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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Heterogeneous Integration of Flipped Oxide Heterostructure Membranes for Nanoelectronics

Freestanding complex oxide membranes enable the release and transfer of epitaxial films, offering new design freedoms for next‐generation electronics. While the LaAlO 3 /SrTiO 3 (LAO/STO) heterostructure exhibits remarkable tunable conductivity at its interface, the active interface remains buried beneath the substrate, limiting access to this functionality. Here, we demonstrate how the LAO/STO heterostructure, in membrane form, can be flipped and precisely positioned on silicon and other platforms using polymer‐free micromanipulation. The transferred membranes preserve atomically smooth surfaces, high crystallinity, and key electronic properties. Through the 44‐nm insulating STO layer, ultra‐low‐voltage electron‐beam lithography (ULV‐EBL) writes conductive nanostructures at the now‐accessible STO/LAO interface, offering the potential to function as programmable local gates that modulate charge carriers in the underlying silicon. The platform establishes a general strategy for integrating complex oxide heterostructures with semiconductors, quantum materials, and flexible substrates, enabling new architectures for reprogrammable nanoelectronic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2026

A Vibrational Probe of Electrical Doping in N2200 and Fermi-Level Alignment at Polymer Cathode/Metal Cocatalyst/Electrolyte Junctions

Hybrid (photo)­cathodes consisting of conjugated polymer and hydrogen evolution reaction (HER) cocatalysts are an emerging platform for low-cost solar fuel generation. Poly­{[N,N′-bis­(2-octyldodecyl)-naphthalene-1,4,5,8-bis­(dicarboximide)-2,6-diyl]-alt-5,5′-(2,2′-bithiophene)}, known as P­(NDI2OD-T2) or N2200, is a promising electron accepting material for bulk heterojunction photocathodes. Unlike inorganic (photo)­electrodes, much less is known about the energetic alignment of conjugated polymer electrode/metal/electrolyte junctions. Here, in this work, we investigate the electrical doping behavior in an N2200 cathode and its Fermi-level alignment with gold nanoparticles, which is used here as a model for the hydrogen evolution metal cocatalyst. Through UV/visible, Raman, and attenuated total-reflectance infrared spectroelectrochemistry, we observe the impact of electrical doping on the vibrational frequencies of neutral, anion, and dianion species in N2200, which suggests that electron density changes within the corresponding naphthalene-diimide (NDI) units. Upon one-electron reduction, the $C=O$ stretching frequency of the NDI anion unit (polaron) shows a red shift by ∼ 68 cm –1 . Additionally, the $C=O$ stretching frequency of neutral units in the doped N2200 shows a minor red shift of ∼ 5 cm –1 , suggesting charge transfer from neighboring polaron units. Surface-enhanced Raman spectroscopy measurements of a gold nanoparticle-functionalized N2200 electrode revealed that the Au Fermi level only shifts with that of N2200 upon polaron formation; thus, the formal potential of polymer polaron formation determines the behavior of the catalyst Fermi level, which we posit will modulate reaction capability. This mechanistic study provides a new approach for understanding the nanometer-scale energetics at the conjugated polymer/cocatalyst junction and provides critical insights for the future design of HER (photo)­cathodes.

charge transfer↗
DOE OSTI2024

Switching of electrochemical selectivity due to plasmonic field-induced dissociation

Electrochemical reactivity is known to be dictated by the structure and composition of the electrocatalyst–electrolyte interface. Here, we show that optically generated electric fields at this interface can influence electrochemical reactivity insofar as to completely switch reaction selectivity. We study an electrocatalyst composed of gold–copper alloy nanoparticles known to be active toward the reduction of CO 2 to CO. However, under the action of highly localized electric fields generated by plasmonic excitation of the gold–copper alloy nanoparticles, water splitting becomes favored at the expense of CO 2 reduction. Real-time time-dependent density functional tight binding calculations indicate that optically generated electric fields promote transient-hole-transfer-driven dissociation of the O─H bond of water preferentially over transient-electron-driven dissociation of the C─O bond of CO 2 . These results highlight the potential of optically generated electric fields for modulating pathways, switching reactivity on/off, and even directing outcomes.

