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At least 559 records · Page 31

Evolutionary and functional relationships between plant and microbial C 1 metabolism in terrestrial ecosystems

One-carbon (C 1 ) metabolism, centered on the universal methyl donor S-adenosyl methionine (SAM), plays critical roles in biosynthesis, redox regulation, and stress responses across plants and microbes. A recently proposed photosynthetic C 1 pathway links SAM methyl groups directly to RuBisCO-mediated CO 2 assimilation and integrates with nitrogen and sulfur metabolism. Light-dependent SAM synthesis may regulate the methylation of biopolymers and specialized metabolites and help mitigate photorespiratory stress under elevated temperature and drought. Phylogenetic analysis of two core enzymes suggests evolutionary continuity from methylotrophic microbes to land plants, supporting microbial origins via endosymbiotic gene transfer. Beyond intracellular roles, C 1 metabolism drives biosphere–atmosphere exchange via gases such as methane, methanol, formic acid, and formaldehyde, and numerous specialized volatiles synthesized through SAM methylation. S-methylmethionine, a mobile C 1 metabolite, may mediate phloem transport of reduced sulfur, nitrogen, and methyl groups, linking above- and belowground C 1 cycling in plants. Advances in real-time gas sensing now allow the high-frequency quantification of C 1 fluxes from leaves, stems, and soils, highlighting C 1 metabolism as a critical and underrecognized component of terrestrial carbon and nutrient cycling. Given its microbial ancestry and the production of diverse volatile biosignatures, C 1 metabolism may also offer unique insights into life's origins and biosignature detection on exoplanets.

54 ENVIRONMENTAL SCIENCES↗

Demonstration and Evaluation of Explainable and Trustworthy Predictive Technology for Condition-based Maintenance

The domestic nuclear power plant (NPP) fleet has historically relied on labor-intensive and time-consuming predictive maintenance (PdM) programs, thus driving up operation and maintenance (O&M) costs to achieve high-capacity factors. Artificial intelligence (AI) and machine-learning (ML) can help simplify complex problems such as diagnosing equipment degradation to enable more effective decision-making efforts. The benefits of AI will be felt through more efficient plant O&M, improved work processes, and better integration of people and technology. Together, these benefits hold the promise to make nuclear power more sustainable by reducing O&M costs while improving employee engagement. While AI and ML technologies hold significant promise for the nuclear industry, there are challenges or barriers to their adoption. Explainability and trustworthiness of AI are two salient challenges that need to be addressed for wider deployment of these technologies in NPPs. This research focuses specifically on addressing the explainability and trustworthiness of AI technologies to advance the human, technical, and organization (HTO) readiness levels in adopting a risk-informed PdM strategy at commercial NPPs. In addition, this approach can be adapted to enhance the acceptability of AI in other nuclear applications with a few application-specific modifications. The technical approach ensuring wider adoption of AI technologies was developed by Idaho National Laboratory (INL)—in collaboration with Public Service Enterprise Group (PSEG), Nuclear, LLC—by utilizing the circulating water system (CWS) at two PSEG-owned plant sites for demonstration. Focused user studies were performed in collaboration with subject matter experts (SMEs) from PSEG and other nuclear domains to enhance human and organization readiness by building trust in AI-informed technologies. VIsualization for PrEdictive maintenance Recommendation (VIPER)—a Battelle Energy Alliance, LLC, copyrighted software—was developed and expanded to provide a user-centric visualization by incorporating inputs from the collaborating utility, human factors engineering guidelines, and data analysts. The VIPER software enables users, who may be unfamiliar with ML in general, to be interactively engaged by asking technical questions about PdM, work orders, diagnosis results and their confidence levels, the kind of data being used, and the types of ML algorithms employed. This interactive engagement enhances explainability and builds trust. One of the enabling accomplishments was the integration of large language models (LLMs), both text-based and vision-based, in the VIPER software.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Pushing the efficiency limit of low-cost, industrially relevant Si solar cells to > 22.5% by advancing cell structures and technology innovations (Final Report)

