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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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DOE OSTI2022

Pursuing Dark Energy with Large Galaxy Redshift Surveys: Baryon Acoustic Oscillations and Beyond (Final Technical Report)

We have developed and applied methods of large-scale structure from galaxy redshift surveys to the study of dark energy. This program supported my group's development of the baryon acoustic method and our participation in the Dark Energy Spectroscopic Instrument (DESI) survey. In addition to my leadership role in the DESI collaboration, my group at Harvard focused on several topics addressing key needs of the DESI science program. 1) We continued our design, validation, and documentation of DESI target selection of the luminous red galaxy and emission-line galaxy samples. 2) We applied simulations from our novel and extremely fast N-body code to make DESI catalogs. With these, we will search for possible systematic shifts in the acoustic scale due to clustering bias with an unprecedented volume of simulations. 3) We extended our method for the fast construction of covariance matrices for correlation functions. 4) We developed new large-scale structure methods, including density-field reconstruction and three-point function analysis.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Methodology for designing Complex Bend lattice

In this note we are discussing the approach of designing the Triple Complex Bend Achromat lattice. The benefits of the Complex Bend (CB) approach include: 1) the promise of reaching ultra-low emittance and, thus, high brightness and 2) compact arrangement of the lattice components, based on grouping several strong focusing and bending poles into a single element, i.e. Complex Bend. In this note, we are presenting an approach of designing the ring lattice from CB elements in a way of minimizing the number of free variables to simultaneously satisfy constraints of low emittance, low chromaticity, long straight sections and maximum of free space inside the lattice.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Materials genome innovation for computational software (magics) center

Functional layered material (LM) architectures will dominate nanomaterials science in this century. We have developed theory, modeling, simulation, and software and data tools that enhance understanding and AI guide synthesis, enable characterization of complex structures, and improve capabilities in the predictive design and growth of LMs. Research at the Center has focused on: Computational synthesis and characterization: AI guided synthesis and experimental synthesis of stacked LMs with tailored properties via optimized chemical vapor deposition (CVD) growth and liquid-phase exfoliation; study defects, edges, grain boundaries, wrinkling of atomic layers and their effects on chemical, mechanical, electrical, and optical properties. Far-from-equilibrium processes: Joint experimental and simulation based probe of electronic processes with NAQMD and ultrafast X-ray free-electron laser (XFEL) and ultrafast electron diffraction (UED) facilities at Stanford. Experimentally validate NAQMD by ultrafast electron diffraction and X-ray spectroscopy studies of structural and excited state dynamics, shape fluctuations, and phonon dynamics. Scalable software: Simulation engines for desktop-to-exascale platforms using low-overhead, linear-scaling QMD algorithms; divide-conquer-recombine NAQMD with electronic excitations; extended-Lagrangian reactive molecular dynamics (RMD), machine learning (ML) based neural-network quantum molecular dynamics (NNQMD), and super-state accelerated molecular dynamics (AMD) and kinetic Monte Carlo codes; thermal and electrical transport software; and design 3D architectures of LMs with desired functionality using scalable software. Distribution of software and data, and training: Software and simulation-experimental data generated within the Center are distributed to the materials science community via Berkeley Materials Project (MP) framework. We have also organized three workshops for software distribution and training at USC (Nov. 2017, Mar. 2018) and Gaithersburg, MD (Nov. 2018) to train researchers, with the last one in focused on underrepresented groups, in collaboration with Howard University which is one of the largest HBCUs. The Center supported a total of 46 personnel and 6 undergraduate students. These include 14 faculty, 11 postdoctoral research associates, 20 graduate research assistants, and mentored 6 undergraduate students. This resulted in the publications of 63 research papers that include 46 publications on Reactive and Quantum Dynamics Simulations, 13 publications on Machine Learning for Quantum Materials, and 4 publications on Quantum Computing.

2D Materials↗
DOE OSTI2024

Durable High Power Density Fuel Cell Cathodes for Heavy-Duty Vehicles

The aim of this project was to advance the performance and durability of proton exchange membrane fuel cells (PEMFCs) for their use in the electrification of heavy-duty vehicles (HDVs). With an emphasis on total cost of ownership for HDVs, the development of the fuel cells focuses more heavily on the efficiency and lifetime (i.e., durability) than past focus on platinum group metal (PGM) costs and power density. This project takes a unique approach to achieving these goals – using next-generation polymer electrolytes in the electrodes that yield significant improvements in performance and dramatic reductions in degradation rates. A key outcome of the project was an ionomer/catalyst combination of a Pt catalyst on a low surface area carbon support (Pt/LSC) with a high oxygen permeability ionomer (HOPI) that met both the project’s performance target (current at 0.8 V, >0.3 A/cm 2 ) and durability target (voltage loss at 0.8 A/cm 2 , <30 mV) with the goal of projected a >4X increase in life-time.

