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At least 667 records · Page 37

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DOE OSTI2025

Direct Observation of the ππ* to nπ* Transition in 2-Thiouracil via Time-Resolved NEXAFS Spectroscopy

The photophysics of nucleobases has been the subject of both theoretical and experimental studies over the past decades due to the challenges posed by resolving the steps of their radiationless relaxation dynamics, which cannot be described in the framework of the Born–Oppenheimer approximation (BOA). In this context, the ultrafast dynamics of 2-thiouracil has been investigated with a time-resolved NEXAFS study at the Free Electron Laser FLASH. Near Edge X-ray Absorption Fine Structure spectroscopy (NEXAFS) can be used to observe electronic transitions in ultrafast molecular relaxation. We performed time-resolved UV-pump/X-ray probe absorption measurements at the sulfur 2s (L1) and 2p (L2/3) edges. We are able to identify absorption features corresponding to the S2 (ππ*) and S1 (nπ*) electronic states. We observe a delay of 102 ± 11 fs in the population of the nπ* state with respect to the initial optical excitation and interpret the delay as the time scale for the S2 → S1 internal conversion. We furthermore identify oscillations in the absorption signal that match a similar observation in our previous X-ray photoelectron spectroscopy study on the same molecule.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Characterizing Ultrafast Intersystem Crossing Pathways in Molecular Pt Dimers Using Time-Resolved Wide-Angle X-ray Scattering

Vibronic coupling between transition metal charge transfer states is a potential mechanism for enhancing the intersystem crossing (ISC) rate. Vibronic coupling-driven ISC has been observed in Pt(II) dimer complexes, where the trajectory across excited-state pathways is tuned by atomic displacements via Pt–Pt stretching vibrations. Time-resolved wide-angle X-ray scattering (TR-WAXS) was utilized to quantify the Pt–Pt contraction following metal–metal-to-ligand charge transfer (MMLCT) excitation in Pt dimers with different bridging ligands. Both complexes exhibit Pt–Pt bond formation with a decrease in Pt–Pt distance of ∼ 0.25 Å and coherent vibrational wavepackets (CVWPs) encoded in the Pt–Pt contraction of both dimers. However, the complexes exhibit different time-dependent evolution of their CVWPs. Analysis of interference patterns between different CVWPs is used to track the trajectory across the excited-state surfaces. Furthermore, this work demonstrates that the interference between CVWPs in ultrafast TR-WAXS encodes indirect information regarding electronic excited-states to reveal the Pt dimer bridge-dependent ISC mechanism.

Computational chemistry↗

DOE OSTI2025

Sub-tesla On-Chip Nanomagnetic Metamaterial Platform for Angle-Resolved Photoemission Spectroscopy

Magnetically controlled states in quantum materials are central to their unique electronic and magnetic properties. However, direct momentum-resolved visualization of these states via angle-resolved photoemission spectroscopy (ARPES) has been hindered by the disruptive effect of magnetic fields on photoelectron trajectories. Here, we introduce an in situ method that is, in principle, capable of applying magnetic fields up to 1 T. This method uses substrates composed of nanomagnetic metamaterial arrays with alternating polarity. Such substrates can generate strong, homogeneous, and spatially confined fields applicable to samples with thicknesses up to the micron scale, enabling ARPES measurements under magnetic fields with minimal photoelectron trajectory distortion. Here, we demonstrate this minimal distortion with ARPES data taken on monolayer graphene. Our method paves the way for probing magnetic field-dependent electronic structures and studying field-tunable quantum phases with state-of-the-art energy-momentum resolutions.

Magnetic properties↗

DOE OSTI2025

Dichotomous Temperature Response in the Electronic Structure of Epitaxially Grown Altermagnet MnTe

The altermagnet candidate MnTe has recently gained significant interest due to its unconventional magnetic ordering. One of the key features of altermagnetism is the momentum-dependent spin-split band and its temperaturedependent evolution. Yet a fully momentum-resolved experimental investigation, including out-of-plane direction, is still lacking. Here, we systematically investigate the electronic structure of epitaxially grown MnTe by using angle-resolved photoemission spectroscopy (ARPES). Our photon-energy-dependent ARPES data reveal significant out-of-plane dispersions consistent with previous theoretical calculations. More interestingly, we identify two distinct temperature-dependent electronic band structure evolutions at different out-of-plane momentum positions: momentum-dependent energy shifts at the nodal plane and substantial spectral weight suppression at the off-nodal plane. These findings may suggest the importance of considering both the itinerant and localized nature of the magnetic ordering and momentum-dependent interactions. Our work provides crucial insights into the complex correlation between momentum, temperature, and electronic structure in MnTe, contributing to a deeper understanding of altermagnetism.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2025

