetry increases the prevalence of highly resonant trapping wells. While these results demonstrate the limitations of using any single metric as a linear TEM proxy, it is shown that quasi-helical symmetry and plasma elongation are highly effective metrics for reducing TEM growth rates in helical equilibria.

Physics↗

DOE OSTI2025

Atomically Precise Nanoclusters as Co‐Catalysts for Light‐Activated Microswimmer Motility

Microswimmers are self-propelled particles that navigate fluid environments, offering significant potential for applications in environmental pollutant decomposition, biosensing, and targeted drug delivery. Their performance relies on engineered catalytic surfaces. Gold nanoclusters (AuNCs), with atomically precise structures, tunable optical properties, and high surface area-to-volume ratio, provide a new optimal catalyst for enhancing microswimmer propulsion. Unlike bulk gold or nanoparticles, AuNCs may deliver tunable photocatalytic activity and increased catalytic specificity, making them ideal co-catalysts for hybrid microswimmers. For the first time, this study combines AuNCs with TiO 2 /Cr 2 O 3 Janus microswimmers, combining the unique properties of both materials. This hybrid system capitalizes on the tuned optical properties of AuNCs and their role as co-catalysts with TiO 2 , driving enhanced photocatalytic performance under ultraviolet (UV) excitation. Using motion analysis, it is shown that the AuNC-microswimmers exhibit significantly greater propulsion and mean squared displacement (MSD) as compared to controls. These findings suggest that the integration of nanoclusters with semiconductor materials enables state of the art, light-switchable microswimmers. These AuNC-microswimmer systems may thus offer new opportunities for environmental catalysis and other applications, providing precise control over catalytic and motile behaviors at the microscale.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Redistribution of Ru in Fe 2 O 3 –Ru Nanocatalysts through an Oxidative Pretreatment Improves Reverse Water–Gas Shift Activity

We have synthesized Fe–Ru nanoparticles via a solvothermal method to create catalysts for the reverse water–gas shift reaction and demonstrated the impact of reductive and oxidative pretreatments on both catalytic performance and structure. Catalytic testing showed improved activity after exposure to O 2 at 600 °C. In contrast, the activity became lower if then exposed to H 2 at 600 °C. Environmental scanning transmission electron microscopy and scanning electron microscopy showed that exposure to O 2 at 600 °C changes the morphology and completely oxidizes Fe into Fe 2 O 3 . Exposure to H 2 at elevated temperature caused Ru coalescence at the surface of the nanoparticle, forming clusters which decreased the optimization of Ru. Reoxidation of the particles exposed to H 2 , however, caused a redistribution of Ru that appears beneficial in maximizing Ru exposure and synergy with Fe oxide, with no major changes in the morphology and oxide structure. Furthermore, our diagnostics demonstrate the complex and reversible rearrangements possible in these multicomponent particles and the benefits of oxidative pretreatment to enhance or regenerate Fe–Ru catalysts in other important catalytic reactions such as Fischer–Tropsch synthesis.

Fe−Ru nanoparticles↗

DOE OSTI2024

Lanthanide binding peptide surfactants at air–aqueous interfaces for interfacial separation of rare earth elements

Rare earth elements (REEs) are critical materials to modern technologies. They are obtained by selective separation from mining feedstocks consisting of mixtures of their trivalent cation. We are developing an all-aqueous, bioinspired, interfacial separation using peptides as amphiphilic molecular extractants. Lanthanide binding tags (LBTs) are amphiphilic peptide sequences based on the EF-hand metal binding loops of calcium-binding proteins which complex selectively REEs. We study LBTs optimized for coordination to Tb 3+ using luminescence spectroscopy, surface tensiometry, X-ray reflectivity, and X-ray fluorescence near total reflection, and find that these LBTs capture Tb 3+ in bulk and adsorb the complex to the interface. Molecular dynamics show that the binding pocket remains intact upon adsorption. We find that, if the net negative charge on the peptide results in a negatively charged complex, excess cations are recruited to the interface by nonselective Coulombic interactions that compromise selective REE capture. If, however, the net negative charge on the peptide is −3, resulting in a neutral complex, a 1:1 surface ratio of cation to peptide is achieved. Surface adsorption of the neutral peptide complexes from an equimolar mixture of Tb 3+ and La 3+ demonstrates a switchable platform dictated by bulk and interfacial effects. The adsorption layer becomes enriched in the favored Tb 3+ when the bulk peptide is saturated, but selective to La 3+ for undersaturation due to a higher surface activity of the La 3+ complex.