08 HYDROGEN↗
DOE OSTI2022

Possibilities and Limitations of Kinematically Identifying Stars from Accreted Ultra-faint Dwarf Galaxies

Abstract The Milky Way has accreted many ultra-faint dwarf galaxies (UFDs), and stars from these galaxies can be found throughout our Galaxy today. Studying these stars provides insight into galaxy formation and early chemical enrichment, but identifying them is difficult. Clustering stellar dynamics in 4D phase space ( E , L z , J r , J z ) is one method of identifying accreted structure that is currently being utilized in the search for accreted UFDs. We produce 32 simulated stellar halos using particle tagging with the Caterpillar simulation suite and thoroughly test the abilities of different clustering algorithms to recover tidally disrupted UFD remnants. We perform over 10,000 clustering runs, testing seven clustering algorithms, roughly twenty hyperparameter choices per algorithm, and six different types of data sets each with up to 32 simulated samples. Of the seven algorithms, HDBSCAN most consistently balances UFD recovery rates and cluster realness rates. We find that, even in highly idealized cases, the vast majority of clusters found by clustering algorithms do not correspond to real accreted UFD remnants and we can generally only recover 6% of UFDs remnants at best. These results focus exclusively on groups of stars from UFDs, which have weak dynamic signatures compared to the background of other stars. The recoverable UFD remnants are those that accreted recently, z accretion ≲ 0.5. Based on these results, we make recommendations to help guide the search for dynamically linked clusters of UFD stars in observational data. We find that real clusters generally have higher median energy and J r , providing a way to help identify real versus fake clusters. We also recommend incorporating chemical tagging as a way to improve clustering results.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Development and Refinement of DER Steady State Model for QSTS Analysis

EPRI formed a working group of utilities and software vendors called the Distribution Advanced PV Model Working Group (DAWG). The working group has been focused on building consensus regarding the models that represent the reactive power capabilities outlined in Section 5 of IEEE Std 1547™-2018. This report provides an overview of the reactive and active power capabilities specified in IEEE Std 1547™-2018 and outlines a specification of key functions for usage during steady state snapshot and time series power flow analysis. Additionally, it presents a framework for performing tests to verify the correct operation of functions during power flow analysis.

14 SOLAR ENERGY↗
DOE OSTI2023

Influencing Bonding Interactions of the Neptunyl (V, VI) Cations with Electron-donating and -withdrawing Groups

Neptunium makes up the largest percentage of minor actinides found in spent nuclear fuel, yet separations of this element have proven difficult due to its rich redox chemistry. Developing new reprocessing techniques should rely on understanding how to control the Np oxidation state and its interactions with different ligands. Designing new ligands for separations requires understanding how to properly tune a system toward a desired trait through functionalization. Emerging technologies for minor actinide separations focus on ligands containing carboxylate or pyridine functional groups, which are desirable due to their high degree of functionalization. So we use DFT calculations to study the interactions of carboxylate and polypyridine ligands with the neptunyl cation [Np(V/VI)O2] +/2+ . A systematic study is performed by varying the electronic properties of the carboxylate and polypyridine ligands through the inclusion of different electron-withdrawing and electron-donating R groups. We focus on how these groups can affect geometric properties, electronic structure, and bonding characterization as a function of the metal oxidation state and ligand character and discuss how these factors can play a role in neptunium ligand design principles.

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

Elucidating the Interfacial Effects of Nonmetallic Elements on the Dehydrogenation Behavior of Nanoconfined NaAlH 4 in Zeolite-Templated Carbon

Confining materials within nanoscale volumes alters their physical and chemical properties, with positive consequences for energy storage, conversion, and catalysis. The pore structure and composition of scaffolds are essential variables for optimizing these properties, with carbon-based materials being preferred due to their tunable porous structures and chemical versatility. This study investigates the influence of surface functional groups on the dehydrogenation kinetics of nanoconfined NaAlH4 using zeolite-templated carbons (ZTCs). Here we focus on oxygen functional groups commonly present as intrinsic impurities on carbon scaffolds, analyzing three ZTC scaffolds to determine how their concentrations and configurations affect dehydrogenation behavior. Our findings reveal that carbonyl groups enhance charge transfer and destabilize Al–H bonds more effectively than ether or phenol groups. This indicates that the type of oxygen functional group is more critical than the quantity, highlighting the importance of properly tailoring oxygen defects to improve hydrogen storage performance in nanoconfined systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Data-Driven Strategies for Accelerated Materials Design