Alcorn, Francis M.↗
DOE OSTI2026

pH-Dependent Vibrational Dynamics Drives Excited-State Quenching in the Phycobiliprotein Complex PC645

Phycocyanin 645 (PC645) is a closed-form lightharvesting complex found in the lumen of the photosynthetic membrane of cryptophyte algae. These peripheral antenna complexes contain bilin chromophores that absorb sunlight and transfer excitation energy to the core antenna complexes embedded in the thylakoid membrane. The location of cryptophyte antenna complex on the luminal side of the membrane is unusual. During photosynthetic activity, the pH of the lumen drops, by up to two pH units. There is little known about how this pH-change affects the light-harvesting complexes. In this study, we report multiscale simulations using a computationally efficient density functional tight-binding framework to investigate the spectroscopy and excitation energy transfer in the PC645 complex. Complementary experiments were conducted using both steady-state and time-resolved spectroscopic measurements at low, neutral, and high pH values. Our study shows that (de)protonation of specific bilin pigments, namely, the mesobiliverdins (MBVs), modulates the excitation energies, excitonic couplings, and spectral densities. These changes cause excitation transfer rates to increase by up to a factor of two to three, leading to pH-dependent energy transfer pathways in the complex. Using this model, we calculated the pH-dependent fluorescence quantum yield of the system, obtaining quantitative agreement with the experimental results. These computational simulations, supported by experiments, identify MBVs as a more prominent excitation sink than previously realized, and that this role is tuned by pH.

Maity, Sayan [Constructor Univ., Bremen (Germany);↗
DOE OSTI2025

Refining NEAMS MARVEL Reactor Model Accuracy

This report outlines the progress of Idaho National Laboratory (INL) in improving the fidelity of the multiphysics model of the Microreactor Applications Research Validation and Evaluation (MARVEL) reactor developed in FY24. The multiphysics model firstly developed in FY24 leverages three single-physics models coupled via the MOOSE’s MultiApps and Transfer systems. The first single-physics model, that functions as the driver application, leverages Griffin to model the neutron transport in the core through the discontinuous finite element (DFEM) discrete ordinates solver (SN). The second single-physics model uses BISON to compute the solid temperature in the reactor. Finally, the System Analysis Module (SAM) was used to model the flow of the sodium-potassium eutectic in the primary loop. In this report we detail the following improvement and enhancements: • An updated mesh leveraging the latest feature in the reactor module (see Section 3.1.).

42 - ENGINEERING↗
DOE OSTI2025

The role of Tyr34 in proton coupled electron transfer and product inhibition of manganese superoxide dismutase

Human manganese superoxide dismutase (MnSOD) plays a crucial role in controlling levels of reactive oxygen species (ROS) by converting superoxide (O$^{•–}_{2}$) to molecular oxygen (O 2 ) and hydrogen peroxide (H 2 O 2 ) with proton-coupled electron transfers (PCETs). A key catalytic residue, Tyr34, determines the activity of human MnSOD and also becomes post-translationally inactivated by nitration in various diseases associated with mitochondrial dysfunction. Tyr34 has an unusual pK a due to its proximity to the Mn metal and undergoes cyclic deprotonation and protonation events to promote the electron transfers of MnSOD. Neutron diffraction, X-ray spectroscopy, and quantum chemistry calculations in oxidized, reduced and product inhibited enzymatic states shed light on the role of Tyr34 in MnSOD catalysis. The data identify the contributions of Tyr34 in MnSOD activity that support mitochondrial function and give a thorough characterization of how a single tyrosine modulates PCET catalysis. Product inhibition occurs by an associative displacement mechanism.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Late Metal Sandwich Catalysts for Olefin Polymerization

Polyolefins are by far the most ubiquitous industrially produced polymers and are primarily produced by early transition metal catalysts. These catalysts are not functional group tolerant, and copolymerization of ethylene and polar vinyl monomers is quite challenging. Furthermore, early metal catalysts convert ethylene to linear polyethylene, and introduction of branches requires addition of comonomers. In this Account, we describe our efforts in designing and implementing new Pd(II) and Ni(II) olefin polymerization catalysts based on mechanistic understanding of the chain growth process. Here, the original hindered nickel- and palladium-aryl-substituted diimine complexes were discovered in 1995. The key to the success of these now “classic” systems in generating high polymers rather than dimers or oligomers was realizing that incorporation of ortho-disubstituted aryl groups partially blocks the axial sites of the metal and thus retards the rate of chain transfer relative to propagation. Two key features of these late metal catalysts distinguish them from early metal complexes. First, they tolerate certain functional groups, which allows copolymerization of olefins with polar comonomers. Second, they can form a branched polymer from ethylene without the need to add α-olefin comonomers. Importantly, for nickel catalysts, branching levels can be modulated by changing reaction conditions, such as temperature and monomer pressure.