Ortuno Macias, Luis E. (ORCID:0000000284342192)↗

DOE OSTI2024

Enhancing Cycling Stability of Lithium Metal Batteries by a Bifunctional Fluorinated Ether

Abstract The lifespan of lithium (Li) metal batteries (LMBs) can be greatly improved by the formation of inorganic‐rich electrode‐electrolyte interphases (EEIs) (including solid‐electrolyte interphase on anode and cathode‐electrolyte interphase on cathode). In this work, a localized high‐concentration electrolyte containing lithium bis(fluorosulfonyl)imide (LiFSI) salt, 1,2‐dimethoxyethane (DME) solvent and 1,2‐bis(1,1,2,2‐tetrafluoroethoxy)ethane (BTFEE) diluent is optimized. BTFEE is a fluorinated ether with weakly‐solvating ability for LiFSI so it also acts as a co‐solvent in this electrolyte. It can facilitate anion decomposition at electrode surfaces and promote the formation of more inorganic‐rich EEI layers. With an optimized molar ratio of LiFSI:DME:BTFEE = 1:1.15:3, LMBs with a high loading (4 mAh cm −2 ) lithium nickel manganese cobalt oxide (LiNi 0.8 Mn 0.1 Co 0.1 ) cathode can retain 80% capacity in 470 cycles when cycled in a voltage range of 2.8–4.4 V. The fundamental understanding on the functionality of BTFEE revealed in this work provides new perspectives on the design of practical high‐energy density battery systems.

25 ENERGY STORAGE↗

DOE OSTI2025

The effect of copper additives on hybrid Zr-based chemical conversion coating morphology and chemical compositions

In the realm of corrosion protection, Zr-based conversion coatings offer an environmentally friendly, chromate-free alternative to conventional coating. This study uses advanced X-ray, electron microscopy and electrochemical testing techniques to better understand the impact of varying Cu²⁺ ion concentrations on the characteristics of Zr-based coatings on Fe substrates. Our findings demonstrate that within the tested conditions, higher Cu²⁺ additive concentrations at 40 ppm enhance surface characteristics, increasing stability towards anti-corrosion capability, particularly under NaCl treatment. Conversely, at a lower Cu²⁺ concentration of 20 ppm, coatings exhibited more significant dissolution of Cu clusters and increased vulnerability to chloride-induced degradation. X-ray photoelectron spectroscopy and synchrotron X-ray fluorescence (XRF) and X-ray absorption near edge structure (XANES) spectroscopy analyses revealed Cu²⁺ formation in Cu20, while Cu40 retained its metallic state (Cu⁰) with a slower reaction rate. Cu20 offers some protection but lacks durability, whereas in Cu40, lower I corr , and enhance corrosion resistance, making it ideal for protective coatings in salt-water environments. This study underscores the importance of balancing Cu²⁺ ions concentration in the coating solution to optimize performance, highlighting the role of Cu in enhancing both surface properties and long-term stability.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Low-energy ion beam sputtering of polycrystalline diamond