The ongoing revolution of the natural sciences by the advent of machine learning and artificial intelligence sparked significant interest in the material science community in recent years. The intrinsically high dimensionality of the space of realizable materials makes traditional approaches ineffective for large-scale explorations. Modern data science and machine learning tools developed for increasingly complicated problems are an attractive alternative. An imminent climate catastrophe calls for a clean energy transformation by overhauling current technologies within only several years of possible action available. Tackling this crisis requires the development of new materials at an unprecedented pace and scale. For example, organic photovoltaics have the potential to replace existing silicon-based materials to a large extent and open up new fields of application. In recent years, organic light-emitting diodes have emerged as state-of-the-art technology for digital screens and portable devices and are enabling new applications with flexible displays. Reticular frameworks allow the atom-precise synthesis of nanomaterials and promise to revolutionize the field by the potential to realize multifunctional nanoparticles with applications from gas storage, gas separation, and electrochemical energy storage to nanomedicine. In the recent decade, significant advances in all these fields have been facilitated by the comprehensive application of simulation and machine learning for property prediction, property optimization, and chemical space exploration enabled by considerable advances in computing power and algorithmic efficiency. In this Account, we review the most recent contributions of our group in this thriving field of machine learning for material science. We start with a summary of the most important material classes our group has been involved in, focusing on small molecules as organic electronic materials and crystalline materials. Specifically, we highlight the data-driven approaches we employed to speed up discovery and derive material design strategies. Subsequently, our focus lies on the data-driven methodologies our group has developed and employed, elaborating on high-throughput virtual screening, inverse molecular design, Bayesian optimization, and supervised learning. We discuss the general ideas, their working principles, and their use cases with examples of successful implementations in data-driven material discovery and design efforts. Furthermore, we elaborate on potential pitfalls and remaining challenges of these methods. Finally, we provide a brief outlook for the field as we foresee increasing adaptation and implementation of large scale data-driven approaches in material discovery and design campaigns.

36 MATERIALS SCIENCE↗
DOE OSTI2024

CORE-CM in The Greater Green River and Wind River Basins: Transforming and Advancing a National Coal Asset (Final Report)

The following document summarizes project results from “CORE-CM in the Greater Green River and Wind River Basins: Transforming and Advancing a National Coal Asset”. This project is part of the U.S. Department of Energy’s (“DOE”) National Energy Technology Laboratory’s (“NETL”) Carbon Ore, Rare Earth Elements, and Critical Minerals (CORE-CM) Initiative. This report concludes that the Greater Green River and Wind River Basins (GGRB-WRB) Area-of-Interest (AOI 9) is the ideal region for continued research and development in progressing the broader CORE-CM goals outlined by the DOE. Based upon the extensive analyses of technical, social, and community criteria, this report illustrates that the GGRB-WRB hosts numerous potential CORE-CM feedstocks (both coal- and non-coal based), diverse opportunities for utilizing existing industrial waste streams, ample infrastructure and industry to support new CORE-CM-focused technologies, and a highly motivated, well educated, and adaptable workforce to further develop the regional and national CORE-CM supply chain. Additionally, some potential solutions for technological gaps suggest that the GGRB-WRB's diverse resources can play a significant role in achieving the national goal of critical materials independence. With full community participation, meaningful involvement of regional Tribal Nations, and building upon the stakeholder engagement demonstrated here, the GGRB-WRB region presents a unique opportunity for advancing the CORE-CM Initiative. This project was designed to bring together coal-based communities and stakeholders from across the GGRB-WRB to advance new industries for CORE-CM resources. The University of Wyoming (UWyo) School of Energy Resources (SER) led a project team of experts from the Colorado Geological Survey (CGS), Colorado School of Mines (CSM), Los Alamos National Lab (LANL), and local community colleges. Input from basinal, regional, and national experts bolstered the coalition in order to advance the mission of DOE’s CORE-CM initiative and develop the domestic CORE-CM supply chain. Phase I of this project was designed to address the goal of developing and catalyzing economic growth, job creation, and technology innovation in the GGRB-WRB of Wyoming and Colorado, by increasing the supply of CORE-CM to manufacturers of non-fuel Carbon Based Products (CBP) and products reliant upon CM. The GGRB-WRB CORE-CM project worked toward providing benefit through several avenues of performance and research. • Develop a coalition team to achieve project objectives • Complete detailed assessments, including State-of-the-Art (SOTA) Data acquisition of potential CORE-CM materials across the AOI, and meaningfully contributes to DOE’s CORE-CM goals nationally. • Strategic planning for regional economic growth, job creation, and associated technology innovation around coal materials, including plans to maximize the development of potential CORE-CM resources and technology by creating regional public-private partnerships. • Define regional economic growth potential around existing strengths, energy infrastructure, business and industry, including planning for the leveraging of highly trained workforces, existing and novel coal technologies, and energy infrastructure in development of CORE-CM supply chains. • Develop a preliminary strategic plan for increasing the supply of CORE-CM materials to manufacturers of non-fuel Carbon Based Products (CBP) and products reliant upon CM, focusing on regional strengths that result in an emerging diversified CORE-CM economy. • Assemble a committed network of stakeholders and communities that learn about, accept, and grow new energy technologies within coal regions. Additionally, the project team significantly contributed to the CORE-CM Initiative’s national goals, through cross-regional scoping, collaborating with CORE-CM projects in other AOIs, and including parallel regional project experts. In addition to active inclusion and meaningful engagement and contribution to DOE-led working groups, the project team focused on engaging with regional communities including Tribal Nations, economic development groups, and regional government organizations. The project’s CORE-CM development and commercialization plan identified diverse CORECM feedstocks, potential routes towards integration with existing industries, methods for supply-chain development that leverage existing infrastructure and businesses considering the regional economy, identified entry barriers for incorporating traditional and new technologies in those supply chains, recognized opportunities for public-private partnerships to develop technology innovation centers, identified diverse workforces, and conducted stakeholder outreach and education to build a community of understanding on CORE-CM potential in the GGRB-WRB region. Detailed task descriptions can be found in each chapter.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2026