Catalysts↗
DOE OSTI2025

Breaking the passivation barrier via d-p orbital optimization for stable hydrogen production and sulfion upgrading

The development of energy-efficient hydrogen production technologies represents a critical pathway toward achieving global carbon neutrality objectives. This work provides fundamental insights into overcoming catalyst passivation challenges in sulfide oxidation reaction (SOR)-coupled hydrogen evolution reaction (HER) systems through precise orbital hybridization engineering. Our theoretical simulations reveal that sulfur-passivated ruthenium surfaces can effectively modulate d-p orbital hybridization, significantly reduce d-electron activity while stabilizing long-chain S 8 species and decreasing intermediate adsorption energies. Furthermore, metal carbides/ruthenium heterostructure (MC/Ru, M = V, Mo, W) was designed to achieve simultaneous optimization of both HER (∆G H* = −0.11 eV) and SOR (∆G RDS = 1.51 eV) via work-function-mediated interfacial electron transfer, which effectively tailors surface electronic states. Guided by theoretical predictions, we successfully synthesized a series of metal carbides/ruthenium/nitrogen-doped carbon catalysts based on a solid-phase reaction and designated as MC/Ru@NC (M = V, Mo, W). The optimized VC/Ru@NC catalyst exhibits exceptional performance in a membrane-free two-electrode system, achieving an ultralow cell voltage of 0.76 V at 200 mA cm −2 with outstanding stability over 1600 h, while maintaining 97.5 % Faradaic efficiency for hydrogen production and 73.8 % sulfur recovery efficiency.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Concept Study of Robotic Camera-Based Foreign Object Detection for EV Wireless Charging

Wireless charging of an electric vehicle (EV) is an emerging charging technology promising convenient, autonomous, and highly efficient EV charging without requiring heavy gauge cables. However, due to the strong electromagnetic field created by this process that surrounds the wireless charger, the presence of foreign objects can detrimentally interact with it, thus affecting wireless power transfer (WPT) performance or leading to harmful and unwanted safety risks. This paper presents the results for a concept study on a robotic camera-based foreign object detection (FOD) system, as a supplement to the industry-existing overlapped FOD coil array method, for EV wireless charging. A Raspberry PI 4 control board and compatible Raspberry PI Camera Module 2 are used to implement camera-based object detection. The FOD program was developed using a state-of-the-art deep learning object detection model with the OpenCV and Pytorch library and is compatible with camera module hardware. A dry-run test with Raspberry PI and a camera module was conducted and the preliminary FOD function was verified. The feasibility assessment is also validated by comparing the performance of five existing state-of-the-art deep learning object detection models for vehicles, animals, persons, and metals subsets, respectively. Satisfactory performance on the benchmark datasets is observed by the tests, but further improvements are needed in future work when detecting small-sized metallic objects. A programable robotic car is also under development as ongoing work for carrying the Raspberry PI and camera module while moving for the maintenance process.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

Bidentate Lewis Base Ligand-Mediated Surface Stabilization and Modulation of the Electronic Structure of CsPbBr 3 Perovskite Nanocrystals

The desorption of conventional ligands from the surface of halide perovskite nanocrystals (NCs) often causes their structural instability and the deterioration of the optoelectronic properties. To address this challenge, we present an approach of using a bidentate Lewis base ligand, namely, 1,4-bis(diphenylphosphino)butane (DBPP), for the synthesis of CsPbBr 3 NCs. The phosphine group of DBPP has a strong interaction with PbBr 2 precursor, forming a highly crystalline intermediate complex during the reaction. In the presence of oleic acid, the uncoordinated phosphine group of DBPP is converted into the phosphonium cation, which strongly binds with the surface bromide of the formed CsPbBr 3 NCs through hydrogen bonding. Density functional theory calculations suggest that DBPP can strongly bind to the undercoordinated lead and surface bromide ions of CsPbBr 3 NCs through its unprotonated and protonated phosphine groups, respectively. The robust binding of DBPP with the surface of perovskite NCs helps to preserve their structural integrity under various environmental stresses. Moreover, the electron density and energy levels are regulated in DBPP-capped CsPbBr 3 NCs via the efficient transfer of electrons from the ligands to the NCs, resulting in their improved photocatalytic CO 2 reduction performance. Furthermore, our study highlights the potential of using bidentate ligands to stabilize the surface of perovskite NCs and modulate their optical and electronic properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Fundamental Interactions of Bimetallic Cu x Pd y ( x + y = 4) Clusters Supported on the α-WC(0001) Surface and Their Performance for CO 2 Adsorption and Dissociation