Ion beam milling is a highly versatile and precise technique for the microfabrication of diamond films, enabling controlled material removal at both micrometer and sub-micrometer scales while accommodating complex geometries and surface features. Comprehensive sputtering yield data are essential for process optimization. In this work, we systematically measure the sputter yield of polycrystalline diamond bombarded with $\textrm{N}_2^+$, Ne + , Ar + , Kr + , and Xe + ions over an energy range of 300–900 eV and beam incidence angles of 0°−80°, providing data critical for precision machining applications. Results show that the sputter yield increases with both ion energy and the incidence angle and decreases with increasing ion mass. For $\textrm{N}_2^+$ ions, the sputter yield is largely insensitive to ion energy and exceeds values expected for pure physical sputtering. The concurrent formation of volatile C 2 N 2 molecules during $\textrm{N}_2^+$ ion bombardment suggests that the process is dominated by chemical sputtering. The absence of a peak in the dependence of the sputter yield on the beam incidence angle expected at oblique incidence angles is attributed to the effects of surface roughness.

Materials science↗

DOE OSTI2024

Beyond Single-Reference Fixed-Node Approximation in Ab Initio Diffusion Monte Carlo Using Antisymmetrized Geminal Power Applied to Systems with Hundreds of Electrons

Diffusion Monte Carlo (DMC) is an exact technique to project out the ground state (GS) of a Hamiltonian. Since the GS is always bosonic, in Fermionic systems, the projection needs to be carried out while imposing antisymmetric constraints, which is a nondeterministic polynomial hard problem. In practice, therefore, the application of DMC on electronic structure problems is made by employing the fixed-node (FN) approximation, consisting of performing DMC with the constraint of having a fixed, predefined nodal surface. How do we get the nodal surface? The typical approach, applied in systems having up to hundreds or even thousands of electrons, is to obtain the nodal surface from a preliminary mean-field approach (typically, a density functional theory calculation) used to obtain a single Slater determinant. This is known as single reference. In this paper, we propose a new approach, applicable to systems as large as the C 60 fullerene, which improves the nodes by going beyond the single reference. In practice, we employ an implicitly multireference ansatz (antisymmetrized geminal power wave function constraint with molecular orbitals), initialized on the preliminary mean-field approach, which is relaxed by optimizing a few parameters of the wave function determining the nodal surface by minimizing the FN-DMC energy. We highlight the improvements of the proposed approach over the standard single-reference method on several examples and, where feasible, the computational gain over the standard multireference ansatz, which makes the methods applicable to large systems. We also show that physical properties relying on relative energies, such as binding energies, are affordable and reliable within the proposed scheme.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Surface-Functionalized, Two-Dimensional Polymer Electrochromic Layers as Ultrafast, Multi-State Infrared Optical Gates

Electrochromic devices have widespread application potential, but the currently available switching speeds limit broad real-world implementation of this technology. Here, we report surface-engineered two-dimensional polymers with ionophilic pores that offer unprecedented switching speeds in solid-state, two-terminal, electrochromic devices. In particular, we demonstrate that a crystalline donor–acceptor 2DP functionalized with ethylene glycol oligomers exhibits multistate infrared absorption that is 4× faster (t c = 320 ms) with 3× coloration efficiency (491 cm 2 C –1 ) compared to an alkyl functionalized 2DP constructed from the same chromophores. The functionalized nanoporous surfaces enable rapid switching in these materials under either oxidative or reductive conditions, allowing us to access a range of robust, stable optical responses in a single electrochromic layer. These attributes led us to leverage surface-functionalized 2DPs as multistate infrared logic gates. Collectively, this work demonstrates that surface engineering of nanoporous crystalline lattices is a promising approach to co-optimize the electronic and ionic conductivities required to achieve rapidly switchable electrochromic layers. Beyond speed and efficiency, the demonstration of multistate infrared characteristics shows that electrochromic frameworks are useful in integrated optoelectronic circuits. This positions surface-engineered 2DPs as improved electrochromic coatings and a new material platform for photonic information processing and adaptive devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Effect of cell compression on the performance and the structure of proton exchange membrane water electrolyzer (PEMWE) assembly