The overall objective of this program is to achieve ~23% bifacial n-type cell efficiencies by developing and implementing optimized homogeneous or selective boron (B) emitter on front and tunnel oxide passivated contact (TOPCon) on rear side, in combination with advanced fine-line screen-printing metallization with floating busbars. During this research project, first we developed a technology roadmap to drive the 21% n-PERT cell efficiency from 21% to 23% by transforming the cell design to n-TOPCon and establishing the requirements for each layer, including B emitter, rear n-TOPCon, n-base Si and screen-printed contacts. Next, consistent with our roadmap, we developed advanced homogeneous implanted B emitter (150-180 Ω/⌫) passivated with ALD Al 2 O 3 layer capped with PECVD SiN x /SiO x double-layer antireflection coating This gave a very low recombination current density of 10-15 fA/cm 2 prior to metallization. In addition, we demonstrated metallized recombination current density of ~31 fA/cm 2 for this advanced homogeneous B emitter with industrial screen-printed, fire-through contacts with 40 μm wide grid lines, floating busbars and implementation of an advanced Ag-Al paste which resulted in local or reduced area metal-Si contact under the grid lines with virtually no emitter surface etching. This paste reduced the full area metallized J oe,metal from >1100 fA/cm 2 to ~700 fA/cm 2 . We also developed novel processes for the formation of p + /p ++ selective B emitter by a) single B diffusion with selective etch back and b) two-steps diffusion with implanted B in field region and APCVD B diffusion under the metal grid. We achieved very low un-metallized recombination current density (J 0 ) of ~18 fA/cm 2 for the selective p ++ p + emitters (30/150 Ω/⌫) and metallized J 0 of ~28 fA/cm 2 with ~3% screen-printed metal contact to p ++ regions. Next, we developed the technology for n-TOPCon by growing phosphorus-doped LPCVD and PECVD poly-Si on top of ~ 15Å chemically grown (NAO) tunnel oxide. After an optimized anneal at 875 °C for 30 min, passivated n-TOPCon have unmetallized J 0 of ~ 5 fA/cm 2 which went down further to ~ 1 fA/cm 2 after a 700 Å SiN x capping layer and simulated contact firing cycle at 770 °C. After screen-printed fire-through metallization on this n-TOPCon with ~13% metal coverage, metallized J 0 value increased to only ~5 fA/cm 2 which is among the lowest reported value to the best of our knowledge for screen-printed metallization. Finally, we integrated all the above technology innovations and enhancements and demonstrated low-cost manufacturable screen-printed n-TOPCon bifacial Si solar cell with ~23% efficiencies. Based on the experimental and theoretical understanding developed in this project, we have developed a new technology roadmap that shows that implementation of busbarless contacts, 10-20 ms bulk lifetime Si, and selective B emitter or selective TOPCon on the front can drive ~23% efficient cells achieved in this research to ~25% at low-cost.

14 SOLAR ENERGY↗

Probing entanglement in a 2D hard-core Bose–Hubbard lattice

Entanglement and its propagation are central to understanding many physical properties of quantum systems. Notably, within closed quantum many-body systems, entanglement is believed to yield emergent thermodynamic behaviour. However, a universal understanding remains challenging owing to the non-integrability and computational intractability of most large-scale quantum systems. Quantum hardware platforms provide a means to study the formation and scaling of entanglement in interacting many-body systems. Here we use a controllable 4 × 4 array of superconducting qubits to emulate a 2D hard-core Bose–Hubbard (HCBH) lattice. We generate superposition states by simultaneously driving all lattice sites and extract correlation lengths and entanglement entropy across its many-body energy spectrum. We observe volume-law entanglement scaling for states at the centre of the spectrum and a crossover to the onset of area-law scaling near its edges.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Improving the secretion of designed protein assemblies through negative design of cryptic transmembrane domains

Computationally designed protein nanoparticles have recently emerged as a promising platform for the development of new vaccines and biologics. For many applications, secretion of designed nanoparticles from eukaryotic cells would be advantageous, but in practice, they often secrete poorly. Here we show that designed hydrophobic interfaces that drive nanoparticle assembly are often predicted to form cryptic transmembrane domains, suggesting that interaction with the membrane insertion machinery could limit efficient secretion. We develop a general computational protocol, the Degreaser, to design away cryptic transmembrane domains without sacrificing protein stability. The retroactive application of the Degreaser to previously designed nanoparticle components and nanoparticles considerably improves secretion, and modular integration of the Degreaser into design pipelines results in new nanoparticles that secrete as robustly as naturally occurring protein assemblies. Both the Degreaser protocol and the nanoparticles we describe may be broadly useful in biotechnological applications.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