Magnetically Tunable Polariton Cavities in van der Waals Heterostructures

Nanophotonic cavities are the foundation for a broad spectrum of applications, including quantum sensing, on-chip communication, and cavity quantum electrodynamics. In van der Waals (vdW) materials, these cavities can harness polaritons, which are quasiparticles emerging from photon interactions with excitons, plasmons, or phonons that are confined in microscopic sample flakes. Hybrid phonon–plasmon cavities leverage the long lifetimes of phonons and good tunability of plasmons, but their reconfigurability remains fundamentally limited. Here, in this work, we introduce a magnetic-field-tuning mechanism for polaritonic cavities in a vdW heterostructure. Specifically, we demonstrate that the primary Landau transition in magnetized charge-neutral graphene can be harvested for controlling polaritonic cavity modes in a graphene-based phononic heterostructure. Additionally, we predict a magnetic-field-induced topological transition in the polariton isofrequency contour, causing a nontrivial cavity mode profile redistribution. Our study underscores the versatility of Landau-based nanophotonic cavities, offering new paradigms for the design and manipulation of light–matter interactions at the nanoscale.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Trihydrogen Formation on Gold Nanoparticles in Strong Laser Fields

The tri-hydrogen cation (H+ 3 ) plays a central role in proton-transfer chemistry, astrochemical pathways, and hydrogen plasma environments, acting as a key indicator of ultrafast proton rearrangement. Although H+ 3 formation is studied extensively in the gas phase, its surface-mediated generation and its sensitiv- ity to nanoparticle morphology remain largely unexplored. Gold nanoparticles (AuNPs), which can localize surface charge and sustain strong electric fields, offer an ideal platform to probe such nonequilibrium reaction pathways. Us- ing reaction nanoscopy, we spatially map H+ 3 production on AuNPs exposed to intense femtosecond laser fields. By comparing spherical and faceted nanopar- ticles, we demonstrate how morphology modulates charge density and governs reaction efficiency. We find that sharp features on faceted particles concen- trate charge more effectively, promoting molecular fragmentation and enabling proton rearrangement and migration that enhance H+ 3 yields. This work opens new directions for exploiting strong-field interactions at metal interfaces to drive nanoscale reactivity and photocatalysis.

Dagar, Ritika [SLAC National Accelerator Laborator↗

DOE OSTI2026

Hybridization of Excited Interlayer Excitons with Intralayer Excitons in Transition-Metal Dichalcogenide Heterostructures: Interplay of Orbital and Structural Symmetry

Hybridization between interlayer exciton (ILX) and intralayer excitons offers a powerful route to engineer light–matter interactions in transition-metal dichalcogenide (TMDC) heterostructures, yet the underlying mechanism and selection rules remain elusive. Here we probe exciton hybridization in MoTe2/MoSe2 heterobilayers under a tunable out-of-plane electric field and observe distinct avoided crossings in the electric-field dependent reflection spectra. We associate them with coupling between excited ILX states, including the 2p and 2s Rydberg states, and MoTe2 intralayer exciton. Supported by ab initio GW plus Bethe-Salpeter equation (GW-BSE) calculations, we identify the hybridizing states and establish optical selection rules based on the effective angular momentum of the exciton states. These findings highlight the role of excitonic binding in the observed hybridization, rather than that of simple band-mixing models, and provide a new pathway for brightening high-energy dark states.

Yao, Helen [Department of Materials Science and En↗

DOE OSTI2026

High Pressure Synthesis of Ultrasmall Nanodiamonds with Nitrogen Vacancy Centers

C–H terminated nanometer scale diamonds ( d = 1 to 15 nm) are synthesized from 1-fluoroadamantane at high pressure (6–8 GPa) and high temperature (500–1500 °C) in a multianvil press. High resolution transmission electron microscopy, X-ray diffraction, Raman, diffuse reflectance Fourier transform infrared, and X-ray absorption spectroscopies demonstrate the excellent crystallinity and atomically flat C–H terminated surfaces of nanodiamonds with (111) and (110) facets. The importance of hydrogen to the synthesis of nanodiamond and its faceting is discussed. Following vacancy generation, annealing and oxidation of the nanodiamonds, optically detected magnetic resonance and electron spin resonance coherence times ( T 2 = 0.9 and 2.1 μs) of nitrogen vacancy (NV) centers are measured. Finally, the obtained T 2 values are equivalent to the shallow NV centers (depth <10 nm) in bulk diamond crystals and larger nanocrystals prepared by mechanical milling.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Machine Learning-Guided Identification of PET Hydrolases from Natural Diversity