Here, in the field of water electrolysis, the proton exchange membrane water electrolyzer (PEMWE) is currently the most advanced technology for producing hydrogen without emitting CO 2 . Although PEMWE plants are already in operation, further research is needed to improve cell efficiency and reduce the use of rare materials, such as iridium oxide catalysts for the oxygen evolution reaction (OER). One of the main causes of performance loss in PEMWE is the relatively low electric conductivity of the porous transport layer (PTL) and of the anode catalyst layer, which results in ohmic losses and low catalyst utilization during high current density operation. The objective of this study is to investigate how optimization of the PTL and electrode interface can increase the cell performance. To this end, we tested different cell assemblies using fibrous and sintered PTLs, decreasing membrane thickness, reducing iridium loading, and inserting a microporous layer to increase contact surface area. Electrochemical characterization of each cell configuration was systematically performed at various compression levels as the pressure is a crucial parameter influencing the electrode/PTL contact area. In parallel, X-ray microcomputed tomography (micro-CT) was employed to investigate the effects of cell hydration and compression on the structure of PEMWE components. This study combining electrochemistry and micro-CT imaging presents how optimizing the electrode/PTL contact surface area, minimizes ohmic losses, and enables PEMWE operation with low iridium loading at high current densities.

Catalyst - PTL interface↗

DOE OSTI2025

Atomic Layer Deposition (ALD) of Metal and Metal Oxide Films: A Surface Science Study (Final Report)

36 MATERIALS SCIENCE↗

DOE OSTI2026

Atomic Layer Deposition (ALD) of Metal and Metal Oxide Films: A Surface Science Study (Final Report)

This is the final report for this project. The long-term objective of our project is to develop a general molecular-level picture of the surface chemistry associated with ALD processes. Our central hypothesis is that the chemistry of ALD precursors can differ significantly from that seen in solution. Awareness of such differences should provide general guidelines on what to watch for when synthesizing new ALD precursors and designing and optimizing new ALD processes, especially in terms of minimizing the incorporation of impurities in the growing films and of carrying out depositions under mild pressure and temperature conditions. The main objective of our research project has been to advance the fundamental knowledge of the surface chemistry of ALD precursors needed for the design and optimization of film deposition processes. A modern surface-science approach has been implemented to both elucidate the mechanism of the reactions of the precursors on the surface and characterize the composition and morphology of the growing films. In general, emphasis is being placed on: • Identifying the primary reactions that may lead to the deposition of clean films; •Identifying the secondary reactions that may help the ALD process, by, for instance, helping with the reduction (or oxidation) of the metal atom; • Identifying the secondary reactions that may lead to the deposition of undesirable impurities in the growing films; • Determining the kinetic parameters of the relevant surface reactions in order to define the optimum conditions for film deposition and to minimize impurity deposition. • Characterizing the nature of the resulting films, with focus on their stoichiometry and on the final oxidation states of the constituent elements; and • Using the information obtained to propose better precursors for given ALD processes.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Correlating surface adsorbate configuration and electrochemical performance of IrO 2 during seawater-relevant electrolysis

Seawater electrolysis alleviates freshwater demand to produce clean hydrogen while eliminating the need for water purification steps. The anodic process, seawater oxidation, typically requires high overpotentials and yields low selectivity to oxygen via the oxygen evolution reaction (OER), primarily due to the competing chlorine evolution reaction (CER) and hypochlorite evolution reaction (HCER) in pH-neutral conditions. Here, combining in situ surface-enhanced Raman characterization, grand canonical density functional theory-based calculations, and kinetic Monte Carlo simulations, we report the evolution of surface adsorbate configurations driven by applied potential and pH during seawater-relevant OER over IrO 2 , a highly OER-active and chloride-corrosion-resistant catalyst. As a result, the chemical properties of active sites, and thereby the kinetics of OER and CER/HCER, are effectively tuned. However, it is revealed that there is no optimal combination of potential and pH to achieve both high activity and high selectivity for seawater-relevant OER. To address this limitation, we establish a correlation between activity/selectivity and surface adsorbate configurations, enabling the optimization of highly active and OER-selective IrO 2 -based catalysts in seawater-relevant oxidation by modulating the local adsorbate environment of active sites.

