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At least 739 records · Page 41

Amorphous electrocatalysts for oxygen and hydrogen evolution reactions: Advances in hydrogen production

The electrochemical splitting of water into oxygen and hydrogen is fundamental for renewable energy storage and conversion. The development of cost-effective and highly efficient electrocatalysts remains essential for industrial-scale implementation of this technology. Recent advances have highlighted the superior activity, stability and structural adaptability of amorphous electrocatalysts compared to their crystalline counterparts. This review critically examines synthesis strategies, characterisation techniques, and the electrochemical performance of amorphous materials for both oxygen evolution (OER) and hydrogen evolution (HER) reactions. Key factors influencing catalytic efficiency, including electronic structure and surface chemistry, are discussed in detail and contextualised with established literature. The review also highlights the critical role of enthalpic contributions in governing reaction energetics and catalyst performance, which aids in understanding and optimising electrocatalytic efficiency. Notably, ongoing research continues to reveal that amorphous catalysts consistently deliver improved performance in water-splitting applications, highlighting their growing relevance in electrocatalysis. The rationale for employing amorphous catalysts in water splitting is articulated, emphasising their unique advantages. By integrating recent findings and outlining future research directions, this review underscores the pivotal role of amorphous materials in advancing sustainable hydrogen production and identifies promising avenues for catalyst innovation.

Amorphous catalysts↗

Coupled Roles of Surface Chemistry and Hydrogen-Assisted Cycling in Ruthenium Atomic Layer Deposition on Silicon Oxides

Ruthenium (Ru) is a promising interconnect material for advanced semiconductor technologies due to its favorable scaling characteristics, including a short electron mean free path and strong electromigration resistance. In semiconductor integration, silicon oxide-based dielectrics serve as dominant insulating materials and constitute ubiquitous interfaces for metallization; however, their formation-dependent surface chemistry and its impact on Ru growth remain insufficiently explored. Here, we investigate Ru ALD on native oxide SiO x (N-SiO x ) and thermally grown SiO 2 (T-SiO 2 ) as model substrates using bis(ethylcyclopentadienyl)ruthenium(II) [Ru(EtCp) 2 ] under two distinct reactant-sequence environments: AB-type (Ru(EtCp) 2 /O 2 ) and hydrogenassisted ABC-type (Ru(EtCp) 2 /O 2 /H 2 ). Under the AB-type process, both N-SiO x and T-SiO 2 exhibit pronounced nucleation delay. N-SiO x shows earlier nucleation and higher nucleation density than T-SiO 2 , plausibly attributed to differences in surface hydroxyl populations. Similar temperature-dependent phase evolution is observed on both substrates, with mixed Ru and RuO 2 phases at 250 °C and predominantly metallic Ru at 300 °C accompanied by increased morphological roughening. In contrast, incorporating an H 2 subpulse (ABC-type) mitigates nucleation delay, particularly on hydroxyl-deficient T-SiO 2 , thereby reducing the substratedependent disparity observed under AB cycling. Moreover, RuO 2 formation is suppressed even at 250 °C on both substrates, shifting growth toward more metallic Ru with reduced resistivity (∼20 μΩ·cm at ∼ 20 nm on N-SiO x ). These trends suggest that H 2 influences the surface reaction pathway, contributing to enhanced metallic stabilization and altered early stage growth kinetics. Overall, this work clarifies the coupled roles of substrate chemistry and reactant-sequence design in governing Ru nucleation and early stage film evolution, providing insight relevant to next-generation interconnect integration and future area-selective deposition strategies.