2021 Annual Progress Report: Vertical GaN Device Development

This project is part of a multi-lab consortium that leverages U.S. research expertise and facilities at national labs and universities to significantly advance electric drive power density and reliability, while simultaneously reducing cost. The final objective of the consortium is to develop a 100 kW traction drive system that achieves 33 kW/L, has an operational life of 300,000 miles, and a cost of less than 6 dollars/kW. One element of the system is a 100 kW inverter with a power density of 100 kW/L and a cost of 2.7 dollars/kW. New materials such as wide-bandgap semiconductors, soft magnetic materials, and ceramic dielectrics, integrated using multi-objective co-optimization design techniques, will be utilized to achieve these program goals. This project focuses on a subset of the power electronics work within the consortium, specifically the design, fabrication, and evaluation of vertical GaN power devices suitable for automotive applications.

33 ADVANCED PROPULSION SYSTEMS↗

Interactions between molecular-scale processes and hyporheic exchange for understanding Fe-S-C cycling in riparian wetlands (Final Report)

Wetlands represent some of the most productive ecosystems on the planet and critically influence global environmental health. Specifically, wetlands promote water quality by transforming nutrients and organic compounds and sequestering metals and contaminants. Riparian wetland hyporheic zones, where toxic surface water and anoxic groundwater mix, exhibit dynamic conditions that drive steep redox gradients and promote hotspots of diverse and fluctuating microbial activity. Changes in climate, water quality, and water quantity can disturb hydrologic flow and biogeochemical processing in these environments. Understanding how sulfate loading, impacted by hydrologic flux and anthropogenic inputs, influences iron and carbon cycling in wetlands will be crucial for predicting water quality issues driven by iron mineral precipitation and sorption, such as the release of heavy metals and other toxic elements. We used a fully integrated multi-scale and multi-method approach to develop a mechanistic understanding of how hydrologic flow influences coupled iron and sulfur cycles in riparian wetlands. This entailed hydrological, geochemical, and microbial observations at two locations: an anthropogenic sulfate-impacted riparian wetland in northern Minnesota, and a low-sulfate Fe-rich riparian wetland in Tims Branch at the Savannah River Site (SRS). These sites were characterized by hydrologically dynamic conditions where the stream and wetland systems oscillated between gaining (upward flow) and losing (downward flow) conditions that recharged the system occasionally with oxidants that fueled a variety of biogeochemical reactions. Aqueous geochemical measurements of surface water, groundwater, and porewater samples were made alongside solid-phase geochemical analyses of sediment gravity cores. Bulk X-ray absorption spectroscopy at the Advanced Photon Source (APS; Argonne) interrogated the speciation and distribution of Fe and S mineral phases of the sediments. Interestingly, it was discovered that, despite strongly reducing conditions, Fe(III) compounds and a variety of intermediate valence S compounds were stable in the subsurface. Indeed, compounds like thiosulfate, S(0), and intermediate valence organosulfur compounds were more prevalent than FeS and pyrite. The composition of the sediments did change with changes in hydrologic flow, showing their reactivity in changing redox conditions. The abundance of these intermediate S compounds was likely formed as a result of anaerobic oxidation by aqueous and solid-phase Fe(III) compounds, fueling a cryptic S cycle that is driving the breakdown of organic matter in the hyporheic zone. Microbiome surveys showed a core community that seemed stable across the landscape, but changed with increasing depth into the sediment. The community composition did not seem to change dramatically with changes in season or hydrologic flow, except for some organisms that have the potential to contribute to S cycling. More work is needed to confirm their functional activity. These fine process-scale analyses were placed within a dynamic field context using physical flow parameters from surface water and groundwater level measurements. These data helped shed light on sulfur-driven biogeochemical processes in hydrologically dynamic riparian wetlands, addressing a gap in our understanding about the impacts of pollution and other anthropogenic changes on ecologically sensitive environments.