User’s Manual for RESRAD-RDD&IND Code Version 2: Vol. 2—User’s Guide for RESRAD-RDD&IND Code

Version 2.0 of the RESRAD-RDD&IND computer code is designed to support the implementation of protective action guides (PAGs) after a nuclear emergency incident including a radiological dispersal device (RDD) and/or an improvised nuclear device (IND) incident (EPA 2017). Eight different group types, addressing various decisions, are available for selection. The RESRAD-RDD&IND code calculates radiological doses, stay times, etc., for the selected group that the user wishes to focus on. (That is, the results for all the groups are not calculated simultaneously, and the input for those other groups do not matter, although some parameter values are shared between groups.) Version 2.0 has a user-friendly interface so that the RESRAD-RDD&IND code can be used with minimal training. For example, the user can select the major characteristics of the problem-event type, source term, and decision type from the left side of the interface and then calculate the results with the default assumptions for the exposure scenarios. More in-depth analysis would include specifying site-specific exposure scenario characteristics in the right side of the interface. The procedures for data entry and results viewing are self-explanatory. This is because common window maneuvering features and text instructions were incorporated in the interface design. General and context-specific help are available to aid users entering parameter values, as well. The RESRAD-RDD&IND computer code gives the user the option to select either an RDD or IND incident for analysis. For an RDD event analysis, 11 radionuclides (Am-241, Cf-252, Cm-244, Co-60, Cs-137, Ir-192, Po-210, Pu-238, Pu-239, Ra-226, and Sr-90) are included. These 11 radionuclides are the radionuclides most likely used for an RDD. More than 90 radionuclides can be selected for an IND event analysis. Initial default concentrations are provided for 44 radionuclides for a uranium-fueled IND event. These 44 radionuclides are those that would contribute significantly to the radiation dose associated with a uranium-fueled bomb detonation. The radionuclides generated from ingrowth of these 44 initial radionuclides are also automatically included in the analysis. Pu-239, Cs-134m, Ru-105, and Rb-89 and their progeny can be selected for analysis if they are detected and their concentrations are determined. This user’s guide, which is Volume 2 of the User’s Manual for RESRAD-RDD&IND Code Version 2, provides instructions to users on how to install the RESRAD-RDD&IND code, navigate the interface, and use the various features, including those discussed above, to set up an analysis and view/print the results in text outputs. Volume 1 of the User’s Manual for RESRAD-RDD&IND Code Version 2 (Yu et al. 2026), which contains descriptions of the methodology and theoretical basis for dose modeling and the mathematical equations implemented in the code, can be accessed and viewed through the Help menu in the code or can be downloaded from the RESRAD website (https://resrad.evs.anl.gov).