36 MATERIALS SCIENCE↗

Liquid Metals for Advanced Batteries: Recent Progress and Future Perspective

ABSTRACT The shift toward sustainable energy has increased the demand for efficient energy storage systems to complement renewable sources like solar and wind. While lithium‐ion batteries dominate the market, challenges such as safety concerns and limited energy density drive the search for new solutions. Liquid metals (LMs) have emerged as promising materials for advanced batteries due to their unique properties, including low melting points, high electrical conductivity, tunable surface tension, and strong alloying tendency. Enabled by the unique properties of LMs, four key scientific functions of LMs in batteries are highlighted: active materials, self‐healing, interface stabilization, and conductivity enhancement. These applications can improve battery performance, safety, and lifespan. This review also discusses current challenges and future opportunities for using LMs in next‐generation energy storage systems. image

Zheng, Tianrui [Materials Science and Engineering ↗

Design of biphenylene-derived tunable dirac materials

The exploration of carbon allotropes has unveiled a series of two-dimensional (2D) materials with unique electronic and mechanical properties, yet the need for stable structures with tailored electronic properties persists. Here, in this study, we introduce a new class of 2D carbon allotropes derived from the biphenylene network (BPN), incorporating acetylenic linkages to tune their structural and electronic characteristics. Through density functional theory calculations, we identified ten novel BPN-derived structures that exhibit both energetic and dynamic stability, confirmed by cohesive energy and phonon spectrum analyses. Among them, BPN-02 and BPN04 are metallic, featuring critically-tilted type-III Dirac cones under ~ 5 % biaxial strain, while BPN-22 is a semiconductor with a band gap of 0.95 eV and exhibits highly anisotropic carrier mobility. Additionally, these structures demonstrate significant anisotropy in their elastic properties, further distinguishing them from other 2D carbon materials like graphene. Our findings suggest that these novel BPN-based structures have strong potential for next-generation electronic and optoelectronic applications, providing new avenues for the design and synthesis of advanced carbon materials.

2D carbon allotropes↗

Energy Efficiency Improvement Approaches in Ice Related Processes

A detailed survey of ice mold and evaporator metal surfaces, physical structures, operational conditions, materials of construction, design of different equipment was reviewed and analyzed. A reliable test methodology was developed to measure the ice adhesion strength of different materials and geometries identified. The developed test setup was successfully employed in measuring the ice adhesion strength on both tubular and planar substrate geometries of metals including copper, aluminum, stainless steel. Application of advanced polymer materials in lowering the adhesion strength of ice was confirmed where the measured strength was lowered by 50-70% depending on the material and geometry. Additionally, utilization of induced ultrasonic vibration in further lowering the ice harvesting energy was confirmed on multiple materials and geometries. Durability of the coating enhancement was also confirmed in a thermal cycling test under realistic operating conditions.

36 MATERIALS SCIENCE↗

National Virtual Biotechnology Laboratory: Report on Rapid R&D Solutions to the COVID-19 Crisis

With funding from the CARES Act, the U.S Department of Energy (DOE) established the National Virtual Biotechnology Laboratory (NVBL) in March 2020 to address key challenges associated with the COVID-19 crisis. NVBL brought together the broad scientific and technical expertise and resources of DOE’s 17 national laboratories to help tackle medical supply short ages, discover potential drugs to fight the virus, develop and validate COVID-19 testing methods, model disease spread and impact across the nation, and understand virus transport in buildings and the environment. National laboratory resources leveraged for this effort include a suite of world-leading user facilities broadly available to the research community, such as light and neutron sources, nanoscale science research centers, sequencing and biocharacterization facilities, and high-performance computing facilities. Within months, NVBL teams produced innovations in materials and advanced manufacturing that mitigated shortages in test kits and personal protective equipment (PPE), creating nearly 1,000 new jobs. They used DOE’s high-performance computers and light and neutron sources to identify promising candidates for antibodies and antivirals that universities and drug companies are now evaluating. NVBL researchers also developed new diagnostic targets and sample collection approaches, and supported U.S. Food and Drug Administration (FDA), Centers for Disease Control and Prevention (CDC), and U.S. Department of Defense (DoD) efforts to establish national guidelines used in administering millions of tests. Researchers used artificial intelligence and high-performance computing to produce near-real-time data analysis to forecast disease transmission, stress on public health infrastructure, and economic impact, which supported decision-makers at the local, state, and national levels. NVBL teams also studied how to control indoor virus movement to minimize uptake and protect human health. NVBL’s accomplishments demonstrate not only the powerful resource represented by DOE’s national laboratories working together to meet national needs, but also the effectiveness of the integrated NVBL framework for rapidly responding to emergencies with research and development (R&D) solutions. As the fight against COVID continues, sustained efforts are needed to confront this pandemic as well as future threats. Examples include: 1) Establishing “supply chains on demand” to meet emergency production needs by leveraging the materials and manufacturing expertise of DOE national laboratories and developing advances in electronics, sensing, robotics, and automation capabilities; 2) Improving the speed and robustness of drug discovery by integrating experimental platforms with DOE’s computational and experimental user facilities, which provide unique resources to support the discovery of high-potential therapeutic agents; 3) Protecting public, environmental, and animal health by developing new testing protocols and instrumentation adaptable to diverse sample types (both physiological and environmental) to quickly detect a wide range of pathogens and monitor other biorisks; 4) Supporting near-real-time data needs of decision-makers at the local, regional, state, and national levels by advancing data curation, analysis, and modeling using artificial intelligence and new data science tools for managing and evaluating large diverse datasets; 5) Harnessing DOE’s expertise in environmental modeling to design rooms and air handling for offices, classrooms, restaurants, and other structures to minimize biorisk transmissions. Going forward, NVBL is poised to apply the unique capabilities and expertise of the national laboratory complex to future national and international emergencies, both natural and engineered. Through this framework, the Office of Science will continue to be an integral component of agency wide efforts to prepare for and respond to biorisks and other crises.