54 ENVIRONMENTAL SCIENCES↗

Multidimensional quantitative phenotypic and molecular analysis reveals neomorphic behaviors of p53 missense mutants

Abstract Mutations in the TP53 tumor suppressor gene occur in >80% of the triple-negative or basal-like breast cancer. To test whether neomorphic functions of specific TP53 missense mutations contribute to phenotypic heterogeneity, we characterized phenotypes of non-transformed MCF10A-derived cell lines expressing the ten most common missense mutant p53 proteins and observed a wide spectrum of phenotypic changes in cell survival, resistance to apoptosis and anoikis, cell migration, invasion and 3D mammosphere architecture. The p53 mutants R248W, R273C, R248Q, and Y220C are the most aggressive while G245S and Y234C are the least, which correlates with survival rates of basal-like breast cancer patients. Interestingly, a crucial amino acid difference at one position—R273C vs. R273H—has drastic changes on cellular phenotype. RNA-Seq and ChIP-Seq analyses show distinct DNA binding properties of different p53 mutants, yielding heterogeneous transcriptomics profiles, and MD simulation provided structural basis of differential DNA binding of different p53 mutants. Integrative statistical and machine-learning-based pathway analysis on gene expression profiles with phenotype vectors across the mutant cell lines identifies quantitative association of multiple pathways including the Hippo/YAP/TAZ pathway with phenotypic aggressiveness. Further, comparative analyses of large transcriptomics datasets on breast cancer cell lines and tumors suggest that dysregulation of the Hippo/YAP/TAZ pathway plays a key role in driving the cellular phenotypes towards basal-like in the presence of more aggressive p53 mutants. Overall, our study describes distinct gain-of-function impacts on protein functions, transcriptional profiles, and cellular behaviors of different p53 missense mutants, which contribute to clinical phenotypic heterogeneity of triple-negative breast tumors.

60 APPLIED LIFE SCIENCES↗

Advanced antireflection for back-illuminated silicon photomultipliers to detect faint light

Silicon photomultipliers have attracted increasing attention for detecting low-density light in both scientific research and practical applications in recent years; yet the photon losses due to reflection on the light-sensitive planar silicon surface considerably limit its photon detection efficiency. Here we demonstrate an advanced light trapping feature by developing the multi-layer antireflection coatings and the textured silicon surface with upright random nano-micro pyramids, which significantly reduces the reflection of faint light in a wide spectrum, from ultraviolet to infrared. Integrating this advanced photon confinement feature into next-generation back-illuminated silicon photomultiplier would increase the photon detection efficiency with significantly lower reflection and much more active areas. This advanced design feature offers the back-illuminated silicon photomultiplier broader application opportunities exemplified in the emerging scenarios such as nuclear medical imaging, light detection and ranging for autonomous driving, detection of scintillation light in ionizing radiation, as well as high energy physics.

42 ENGINEERING↗

Development of a dynamical model and energy analysis for wheel loader

The objective of this paper is to develop a fully integrated model for the wheel loader, including the subsystem dynamics of the engine, drivetrain, working circuit, steering circuit, and vehicle. It leads to a high-order strongly nonlinear system, and all state variables are coupled together to form a Multi-Input and Multi-Output (MIMO) system. A control architecture is proposed to decouple the MIMO system into several Single-Input and Single-Output (SISO) systems. Here, a tracking problem has been formulated to validate this fully integrated model with the field test data. The accuracy of the model is verified by the 2.3% difference between the measured and simulated fuel consumption. Meanwhile, an energy distribution analysis is conducted to reveal the energy consumption and energy loss of each portion of the wheel loader. Such a model can be used to plan the working pattern, guide the driving habits of human operators, or refine the underlying architecture, leading to the ultimate goal of reducing total fuel consumption and improving productivity.