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

Exotic invertible phases with higher-group symmetries

We investigate a family of invertible phases of matter with higher-dimensional exotic excitations in even spacetime dimensions, which includes and generalizes the Kitaev’s chain in 1+1d. The excitation has \mathbb{Z}_2 ℤ 2 higher-form symmetry that mixes with the spacetime Lorentz symmetry to form a higher group spacetime symmetry. We focus on the invertible exotic loop topological phase in 3+1d. This invertible phase is protected by the \mathbb{Z}_2 ℤ 2 one-form symmetry and the time-reversal symmetry, and has surface thermal Hall conductance not realized in conventional time-reversal symmetric ordinary bosonic systems without local fermion particles and the exotic loops. We describe a UV realization of the invertible exotic loop topological order using the SO(3)_- S O ( 3 ) − gauge theory with unit discrete theta parameter, which enjoys the same spacetime two-group symmetry. We discuss several applications including the analogue of ``fermionization’’ for ordinary bosonic theories with \mathbb{Z}_2 ℤ 2 non-anomalous internal higher-form symmetry and time-reversal symmetry.

Hsin, Po-Shen↗
DOE OSTI2020

Choosing the Best Modeling Platform for Radiological Risk Assessment Models - 20468

Radiological risk assessments, in the form of performance or safety assessments, are often required under regulations or guidance for remediation of contaminated land, decommissioning of contaminated buildings or structures, and radioactive waste disposal. These risk assessments are usually supported by fate and transport models that address decay and ingrowth of radionuclides, as well as their movement through engineered systems and the natural environment. These models are often projected thousands, or more, years into the future, largely because the radioactive species change through decay and ingrowth, and hence the magnitude of the radioactive effect changes with time. There are many computer codes that are available to address this type of modeling. They range from addressing specific pathways or processes such as infiltration of water, groundwater, surface water, air, biota, diffusion and advection of water and gases, to those that try to couple all processes together to evaluate the impact of fate and transport through the entire system to places in space and time to which access is assumed. These different types of codes are sometimes separated with the monikers process-level and systems-level codes, although it is often not clear that this separation does justice to the capabilities of the many codes that are available to evaluate fate and transport of radionuclides. The focus of this paper is the latter group of modeling codes. Several systems level modeling codes exist and are used. There are differences between these codes in terms of utility, flexibility, complexity and cost. The purpose of this paper is to compare a few of these codes in the context of work currently being performed by the International Atomic Energy Agency (IAEA) Modeling and Data for Radiological Impact Assessments (MODARIA) II Working Group 1 (WG1). The MODARIA II WG1's main focus is how stakeholder engaged decision analysis can, or should, be applied to radiological contamination problems so that better, longstanding, sustainable, solutions are reached. However, the WG1 also recognizes the potential impact of the modeling tools that are chosen to address radiological risk, which is often a primary objective of decision making for radiological problems. Other objectives might also be important, such as constraining costs, obtaining financing, minimizing impact on ecosystems, saving cultural resources, saving jobs, farmland, environmental justice, etc., in a full decision analysis for a given radiological contamination problem, but none of these other objectives have the same types of complex modeling needs as minimize radiological dose. Consequently, a further focus of WG1 is to evaluate the potential impacts on decision making of the choice of fate and transport, and risk assessment, modeling codes that are used to support decision making. The WG1 will produce a report at the end of 2020 that will focus on an approach to effective decision making and stakeholder engagement. The report will also consider the role that performance assessment modeling should play in the decision-making process, including the impact of the choice of modeling tools or computer codes on risk-informed decision making. Several sites around the World have been made available by Member States for these model comparisons, and several modeling tools have been considered. However, the focus of this paper is on two of the sites, one in Belgium and one in Ukraine, and on three of the tools: NORMALYSA (NORM And Legacy Site Assessment); GoldSim{sup C}, and AMBER{sup C}. The final report from this working group will also cover other modeling tools, including RESRAD, and PC-Cream{sup R}. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2024

Factors Influencing Gas Evolution from High‐Nickel Layered Oxide Cathodes in Lithium‐Based Batteries