The tungsten carbide α-WC(0001) surface, an active system for the activation of H 2 and important hydrogenation processes involving unsaturated hydrocarbons, can serve as a support of bimetallic clusters to produce materials with unique catalytic properties, opening routes for a wide range of technical applications. In particular, Cu x Pd y clusters are of particular interest because they combine metals with different properties. A stochastic method was applied to obtain the geometry of Cu x Pd y (x + y = 4) bare clusters, evaluating thousands of possibilities to obtain stable structures, yielding one isomer for Cu 4 , Cu 2 Pd 2 , Cu 1 Pd 3 , and Pd 4 and two isomers for Cu 3 Pd 1 . These clusters were supported on C and W terminations of the tungsten carbide (0001) surface, exploring all of the binding possibilities. The adsorption energies on the C and W terminations are in the ranges from −2.51 to −3.02 eV and from −2.26 to −3.30 eV, respectively. The strongest and weakest binding was seen for monometallic Cu 4 and Pd 4 clusters on both C and W terminations, while the Cu-Pd bimetallics have intermediate adsorption energies but lack a clear trend in terms of composition. The location of Cu x Pd y clusters over the (0001) surface induces a decrease in the work function relative to the pristine surface, while the cluster-surface Bader charge transfer and variations in the partial density of states point to changes in the electronic structure of the carbide atoms upon binding of the metallic clusters. The d-band center of the Cu x Pd y deposited on WC(0001) indicates an intermediate reactivity among Cu(111) and Pd(111) surfaces, modulating the reactivity with small numbers of Cu and Pd atoms, i.e., atom economy in catalyst design. The likelihood of existence of the most stable Cu x Pd y (x + y = 4) clusters in the temperature range of 298-400 K is 100%. The composite Cu x Pd y /α-WC(0001) (x + y = 4), is a nontrivial system since 22 isomers are needed to completely describe its structural properties. Among the isomers, seven structures are necessary to represent Cu 3 Pd 1 /α-WC(0001), five for Pd 4 /α-WC(0001), two for Cu 4 /α-WC(0001), and four for Cu 2 Pd 2 /α-WC(0001) and Cu 1 Pd 3 /α-WC(0001). The large number of cluster isomers supported on the tungsten carbide surface opens the door for several applications in the heterogeneous catalysis of the Cu x Pd y /α-WC(0001) composite, with the possibility of modulating the geometric, electronic, and chemical properties according to a desired application. Test studies for the adsorption of CO 2 indicate that the Cu x Pd y /α-WC(0001) composites are highly active for the adsorption and decomposition of the molecule, with bimetallic and admetal-carbide interactions playing a key role in the binding performance. In conclusion, this high activity indicates that these systems should be useful as catalysts for the conversion of CO 2 to oxygenates or light alkanes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Kelvin probe force microscopy under ambient conditions

Kelvin probe force microscopy (KPFM) is a technique derived from atomic force microscopy that provides maps of surface potential or work function differences across material systems, with nanometre-scale resolution. KPFM is a useful tool for investigating electrical phenomena such as dipole orientation, interfacial charge transfer, charge accumulation, band bending and doping levels. This Primer aims to provide an overview of typical ambient-condition KPFM measurements, covering their underlying principles, experimental implementations and wide-ranging applications. Key KPFM variants, including amplitude and frequency modulation, heterodyne detection schemes and innovative open loop and pulsed force techniques, are discussed, with practical guidance on optimizing signal acquisition and reducing errors. Specialized approaches, such as time-resolved KPFM and multimodal KPFM, are discussed for their ability to capture dynamic charge processes and chemical information, respectively. Here, we highlight recent advances in KPFM applications, spanning metal alloys, soft matter, ferroelectrics, photovoltaics and 2D materials, showcasing its versatility across research domains. By addressing current limitations and identifying future opportunities, this Primer underscores the transformative potential of KPFM in advancing the understanding of nanoscale electrical phenomena.