42 ENGINEERING↗

The DUNE Far Detector Interim Design Report Volume 1: Physics, Technology and Strategies

The DUNE IDR describes the proposed physics program and technical designs of the DUNE Far Detector modules in preparation for the full TDR to be published in 2019. It is intended as an intermediate milestone on the path to a full TDR, justifying the technical choices that flow down from the high-level physics goals through requirements at all levels of the Project. These design choices will enable the DUNE experiment to make the ground-breaking discoveries that will help to answer fundamental physics questions. Volume 1 contains an executive summary that describes the general aims of this document. The remainder of this first volume provides a more detailed description of the DUNE physics program that drives the choice of detector technologies. It also includes concise outlines of two overarching systems that have not yet evolved to consortium structures: computing and calibration. Volumes 2 and 3 of this IDR describe, for the single-phase and dual-phase technologies, respectively, each detector module's subsystems, the technical coordination required for its design, construction, installation, and integration, and its organizational structure.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Feasibility Assessment of a Natural-Circulation Salt Irradiation Loop in the Advanced Test Reactor

Molten-salt reactors will likely require some level of irradiation testing as part of their licensing basis. An ideal experiment would consider the integrated effect of neutron flux and fission product generation in addition to circulating flow conditions. The feasibility of a natural-circulation irradiation salt loop in the Advanced Test Reactor (ATR) is assessed here. The flow is induced by the innovative combination of gas gaps and fin gaps along the capsule wall to fine-tune radial heat conductance, and therefore drive an axial temperature gradient across the experiment height. Following multiple design optimizations, a promising configuration has been identified. The 45-kW experiment would generate a 0.15 m/s flow velocity with 6 kg of fuel-bearing salt. This demonstrates the possibility of generating appreciable flow rates within manageable experimental conditions (e.g., total size and heat generation). An initial assessment of species mass tracking inside the experiment was also performed to gain an understanding of radionuclide behavior within the system. Results showed that significant quantities of Xe can be extracted in the off-gas (1.7 kCi) for an 8% bubble removal efficiency rate. Here, these results highlight the potential value of such experiments. Further work will involve detailed engineering drawings and analyses of the loop, as well as more computationally expensive modeling of species mass tracking.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Techno-Economic Analysis of a Concentrating Solar Power Plant Using Redox-Active Metal Oxides as Heat Transfer Fluid and Storage Media

We present results for a one-dimensional quasi-steady-state thermodynamic model developed for a 111.7 MW e concentrating solar power (CSP) system using a redox-active metal oxide as the heat storage media and heat transfer agent integrated with a combined cycle air Brayton power block. In the energy charging and discharging processes, the metal oxide CaAl 0.2 Mn 0.8 O 2.9-δ (CAM28) undergoes a reversible, high temperature redox cycle including an endothermic oxygen-releasing reaction and exothermic oxygen-incorporation reaction. Concentrated solar radiation heats the redox-active oxide particles under partial vacuum to drive the reduction extent deeper for increased energy density at a fixed temperature, thereby increasing storage capacity while limiting the required on sun temperature. Direct counter-current contact of the reduced particles with compressed air from the Brayton compressor releases stored chemical and sensible energy, heating the air to 1,200°C at the turbine inlet while cooling and reoxidizing the particles. The cool oxidized particles recirculate through the solar receiver subsystem for another cycle of heating and reduction (oxygen release). We applied the techno-economic model to 1) size components, 2) examine intraday operation with varying solar insolation, 3) estimate annual performance characteristics over a simulated year, 4) estimate the levelized cost of electricity (LCOE), and 5) perform sensitivity analyses to evaluate factors that affect performance and cost. Simulations use hourly solar radiation data from Barstow, California to assess the performance of a 111.7 MW e system with solar multiples (SMs) varying from 1.2 to 2.4 and storage capacities of 6–14 h. The baseline system with 6 h storage and SM of 1.8 has a capacity factor of 54.2%, an increase from 32.3% capacity factor with no storage, and an average annual energy efficiency of 20.6%. Calculations show a system with an output of 710 GWh e net electricity per year, 12 h storage, and SM of 2.4 to have an installed cost of $329 million, and an LCOE of 5.98 ¢/kWh e . This value meets the U.S. Department of Energy’s SunShot 2020 target of 6.0 ¢/kWh e ( U. S Department of Energy, 2012 ), but falls just shy of the 5.0 ¢/kWh e 2030 CSP target for dispatchable electricity ( U. S Department of Energy, 2017 ). The cost and performance results are minimally sensitive to most design parameters. However, a one-point change in the weighted annual cost of capital from 8 to 7% (better understood as a 12.5% change) translates directly to an 11% decrease (0.66 ¢/kWhe) in the LCOE.