08 HYDROGEN↗

DOE OSTI2026

First-principles DFT modeling of nitrobenzene adsorption on the Ag(111) surface at varying monolayer coverages

Here, the adsorption behavior of nitrobenzene on the Ag(111) surface as a function of coverage is investigated using density functional theory. Adsorption energies and optimized geometries are analyzed together with isolated intermolecular interaction calculations and electronic structure analysis, including Bader charge partitioning and projected density of states, to disentangle the roles of adsorbate–surface bonding and through-space adsorbate–adsorbate interactions. At low and intermediate coverages (θ = 1/9 and θ = 2/9), bidentate adsorption at top sites is favored due to strong adsorbate–surface interactions, with additional stabilization at θ = 2/9 arising from favorable intermolecular separations. At higher coverage (θ = 1/3), bidentate adsorption is destabilized by strong intermolecular repulsion, and monodentate adsorption becomes energetically preferred as rotational freedom allows more favorable intermolecular spacing. Charge density differences, Bader charge, and density of states analyses show that charge transfer from the Ag surface is localized primarily on the nitro group and increases with coverage and adsorption denticity, although this increase does not directly correlate with adsorption strength at high coverage due to competing intermolecular interactions. These results demonstrate that surface coverage can induce a transition in preferred adsorption denticity driven by intermolecular interactions, highlighting the importance of adsorbate packing in organic molecule adsorption at metal interfaces.

36 MATERIALS SCIENCE↗

DOE OSTI2025

The Origin of Improved Performance in Boron‐Alloyed Silicon Nanoparticle‐Based Anodes for Lithium‐Ion Batteries

Stabilizing the solid electrolyte interphase (SEI) remains a key challenge for silicon‐based lithium‐ion battery anodes. Alloying silicon with secondary elements like boron has emerged as a promising strategy to improve the cycle life of silicon anodes, yet the underlying mechanism remains unclear. To address this knowledge gap, how boron concentration influences battery performance is systematically investigated. These results show a near‐monotonic increase in cycle lifetime with higher boron content, with boron‐rich electrodes significantly outperforming pure silicon. Additionally, silicon‐boron alloy anodes exhibit nearly three times longer calendar life than pure silicon. Through detailed mechanistic analysis, alternative contributing factors are systematically ruled out, and it is proposed that improved passivation arises from a strong permanent dipole at the nanoparticle surface. This dipole, formed by undercoordinated and highly Lewis acidic boron, creates a static, ion‐dense layer that stabilizes the electrochemical interface, reducing parasitic electrolyte decomposition and enhancing long‐term stability. These findings suggest that, within the SEI framework, the electric double layer is an important consideration in surface passivation. This insight provides an underexplored parameter space for optimizing silicon anodes in next‐generation lithium‐ion batteries.

25 ENERGY STORAGE↗

DOE OSTI2025

Nitrate Reduction Modeling under Acidic Conditions with Late Transition Metals

The electrochemical reduction of nitrate (NO 3 R) to ammonia is a bold yet conceivable way of producing ammonia using renewable electricity. However, serious challenges remain in finding optimal electrocatalysts for the process. An atomistic understanding of the surface energetics behind the NO 3 R is needed in order to design an efficient catalyst. Herein, we combine energetics from density functional theory and microkinetic modeling to demonstrate how surface descriptors can help simplify the search for efficient NO 3 R electrocatalysts. We illustrate the strong correlations between transition-state energetics and O* binding energies for adsorbed nitrate and nitrite on transition metals. For intermediates from NO* and beyond, we compare the benefits of using either the N* or H* binding energies to predict reduction onset potentials. These insights enable us to develop a simple microkinetic model that elucidates the surface coverages of intermediates and the product selectivity of NO 3 R across a range of potentials and transition metals. As a result, we show that the model adequately corroborates with quasi-steady-state rates observed experimentally.

ammonia↗