42 ENGINEERING↗

4th Big Data for Nuclear Power Plants Workshop 2023

The Ohio State University and Idaho National Laboratory organized the 4 th Big Data for Nuclear Power Plants Workshop in November, 2023 in Columbus, Ohio. Workshop topics were chosen to understand the challenges and gaps that need to be addressed to maximize the impact of data on the nuclear industry, as well as the associated applications and risks. Discussions were focused around six specific application areas: Operation and Maintenance; Machine Learning in Nuclear Materials and Advanced Manufacturing; Cybersecurity; High-Performance Computing and Massive Computation; Big Data and Digital Twins; and Nuclear Non-Proliferation. The opportunities, challenges, and risks identified in the six focus areas explored in this workshop are diverse, but some common themes emerge, such as the importance of data integrity, quality, coverage, privacy, and traceability. Big data and AI/ML tools can be leveraged to reduce costs, optimize human tasking, and reduce human error across various application areas. In order for the nuclear industry to benefit from big data and advanced analytic capabilities, it is essential to address challenges and risks, such as data privacy, model reliability, and computational resource availability. Learning from other industries that have successfully implemented big data and AI/ML technologies, like the aerospace industry, can help the nuclear industry successfully integrate these technologies.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Gas-Phase Composition as a Predictive Metric for Calendar Life Behavior of Next-Generation Silicon Anodes

The expansion of renewable technologies and electrification of the transportation sector is driving increased demand for next-generation battery materials that provide higher power and energy density with superior cycling and calendar life stability. Silicon (Si) has a theoretical capacity nearly 10x that of graphite, and is therefore a promising anode material candidate to meet these rigorous performance demands. While leading Si anode battery demonstrations are approaching target metrics for cycle life, a series of complex and interrelated modes of reactivity lead to reduced calendar life and therefore challenge practical adoption of these materials. Deconvoluting the degradation processes that impact Si calendar life is critical to informing the rational and accelerated design of improved Si materials. In the present work, we employ novel sampling techniques and GC-MS-FID characterization to measure gas-phase composition during initial Si cycling, which we tie to selective mechanisms of Si passivation. We utilize a tiered analysis approach to identify and quantify the gas-phase reaction products associated with three advanced Si material candidates under practical operating conditions. Ex situ analysis of Si powders (pure chemical reactivity) is coupled with nondestructive in situ sampling of Si electrodes in a practical pouch-cell format (coupled chemical and electrochemical reactivity). We link the observed gas-phase species evolution to electrochemical behavior and measured calendar life of the three Si materials. Further, we evaluate the voltage-resolved evolution of gas-phase species for one such Si nanomaterial, where nonmonotonic gas generation implies competition between passivating reaction pathways. The measured gas-phase compositional data serves as a critical input for our advanced electrochemical SEI models to identify favorable vs unfavorable reaction pathways to stabilize Si. In addition to bolstering a fundamental understanding of Si reactivity, the present approach informs specific and quantifiable gas-phase metrics tied to calendar life improvements in Si, which can streamline and accelerate the process of next-generation material development.