Gorman, Brandon T.↗

Tandem Photovoltaics Core Program Final Technical Report

The Tandem Photovoltaics Core Program was a multi-year initiative aimed at advancing hybrid tandem solar cell technologies to enhance solar module efficiency beyond the limits of single junction devices. This project focused on the development, testing, and scaling of prototype photovoltaic devices, with the goal of achieving commercial relevance and driving industry adoption. The work was divided into three tasks: 1) Comparative Analysis of Tandem Technologies: This task focused on quantifying energy yield under real-world conditions and assessing economic viability of tandems relative to silicon-based modules. The project's modeling framework incorporated performance data, cost of materials, and manufacturing process impacts to optimize tandem designs 2) Tandem Integration and Prototyping: In this task, we developed innovative tandem designs by combining metal halide perovskite (MHP) top cells and silicon (Si) bottom cells. The project focuses on both mechanical integration and direct deposition techniques to enable compatibility with commercially relevant Si technologies, such as passivated contact or PERC cells. 3) Scale-up and Reliability: This task addressed the challenges of large-area fabrication by developing scalable deposition methods and robust interconnection schemes for tandems. The project looked at different accelerated testing such as thermal cycling, damp heat exposure, and potential induced degradation, to ensure long-term stability of devices in field conditions. Tandem solar cells can greatly increase module efficiency beyond conventional single junction (SJ) devices, which are approaching their theoretical limit. There are many ways to fabricate a tandem cell or module in terms of materials used, configuration, and terminal connection. This SETO core project focused critical factors in enabling tandems to enter the market, including hardware integration, technoeconomic analysis (TEA), and energy yield analysis. We focused on MHP/Si hybrid tandem solar cells and modules as a model system for their versatility in module design comparisons, providing valuable insights for other tandem options. While champion cells with areas <1cm2 are regularly demonstrated by groups around the world, it is significantly more challenging to translate these advances into modules, and fewer institutions and companies are working at the module level. This project addressed questions about module fabrication, testing, and reliability that are hard to answer without actually fabricating prototypes. We also performed analysis and road-mapping activities to understand the potential for a wider variety of tandems, including all-perovskite tandems fabricated in collaboration with the Perovskite PV core program. Detailed technical results from this project are described for each task in Section 7.

14 SOLAR ENERGY↗

Performance analysis and tank test validation of a hybrid ocean wave-current energy converter with a single power takeoff

This paper introduces a hybrid ocean wave-current energy converter (HWCEC) that harvests energy from ocean waves and current simultaneously with a single power takeoff (PTO). Specifically, the wave energy is extracted through relative heaving motion between a floating buoy and a submerged second body, while the current energy is extracted using a marine current turbine (MCT). Energy from both sources are integrated by a hybrid PTO whose concept is based on a mechanical motion rectifier (MMR). The hybrid PTO with two one-way clutches converts bidirectional, up-and-down motion from the waves into unidirectional rotation of the generator. Meanwhile a third one-way clutch couples the MCT with the same generator. The wave and current can simultaneously or separately drive the same generator through different engagement and disengagement statuses of the one-way clutches. Time-domain simulation is conducted with hydrodynamic coefficients obtained from computational fluid dynamics analysis and boundary element method. Tank tests were conducted for a HWCEC under co-existing wave and current inputs. For comparison, separate baseline tests of a turbine and a two-body point absorber, each acting in isolation, are conducted. Experimental results validate the dynamic modeling and show that a HWCEC can increase the output power with a range between 29-87% over either current turbine and wave energy converter acting individually, and it can reduce by up to 70% the peak-to-average power ratio compared with the wave energy converter on the tested conditions.

16 TIDAL AND WAVE POWER↗

Electrochemical Corrosion and Catalysis Dynamics of Tin Oxide during Water Oxidation