The enzymatic depolymerization of poly(ethylene terephthalate) (PET) is emerging as a leading chemical recycling technology for waste polyester. As part of this endeavor, new candidate enzymes identified from natural diversity can serve as useful starting points for enzyme evolution and engineering. In this study, we improved upon HMM searches by applying an iterative machine learning strategy to identify 400 putative PET-degrading enzymes (PET hydrolases) from naturally occurring homologs. Using high-throughput (HTP) experimental techniques, we successfully expressed and purified >200 enzyme candidates and assayed them for PET hydrolysis activity as a function of pH, temperature, and substrate crystallinity. From this library, we discovered 91 previously unknown PET hydrolases, 35 of which retain activity at pH 4.5 on crystalline material, which are conditions relevant to developing more efficient commercial processes. Notably, four enzymes showed equal to or higher activity than LCC-ICCG, a benchmark PET hydrolase, at this challenging condition in our screening assay, and 11 of which have pH optima <7. Using these data, we identified regions of PETases statistically correlated to activity at lower pH. We additionally investigated the effect of condition-specific activity data on trained machine learning predictors and found a precision (putative hit rate) improvement of up to 30% compared to a Hidden Markov Model alone. Our findings show that by pointing enzyme discovery toward conditions of interest with multiple rounds of experimental and machine learning, we can discover large sets of active enzymes and explore factors associated with activity at those conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Off-Equilibrium Reactivity of Boron-Enriched Metal Diboride Surfaces in Electroreduction Conditions

Boron-based materials, featuring B-dependent reactivity and diverse phases, are emerging as promising catalyst systems. However, the catalytic mechanism on many borides remains poorly understood due to complex surface reconstructions under reaction conditions. Here, we investigate the MoB 2 surface in conditions of hydrogen evolution reaction in acidic media, using grand canonical global optimization, grand canonical density functional theory, ab initio molecular dynamics, free energy surface sampling, and an analytical model for electrochemical barrier evaluation. We propose a boron-enrichment strategy to tune the surface reactivity of the hexagonal face of MoB 2 . We reveal the dynamic nature of the B-enriched surface under H coverage and kinetic trapping of the system in the metastable regime with an extensive examination of the deactivation pathways. The metastable center B site on B-enriched surfaces, featuring buckled-up configuration and a usual relaxation effect, is found to be highly active toward HER via the Volmer–Heyrovsky mechanism. In conclusion, this work demonstrates how off-equilibrium behaviors can arise from the interplay between adsorbate coverage and surface reconstruction on a seemingly simple surface, and we present a theoretical framework and computational workflows to address these behaviors, along with other realistic complexities, in kinetics simulations.

Adsorption↗

DOE OSTI2025

Operando XAS and DFT Uncover Structure-Performance Relationships in Re/TiO 2 for Selective CO 2 Hydrogenation to Methanol

The conversion of CO 2 into value-added chemicals, such as methanol, offers a promising pathway toward a renewable energy future. However, a precise kinetic control and a highly selective catalyst are necessary to overcome the thermodynamic preference for CO 2 hydrogenation to methane. Rhenium-based catalysts, particularly Re/TiO 2 , demonstrate high activity and selectivity for methanol under high-pressure conditions. For example, at 100 bar and 200 °C, a methanol selectivity of 97−99% was obtained. Catalysts with 1 wt % Re and 5 wt % Re/ TiO 2 were used to study the effect of cluster sizes. At 250 °C, the 1 wt % catalyst achieves 97% selectivity at 23% conversion, whereas 5 wt % Re/TiO 2 achieves 74% selectivity at 40% conversion, corresponding to a drop in space-time yield from 65 to 16 g CH 3 OH ·g Re −1 ·h −1 , respectively. X-ray absorption spectroscopy provided insights into the structure of the active sites, while density functional theory calculations revealed the effects of cluster size on the energy barriers for H 2 activation, CH 3 OH dissociation, and CH 3 OH desorption, all of which directly influence conversion and selectivity. These results underscore the importance of balancing cluster size for optimal catalyst performance and provide insights into the design of efficient and selective catalysts for renewable methanol production.