DIRECT ENERGY CONVERSION,ENERGY STORAGE↗

Post-irradiation characterization of a high burnup mixed oxide fuel rod with minor actinides

The Advanced Fuels Campaign performed a series of irradiation tests of minor actinide-bearing mixed oxide fuel (MA-MOX), the so-called AFC-2C&D experiments, to investigate the transmutation of long-lived transuranic actinide isotopes contained in spent nuclear fuel via fast reactor technology at burnups exceeding 10 % fission of initial metallic atoms. This manuscript reports the test results derived from one of the five MA-MOX rodlets taken to higher burnup in the AFC-2D irradiation. This includes both non-destructive investigations, such as gamma and neutron spectrometry, and destructive investigations, such as fission gas release, ceramography, and chemical burnup analysis. In addition, the microstructure of the fuel was investigated using advanced electron microscopy techniques including electron backscatter diffraction (EBSD) and transmission electron microscopy (TEM). Here, it was observed with EBSD that the pellet had subdivision of the grains and the TEM observed migration of cladding material into the 5 metal precipitates in the fuel which could have been from the higher than desired oxygen/metal ratio. The TEM also showed an enrichment of Cr in fuel clad chemical interaction (FCCI) layer.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

A Quasi-Ordered Mn-Rich Cathode with Highly Reversible Oxygen Anion Redox Chemistry

Anionic oxygen redox chemistry in Li-rich Mn-based layer oxide cathodes represents a transformative approach for boosting the energy density of next-generation lithium-ion batteries. However, conventional oxygen redox reactions often induce oxygen dimerization at high voltages, leading to irreversible lattice oxygen loss and a rapid voltage fade. Herein, we achieve highly reversible oxygen redox chemistry through a new quasi-ordered structural design that incorporates both intra- and interlayer cation disorder configurations. This unique structure significantly enhances lattice oxygen stability, effectively stabilizes oxidized oxygen, and inhibits the formation of peroxo- or superoxol-like species, thereby enabling anionic redox reactions to proceed reversibly even at deep delithiation states. The quasi-ordered design mitigates irreversible phase transitions and preserves the structural integrity throughout extended cycling. Consequently, the proposed cathode demonstrates exceptional cyclability with negligible capacity and voltage fade, retaining 99% capacity and 98% average voltage after long-term cycling. Finally this work provides fresh insights into addressing issues related to lattice oxygen instabilities and reforming strategies for developing long-life, high-energy-density anionic redox cathode materials for advanced batteries.

chemical structure↗

Digital image correlation and infrared thermography data for seven unique geometries of 304L stainless steel

Material Testing 2.0 (MT2.0) is a paradigm that advocates for the use of rich, full-field data, such as from digital image correlation and infrared thermography, for material identification. By employing heterogeneous, multi-axial data in conjunction with sophisticated inverse calibration techniques such as finite element model updating and the virtual fields method, MT2.0 aims to reduce the number of specimens needed for material identification and to increase confidence in the calibration results. To support continued development, improvement, and validation of such inverse methods—specifically for rate-dependent, temperature-dependent, and anisotropic metal plasticity models—we provide here a thorough experimental data set for 304L stainless steel sheet metal. The data set includes full-field displacement, strain, and temperature data for seven unique specimen geometries tested at different strain rates and in different material orientations. Commensurate extensometer strain data from tensile dog bones is provided as well for comparison. We believe this complete data set will be a valuable contribution to the experimental and computational mechanics communities, supporting continued advances in material identification methods.