Metal oxide corrosion severely limits anodic electrocatalysis, particularly at high potentials in acidic environments, where degradation pathways remain poorly defined. This study establishes explicit connections between corrosion and electrocatalysis on tin oxide during water oxidation by examining the roles of lattice defects, reactive oxygen species, interfacial pH variations, and speciation of corroded tin in acid. We first demonstrate the presence of structural defects such as oxygen vacancies and substoichiometric Sn(II) species by integrating electron paramagnetic resonance spectroscopy, ultraviolet photoelectron spectroscopy, and Mott–Schottky analysis. Kohn–Sham density functional theory calculations reveal that explicit water structures thermodynamically stabilize reaction intermediates and lower reaction overpotentials. Moreover, we propose that water dissociation leads to hydrogen-bonding networks formed by H* and OH* intermediates, which may span the entire catalyst surface and decrease the interfacial pH to drive corrosion. In contrast, the electrochemical generation of reactive oxygen species is shown to play a minor role in catalyst corrosion during water oxidation using inductively coupled plasma mass spectrometry coupled with selective chemical scavengers. Square-wave voltammetry combined with rotating ring-disk electrodes is used to reveal that under open-circuit conditions, only Sn(IV) cations chemically dissolve from tin oxide, while both Sn(IV) and Sn(II) species electrochemically corrode during water oxidation. Our results unveil a dynamic and complicated interplay between corrosive and catalytic pathways on metal oxide electrocatalysts: a decrease in interfacial pH due to water oxidation exacerbates Sn(II)/Sn(IV) corrosion. Subsequently, the electrochemical corrosion of Sn(II)/Sn(IV) facilitates product formation from lattice oxygen, while the redeposition of corroded Sn(II) as Sn(IV) can enable oxygen exchange with water. By elucidating the roles of defects and interfacial chemistry, this work provides a roadmap for engineering improved electrocatalysts that balance activity and stability, a critical step toward scalable and durable energy technologies.

36 MATERIALS SCIENCE↗

An–imidophosphorane (An = U–Pu) bond covalency and proton-coupled electron transfer thermodynamics driven by orbital energy matching

A series of mid-actinide (An = U–Pu) tetrahomoleptic complexes supported by highly electron-donating imidophosphorane ligands, NPC ([NP t Bu(pyrr) 2 ] − , where t Bu = C(CH 3 ) 3 ; pyrr = pyrrolidinyl = N(C 4 H 8 )), are systematically investigated computationally and experimentally to elucidate the nature of actinide–ligand (An–L) covalency across the An 3+/4+/5+ oxidation states. Trends in An–L bonding and redox properties for these complexes, together with their protonated counterparts, are examined using orbital-, electron density-, and energy-decomposition-based methods. This integrated approach reveals progressively improved energy matching between α-spin An 5f and N im 2p orbitals with increasing atomic number and oxidation state, becoming particularly pronounced in the ligand-dominant π-bonding orbitals of An 4+ and An 5+ . In contrast to the An 3+ species, the enhanced An 5f π contributions in the higher-valent counterparts drive the increase in An–N im covalency for later An, thereby inverting the covalency trend to U < Np < Pu. Redistribution of electron density towards the An and N im atomic basins due to the growing energy-matching assisted covalency correlates with higher pKa values and increased N im –H bond dissociation free energies in protonated An 4+ complexes. Electron density at Nim in An 4+ shows a linear correlation with the p K a values calculated via the Bordwell equation. Calculations predict a cathodic shift of 0.84–1.00 V in the redox couples upon protonation, a trend validated when experimentally accessible. These findings demonstrate an increasing role of covalency driven by orbital energy matching from U to Pu in tuning the thermodynamic driving force for proton-coupled electron transfer in the An 5+ species.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

Electron Transfer from Semiconductor Nanocrystals to Redox Enzymes

This review summarizes progress in understanding electron transfer from photoexcited nanocrystals to redox enzymes. The combination of the light-harvesting properties of nanocrystals and the catalytic properties of redox enzymes has emerged as a versatile platform to drive a variety of enzyme-catalyzed reactions with light. Transfer of a photoexcited charge from a nanocrystal to an enzyme is a critical first step for these reactions. This process has been studied in depth in systems that combine Cd-chalcogenide nanocrystals with hydrogenases. The two components can be assembled in close proximity to enable direct interfacial electron transfer or integrated with redox mediators to transport charges. Time-resolved spectroscopy and kinetic modeling have been used to measure the rates and efficiencies of the electron transfer. Electron transfer has been described within the framework of Marcus theory, providing insights into the factors that can be used to control the photochemical activity of these biohybrid systems. The range of potential applications and reactions that can be achieved using nanocrystal–enzyme systems is expanding, and numerous fundamental and practical questions remain to be addressed.

Chemistry↗