Zahmatkeshsaredorahi, Amirhossein [Lehigh Univ., B↗
DOE OSTI2026

Flow dynamics and heat transfer in simplified battery energy storage systems with heated battery modules

Large-scale energy storage systems (ESSs) composed of batteries show promise in addressing current energy challenges, but dissipation of generated heat is important. Here, this paper focuses on buoyant convective flows in simplified ESS battery racks. Natural convection is not generally the primary cooling strategy but can be important in abnormal scenarios where there is module overheat or potentially thermal runaway. We use computational fluid dynamics to investigate the flow dynamics and heat transfer mechanisms in a simplified parameterized rack design. Despite its simplicity, this configuration produces many of the relevant features expected in real ESSs without details of module geometry or hardware, allowing broad conclusions independent of manufacture-specific designs. We start by providing visualizations of the flowfield and measurements of entrainment, heat flux, and pressure. To characterize the dependence on the system parameters, we develop an integral-scale analysis of the average temperature equation to highlight the dominant source terms. We use results from this analysis to derive a steady network model composed of simple algebraic expressions to provide first-order predictions of entrainment through the rack. The network model leads to a linear scaling of the Reynolds number based on convective mass flux with respect to the Grashof number based on the heat source. We deduce empirical relationships that relate the heat exchanged between modules using a surface-averaged Nusselt number as a function of the local Reynolds and Rayleigh numbers. Lastly, we investigate how space between the modules and rack in the spanwise direction creates flow bypass, resulting in different flow pathways.

Battery thermal management↗
DOE OSTI2025

Characterization of Impedance and Stability for Doubly-Fed Induction Generator Based on Voltage-Modulated Direct Power Control

Voltage-modulated direct power control (VM-DPC) applied to the doubly-fed induction generator (DFIG) offers superior steady-state and transient performance but remains underexplored for suppressing wideband oscillations. Here, this article proposes a comprehensive impedance for the VM-DPC-based DFIG, analyzing its impedance characteristics and stability mechanisms compared with the DFIG based on vector-oriented control (VOC). The unified power transfer function is defined for DFIGs employing VM-DPC or VOC to ensure consistent comparison benchmarks. The comprehensive impedance of VM-DPC-based DFIG, incorporating mechanical and grid-side converter (GSC) dynamics, is derived using complex vector modeling in the αβ -frame. Furthermore, the influence of VM-DPC parameters and grid strength on the stability of grid-connected DFIG systems is assessed through eigenvalue trajectory analysis. Impedance analysis reveals the significant contributions of mechanical and GSC dynamics to DFIG impedance, as well as the narrower frequency range of negative resistance in the VM-DPC-based DFIG compared to the VOC-based DFIG. Stability analysis identifies the VM-DPC parameters of the rotor-side converter as dominant factors affecting system stability and confirms that the VM-DPC-based DFIG achieves better stability under weak grid conditions than its VOC-based counterpart. These findings are validated through simulations and experiments.

42 ENGINEERING↗
DOE OSTI2024

Modeling and Scaling up of Membrane Modules Leveraging Dimensional Analysis

In the current analysis, we study the separation performance using membrane modules through dimensional analysis (DA). We formulate the main process equations to identify relevant dimensionless numbers inherent in the physics. In particular, we identify that the critical step in the separation process is mass transfer through the selective layer. Remarkably, the dimensionless feed flow (DFfeed) emerges as a crucial factor in describing this process. Not only does DFfeed directly appear in the governing equations, but it also holds a physical significance associated with the time scales for the mass transfer across the feed side and through the selective layer. Regarding the output performance variables, we consider the recovery, stage cut, productivity and purity. In this context, we profit from experimental data and CFD simulations to evaluate the separation performance of the modules when varying the input flowrate, the scale of the module, and the CO2 permeance. These datasets enable us to establish correlations between performance metrics and the dimensionless feed flow. Using simple power functions of DFfeed, we obtain R2 coefficients exceeding 0.99, indicating the accuracy of the correlations built in the present work. In the future, we wish to use DA to understand key transport mechanisms, predict and control module performance, and challenge the universality of these findings by testing various gas separations across different membrane modules beyond our case study.

Pedrozo, Hector A.↗
DOE OSTI2024

Adjusting the Energy Profile for CH–O Interactions Leads to Improved Stability of RNA Stem-Loop Structures in MD Simulations