36 MATERIALS SCIENCE↗

The Development of Catalysts for Upgrading of Pyrolysis Vapor for Refinery Feedstocks and Intermediates: Cooperative Research and Development, CRADA Number CRD-12-00497 (Final Report)

Fast pyrolysis of biomass with vapor phase upgrading (VPU) can produce refinery feedstocks or intermediates that can meet the Department of Energy’s goal of cost-competitive hydrocarbon fuels by 2017. A key technical barrier for this technology is the lack of selective, cost effective catalysts that can produce high yields of fuel-appropriate hydrocarbons from the pyrolysis vapors. In overcoming this barrier, it will be important to engage leading catalyst development companies to devote their resources and expertise to the development of these materials. Thus, we propose a Cooperative Research and Development Agreement (CRADA) between the National Renewable Energy Laboratory (NREL), a world leader in biomass pyrolysis research and Johnson Matthey (JM), a world leader in the production of advanced catalyst materials to develop and test novel catalysts for efficient VPU. Through its Intercat Inc. subsidiary in Savannah, Ga., Johnson Matthey is internationally recognized as a leader in zeolite-based vapor phase upgrading in refinery duties and an emerging developer of biomass conversion technologies. The research and development efforts described in the proposed work will build upon existing collaborations between NREL and JM and play to the strengths of both institutions. NREL will analyze the composition of pyrolysis vapors as an input to catalyst design, screen and test catalysts, characterize the resulting oil and conduct techno-economic analysis. Catalyst samples will be produced and funded by JM. JM will design and synthesize catalysts, characterize fresh and used catalysts and develop catalyst supports needed to achieve commercially meaningful lifetimes. The project will span catalyst development and testing from the fundamental stage using quantum mechanical modeling and chemical reaction analysis to catalyst screening to integrated pilot studies.

09 BIOMASS FUELS↗

Defect-Driven Oxide Transformations and the Electrochemical Interphase

The redox reaction pathway is crucial to the sustainable production of the fuels and chemicals required for a carbon-neutral society. Our society is becoming increasingly dependent on devices using batteries and electrolyzers, all of which rely on a series of redox reactions. The overall properties of oxide materials make them very well suited for such electrochemical and catalytic applications due to their associated cationic redox properties and the static site-adsorbate interactions. As these technologies have matured, it has become apparent that defect-driven redox reactions, defect-coupled diffusion, and structural transformations that are both time- and rate-dependent are also critical materials processes. This change in focus, considering not only redox properties but also more complex, dynamic behaviors, represents a new research frontier in the molecular sciences as they are strongly linked to device operation and degradation and lie at the heart of various phenomena that take place at electrochemical interfaces. Fundamental studies of the structural, electronic, and chemical transformation mechanisms are key to the advancement of materials and technological innovations that could be implemented in various electrochemical systems. In this Account, we focus on recent studies and advances in characterizing and understanding the dynamic redox evolution and structural transformations that take place in model perovskites and layered oxides under reactive conditions and correlate them with degradation mechanisms and operations in electrolyzers and batteries. We show that the dynamic evolution of oxygen vacancies and cationic migration in the surface or bulk occurs at the solid-liquid interface, using a combination of different synchrotron-based Xray spectroscopies and scattering probes. Detailed redox-structure-reactivity correlation studies show how defects and diffusion processes can be tailored to drive various physical and chemical transformations in electrolyzers and batteries. We also highlight a strong correlation between oxygen redox reactivity and structural reorganization in both model thin films and particles, helping to bridge the gap between fundamental studies of the reaction mechanism and device applications. Finally, on the basis of these findings, we discuss strategies to probe and tune the redox reactivity and structural stability of the redox-active oxide interphase toward devising efficient pathways for energy and chemical harvesting.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Harnessing Quantum Computing for Energy Materials: Opportunities and Challenges

Developing high-performance materials is critical for diverse energy applications to increase efficiency, improve sustainability and reduce costs. Classical computational methods have enabled important breakthroughs in energy materials development, but they face scaling and time-complexity limitations, particularly for high-dimensional or strongly correlated material systems. Quantum computing (QC) promises to offer a paradigm shift by exploiting quantum bits with their superposition and entanglement to address challenging problems intractable for classical approaches. This Perspective discusses the opportunities in leveraging QC to advance energy materials research and the challenges QC faces in solving complex and high-dimensional problems. We present cases on how QC, when combined with classical computing methods, can be used for the design and simulation of practical energy materials. We also outline the outlook for error-corrected, fault-tolerant QC capable of achieving predictive accuracy and quantum advantage for complex material systems.