XAS↗

DOE OSTI2026

Selective CO 2 Reduction by Bis(bipyridine)cobalt(II) Catalysts: The Role of Pendant Pyridine as a Proton Acceptor

Electrochemical CO 2 reduction reaction (CO 2 RR) catalyzed by molecular earth-abundant metal catalysts is a promising strategy to convert CO 2 into value-added products. One recent trend in this field has been focusing on the rational design of catalysts by incorporating redox-active ligands and modifying the secondary coordination sphere (SCS) to achieve efficient and selective CO 2 RR. Herein, we report a series of Co bis(bipyridine) catalysts featuring various dangling groups, such as pyridine, tertiary amine, or butyl, in the secondary coordination sphere (Co-PyMe, Co-Py, Co-PrN, and Co-Bu). Efficient, selective electrocatalytic CO 2 RR was achieved by the complexes after the generation of triply reduced intermediate consisting of a Co I center and a dianionic ligand, producing CO as the major product and trace amount of H 2 . Strong correlations with the identity of dangling groups and turnover frequency (TOF) have been observed, in which Co-PyMe displayed the highest TOF (1086 s –1 in MeCN/H 2 O). Mechanistic studies indicated that the acceleration of CO 2 RR with pyridine-functionalized catalysts were derived from the protonation of pyridine dangling groups which participated as weak acids in the H-bonding network with exogenous proton sources, stabilizing CO 2 -bound intermediates and facilitating proton transfer. In addition, precatalytic CO 2 binding and activation at the third reduction (−2.1 V) was revealed by CV and SEC-IR studies. The resultant doubly reduced CO-bound species acted as a trapping state which inhibited CO 2 RR electrocatalysis. Regeneration of active species was accessed via reductive dissociation of CO at a more negative potential. In conclusion, this study highlights the combined effects of redox-active ligands and pyridine/pyridinium as SCS groups on CO 2 RR catalysis and provides design principles for future development of CO 2 RR catalysts utilizing pyridine/pyridiniums as SCS functional groups to fine-tune the catalytic activity.

CO2 reduction↗

DOE OSTI2026

Rigor and Reproducibility in Electrocatalysis: Best Practices for Operando Studies

Operando measurements have rapidly expanded the scope of electrocatalysis by enabling direct observation of catalytic interfaces under working conditions and by linking structural, compositional, and spectroscopic observables to activity and selectivity. However, the growth of operando methods has outpaced the adoption of broadly shared experimental standards, creating persistent challenges in reproducibility, interpretation, and comparison across laboratories and platforms. This perspective synthesizes discussions from the 2025 National Science Foundation Workshop on Rigor and Reproducibility in Electrocatalysis and outlines a practical framework for the rigorous use of operando measurements in electrocatalysis. We highlight three recurring needs: careful implementation of complex methods to avoid overinterpretation; recognition that (subtle) differences in reactor architecture, hydrodynamics, and electrical boundary conditions can alter apparent kinetics and selectivity; and transparent reporting standards that enable meaningful cross-comparison without constraining measurement-specific cell innovation. Focusing on widely used techniques (including X-ray and vibrational spectroscopies, mass spectrometry, and electron microscopy), we discuss technique-specific pitfalls, cross-validation strategies, and recurring platform-agnostic considerations such as mass transport, current distribution, temporal-resolution mismatches, and catalyst evolution. This Perspective aims to strengthen the mechanistic inference and improve the reproducibility, comparability, and predictive value of operando electrocatalysis research.

X-ray absorption spectroscopy↗

DOE OSTI2025

Tracking Local pH Dynamics during Water Electrolysis via In-Line Continuous Flow Raman Spectroscopy

The performance of electrochemical devices, which play a critical role in decarbonization efforts, is often governed by proton-coupled electron transfer reactions at the electrode–electrolyte interface. These reactions are highly sensitive to the complex and dynamic microenvironment present at the electrode surface. However, characterizing this environment─particularly monitoring interfacial pH and its evolution under reaction conditions─remains challenging, necessitating the development of advanced analytical tools. Here, in this study, we introduce in-line continuous flow Raman spectroscopy (CFRS) as a spectroelectrochemical platform for quantifying interfacial pH swings generated during water-splitting. By monitoring phosphate ion speciation and controlling the hydrodynamics with a flow cell, we measure pH swings as a function of current density, flow rate, and distance from the electrode. Comparison with theoretical models reveals the impact of bulk pH, boundary layer thickness, and bubble dynamics at high current densities. Collectively, these findings establish CFRS as a platform for quantitatively investigating pH dynamics, offering critical insights for advancing electrochemical energy conversion technologies.