The role of ribonucleic acid (RNA) in biology continues to grow, but insight into important aspects of RNA behavior is lacking, such as dynamic structural ensembles in different environments, how flexibility is coupled to function, and how function might be modulated by small molecule binding. In the case of proteins, much progress in these areas has been made by complementing experiments with atomistic simulations, but RNA simulation methods and force fields are less mature. It remains challenging to generate stable RNA simulations, even for small systems where well-defined, thermostable structures have been established by experiments. Further many different aspects of RNA energetics have been adjusted in force fields, seeking improvements that are transferable across a variety of RNA structural motifs. In this work, the role of weak CH···O interactions is explored, which are ubiquitous in RNA structure but have received less attention in RNA force field development. By comparing data extracted from high-resolution RNA crystal structures to energy profiles from quantum mechanics and force field calculations, it is shown that CH···O interactions are overly repulsive in the widely used Amber RNA force fields. A simple, targeted adjustment of CH···O repulsion that leaves the remainder of the force field unchanged was developed. Then, the standard and modified force fields were tested using molecular dynamics (MD) simulations with explicit water and salt, amassing over 300 μs of data for multiple RNA systems containing important features such as the presence of loops, base stacking interactions as well as canonical and noncanonical base pairing. In this work and others, standard force fields lead to reproducible unfolding of the NMR-based structures. Including a targeted CH···O adjustment in an otherwise identical protocol dramatically improves the outcome, leading to stable simulations for all RNA systems tested.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Local Structural Coherence and Interfacial Charge Transfer in Cu 2 ⁢S/Mo⁢S 2 Heterostructure

Precise control over electronic coupling at nanoscale interfaces is critical for designing materials with tunable charge-transfer behavior and catalytic function. Heterostructures with locally coherent interfaces provide a platform for interrogating interfacial charge redistribution in coupled material systems. Here, we report Cu 2 ⁢S/Mo⁢S 2 heterostructures exhibiting nanoscale crystallographic alignment, which are synthesized through a rapid thermal transformation pathway. We employed electrochemical reduction reactions to probe interfacial charge transfer, revealing shifts in product distribution attributable to modified interfacial energetics, even in the absence of optimized catalytic performance. The observed formate Faradaic efficiency suggests that interfacial electronic modulation in the heterostructure shifts product selectivity towards formate, highlighting how interface-driven electronic modulation can direct reaction pathways and influence product selectivity. Optimizing catalyst loading, architecture, and reactor configuration will be critical for future improvement. Structural and compositional integrity were confirmed through powder x-ray diffraction, x-ray photoelectron spectroscopy, and high-resolution transmission electron microscopy. Electron transfer between Cu 2 ⁢S and Mo⁢S 2 domains was further evaluated by electrochemical impedance spectroscopy, while selected-area electron diffraction revealed local crystallographic alignment consistent with a local epitaxial relationship at the Cu 2 S/Mo⁢S 2 heterointerface. To illustrate the broader applicability of this approach, a Zn⁢S/Mo⁢S 2 heterostructure was also synthesized using the same microwave strategy, confirming the generalizability of interfacial engineering principles across metal sulfide-Mo⁢S 2 systems. Collectively, these findings demonstrate that controlled local epitaxial alignment serves as an effective design principle for tuning interfacial energetics and catalytic reactivity in complex heterostructure materials.

carbon capture & utilization↗
DOE OSTI2026

Environmental Contributions to Proton Sharing in Protein Low-Barrier Hydrogen Bonds

Hydrogen bonds (H-bonds) are central to biomolecular structure and dynamics. Although H-bonds are typically characterized by well-defined proton positions, proton delocalization has been proposed to play a role in facilitating enzyme catalysis and allostery in some systems. Experimentally locating protons is difficult, hampering the study of proton mobility in H-bonds. We used neutron crystallography, atomic resolution X-ray bond length analysis, and large quantum mechanics/molecular mechanics-Born–Oppenheimer molecular dynamics (QM/MM-BOMD) simulations to comprehensively characterize the shared proton/deuteron in a Glu–Asp low-barrier hydrogen bond (LBHB) in the bacterial protein YajL that is a conventional H-bond in the homologous disease-associated human protein DJ-1. X-ray bond length analysis of protiated and perdeuterated DJ-1 and YajL shows no significant effect of deuteron substitution on these carboxylic acid-carboxylate H-bonds but does reveal an effect at the active site glutamic acid near a cysteine thiolate. Residues in an H-bonded network that might favor LBHB formation in YajL were interrogated by the mutation of homologous residues in DJ-1. A distal DJ-1 substitution increases proton delocalization in the Glu–Asp H-bond, demonstrating that mutations within extended H-bond networks can modulate proton transfer barriers in carboxylic acid-carboxylate H-bonds. In addition, proton mobility in the H-bond is correlated with dimer-spanning motions in the QM/MM-BOMD simulations of YajL and DJ-1. Our results show that proton delocalization can be tuned using combined bioinformatic, structural, and computational information, opening the possibility of using engineered proton delocalization as a probe of H-bonding environments and as a tool to test hypotheses about LBHB function.

Lin, Jiusheng [University of Nebraska, Lincoln, NE↗