Algorithms↗

Aberration corrected RF flipper for high resolution neutron spectroscopy

Project Summary Company: Adelphi Technology, Inc. Title: Aberration-corrected High Frequency RF Flipper for High-Resolution Neutron Spectroscopy PI: Dr. Jay Theodore Cremer Topic: C55-11 Enhancement of Scattering Instrumentation Technology Used at Pulsed and Continuous Sources Subtopic: d. Other Statement of the problem or situation that is being addressed. The quest to understand heterogeneous and hierarchical materials is gathering momentum, as described in a 2015 report by the Basic Energy Sciences Advisory Committee on Challenges at the Frontiers of Matter and Energy. For the past 40 years a technique called neutron spin echo (NSE) has been used to probe molecular motions in such non-crystalline materials over time scales from 10’s of picoseconds to 100’s of nanoseconds. The method has provided unique information about the dynamics of soft heterogeneous materials, including confirmation of the de Gennes model of polymer reptation and quantitative measurement of bending constants of biologically relevant lipid membranes. However, scientists continue to clamor for even higher resolution than NSE can provide. Biomaterials, polymers, glasses, and artificially nanostructured materials all manifest slow molecular motions because of weak or competing interactions between subunits and are amenable to study with neutrons, provided sufficiently long dynamical correlation times can be achieved. All these materials have important applications to advanced technologies so understanding them is key to technological progress. General statement of how this problem is being addressed. We will address the need for high-resolution neutron spectroscopy by using a technique called Neutron Resonance Spin Echo (NRSE). While similar to NSE in many respects, this method has the potential to exceed the NSE capabilities, if 2 technical hurdles can be overcome. The major impediments to successful high-resolution NRSE are the availability of two technologies: a very high frequency, efficient, radiofrequency (rf) flipper for neutrons and a method to correct certain magnetic aberrations. Based on previous STTR support and follow-on research we have developed a suitable rf flipper and we have invented a method to correct the magnetic aberrations. Both technologies need refinement to make them suitable for implementation at a neutron source such as the Oak Ridge National Laboratory nuclear reactor. In this proposal we seek to perfect the two technologies and to combine them into a single, operationally convenient device. Commercial Applications and Other Benefits In view of the increasing demand for the unique scientific information that high resolution neutron spectroscopy can provide, we expect several major instrumentation upgrades at both U.S. and foreign neutron centers will require make use of the NRSE method over the coming decade, creating a market for the devices we will design. These components will enhance scientists’ abilities to probe the time dependence of density fluctuations in a wide range of hierarchical and heterogeneous materials many of which are vital to existing and future technologies. Key Words – Polarized Neutrons, Neutron Spin Echo, Neutron Scattering, advanced materials. Summary for Members of Congress Neutron beams are a powerful materials-science probe that provide unique information about the structure of matter. The proposed devices will accelerate scientific discoveries required to achieve national goals for new technological materials.

36 MATERIALS SCIENCE↗

Amorphous boron nitride: synthesis, properties and device application

Amorphous boron nitride (a-BN) exhibits remarkable electrical, optical, and chemical properties, alongside robust mechanical stability, making it a compelling material for advanced applications in nanoelectronics and photonics. This review comprehensively examines the unique characteristics of a-BN, emphasizing its electrical and optical attributes, state-of-the-art synthesis techniques, and device applications. Key advancements in low-temperature growth methods for a-BN are highlighted, offering insights into their potential for integration into scalable, CMOS-compatible platforms. Additionally, the review discusses the emerging role of a-BN as a dielectric material in electronic and photonic devices, serving as substrates, encapsulation layers, and gate insulators. Finally, perspectives on future challenges, including defect control, interface engineering, and scalability, are presented, providing a roadmap for realizing the full potential of a-BN in next-generation device technologies.

36 MATERIALS SCIENCE↗