Marquez, Raul A. [Univ. of Texas, Austin, TX (Unit↗

DOE OSTI2025

Solvent-Free Melt-Processed Cathode Mitigates Li Anode Instability in Polymer-Based Solid-State Batteries

Solvent-free manufacturing of battery components is a promising alternative to traditional slurry processing for reducing the cost and environmental impact. In this work, we used twin-screw melt extrusion to fabricate a polymer-based high voltage composite cathode. The melt-processed cathode is dense (near zero porosity) and thick (65 μm) and has high active material loading (80 wt %). The active particles are distributed uniformly throughout the melt-processed cathode, unlike the traditional slurry-cast cathode, which exhibits inhomogeneous particle distribution. In the melt-processed cathode, polymer and carbon form separate phases, whereas in the slurry-cast cathode they blend into a single phase. Due to these structural differences, the melt-processed cathode shows smooth charge–discharge profiles, while the slurry-cast cathode shows noisy charging and soft-shorting behavior. In conclusion, this work highlights that twin-screw extrusion as a scalable, solvent-free manufacturing method is advantageous in producing uniform cathodes, which mitigates anode instability.

25 ENERGY STORAGE↗

DOE OSTI2025

Standardized Residue Numbering and Secondary Structure Nomenclature in the Class D β-Lactamases

Over 1370 class D β-lactamases are currently known, and they pose a serious threat to the effective treatment of many infectious diseases, particularly in some pathogenic bacteria where evolving carbapenemase activity has been reported. Detailed understanding of their molecular biology, enzymology, and structural biology are critically important, but the lack of a standardized residue numbering scheme and inconsistent secondary structure annotation has made comparative analyses sometimes difficult and cumbersome. Compounding this, in the post-AlphaFold world where we currently find ourselves, an extraordinary wealth of detailed structural information on these enzymes is literally at our fingertips; therefore it is vitally important that a standard numbering system is in place to facilitate the accurate and straightforward analysis of their structures. In conclusion, here we present a residue numbering and secondary structure scheme for the class D enzymes based on the sequence and structure of OXA-48 and apply it to test targets to demonstrate the ease with which it can be used.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

Promoting Reversible Anionic Redox in Sodium-Ion Cathodes by Doping and Phase Control

Important efforts are underway to harness anionic redox to obtain high-energy Na-ion cathodes. Previously, we identified disruptive dopants in Na–Mn–O that induced reversible oxygen redox. Here, we perform detailed mechanistic studies to understand why these dopants are effective. First, we confirm that no transition metals (TMs) are being oxidized─it is indeed oxygen redox. We also identify that reversible TM migration occurs in the P2 phase where reversible anionic redox occurs, while the migration is irreversible in the distorted P′2 phase. Structural control over the anionic redox is highly significant, but we further elucidate the role of the disruptive dopants. Localized oxygen holes are identified as the source of the reversible anionic redox, and these are deemed to remain stable due to the dopants minimizing the interactions between oxygens to prevent their dimerization. Furthermore, these important contributions to understanding anionic redox will help realize viable high-energy Na-ion batteries.

Impurities↗

DOE OSTI2025

Crystalline 1D Coordination Polymer Inhibitor Layer Leads to Vertical Sidewalls in Selectively Deposited ZnO on Nanoscale Patterns

Area-selective atomic layer deposition (AS-ALD) is a promising technique for the fabrication of next-generation nanoelectronics. There are two main challenges in AS-ALD: (1) achieving high selectivity of deposition on the growth regions, and (2) preventing mushrooming of the growth material onto the nongrowth regions and achieving well-defined interfaces. In this work, we use benzenethiol (BT) as an inhibitor in the selective deposition of ZnO on SiO 2 in the presence of copper with and without a native oxide (Cu/CuO x ). We observe that BT forms a monolayer on the Cu surface and a Cu-thiolate multilayer structure on CuO x . Using grazing incidence X-ray diffraction combined with simulations, we find that the multilayer structure is crystalline and composed of 1D coordination polymers of Cu-thiolate. Here, using ellipsometry and X-ray photoelectron spectroscopy, we show that the BT consumes the entirety of the CuO x during multilayer formation, allowing the multilayer thickness to be tuned by the thickness of the original oxide. Both the monolayer BT and the multilayer BT prove to be effective inhibitors of ZnO ALD, blocking nearly 500 ALD cycles, which is more than twice that achieved with other thiol inhibitors. Finally, we demonstrate that the multilayer structure can prevent mushrooming of the ALD material onto the nongrowth surface of nanoscale patterns, creating vertical sidewalls with well-defined material interfaces and providing excellent pattern transfer, even for a relatively thick deposited film. As such, these results demonstrate that BT is not only an effective inhibitor but also that its ability to form tunable multilayers makes it well-suited for highly precise nanopatterning applications.

Layers↗