Abstract Gas evolution from high‐nickel layered oxide cathodes (>90% Ni) remains a major issue for their practical application. Gaseous species, such as CO 2 , O 2 , and CO, that are evolved at high states of charge (SOC) worsen the overall safety of batteries, as pressure build‐up within the cell may lead to cell rupture. Since these gasses are produced during cathode degradation, tracking the formation of gasses is also important in diagnosing cathode failure. Online electrochemical mass spectrometry (OEMS) is a powerful in situ technique to study gas evolution from the cathode during high‐voltage charge. However, the differences in the OEMS experimental setups between different groups make it challenging to compare results between groups. In this perspective, the various factors that influence gas evolution based on the OEMS results collected in this group are presented. The focus is on the conditions that lead to gas release, with a particular emphasis on reactive oxygen formation and subsequent chemical reactions with the electrolyte. Promising strategies, such as electrolytes, compositional tuning, and surface coatings that are effective at suppressing gas evolution from the cathode are highlighted. Critical insights into mitigating cathode degradation and gas evolution are provided to guide the development of safer, high‐energy batteries.

Chemistry↗
DOE OSTI2022

Computational methods in unraveling the mechanism of metallaphotoredox catalysis

Moving from Guangzhou, China to Maryland, USA in 2017 to pursue a Ph.D. in chemistry was terrifying and exciting at the same time. However, it didn’t take me long to commit to working with a young assistant professor. As an undergraduate, I spent countless hours doing the “wet lab” research on green catalysis, where I developed a strong interest in organometallic catalysis and in using mechanistic-driven approach towards the rational design of novel catalytic systems. Not surprisingly, during the group rotation in my first semester in University of Maryland, the research focus and, in particular, the friendly group atmosphere led to my decision to join the research group of Dr. Osvaldo Gutierrez, who was just starting his 2nd year as an assistant professor.

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

Fungal endophytes

Organisms are commonly grouped into ecological guilds that reflect their shared resource use and similar ecological roles. The guild concept has been used to categorize the vast diversity of the fungal kingdom (estimated at 2.2–5 million species) into groups of fungi with common lifestyles, such as mycorrhizal symbionts, pathogens of animals and plants, and the group that is the focus of this primer — fungal endophytes of plants. Fungal endophytes have resisted scientists’ attempts to silo organisms into neat assemblages. In conclusion, scattered across the fungal tree of life and lacking few diagnostic characteristics, they are defined less by what they are than by what they are not.

Cosner, Julian [Oak Ridge National Laboratory (ORN↗
DOE OSTI2026

Elucidating the role of surface species in CO oxidation catalyzed by boron nitride nanotube supported transition metal oxides

Boron nitride nanotube (BNNT) is considered a highly promising catalyst support due to its outstanding thermal stability and chemical inertness. These characteristics make BNNT an attractive alternative for high-temperature applications. However, most studies to date have focused on incorporating platinum group metals (PGMs) to achieve high activity. Although BNNT-supported PGM catalysts are highly effective, their scarcity and high cost hinder widespread use in industrial processes. In this study, BNNT-supported transition metal oxides (TMO x /BNNT; TM = Fe, Co, Ni, and Cu) catalysts were investigated, and CO oxidation was applied as a model reaction to evaluate their catalytic performance. Several characterization techniques, including SEM-EDX, TEM, SXRD, H 2 -TPR, and XPS, were employed to examine their physicochemical properties. Notably, the particle size of the metal oxides differed significantly depending on the metal type. This variation is primarily attributed to the inherent metal–support interactions and the thermodynamic stability of each oxide during synthesis. These properties also affected catalytic activity, and various parameters, such as oxygen mobility and redox behavior, played important roles in determining performance. Finally, in situ DRIFTS, CO-TPSR, reaction-order analysis, and 18 O 2 isotope-labeling experiment were used to investigate the reaction mechanism. In conclusion, the findings provide insights into the design of cost-effective BNNT-supported catalysts and highlight their potential applicability in oxidation reactions.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Protein Electric Fields Enable Faster and Longer-Lasting Covalent Inhibition of β-Lactamases

The widespread design of covalent drugs has focused on crafting reactive groups of proper electrophilicity and positioning towards targeted amino-acid nucleophiles. In this work, we found that environmental electric fields projected onto a reactive chemical bond, an overlooked design element, play essential roles in the covalent inhibition of TEM-1 beta-lactamase by avibactam. Using the vibrational Stark effect, the magnitudes of the electric fields that are exerted by TEM active sites onto avibactam’s reactive C=O were measured and demonstrate an electrostatic gating effect that promotes bond formation yet relatively suppresses the reverse dissociation. These results suggest new principles of covalent drug design and off-target site prediction. Unlike shape and electrostatic complementary which address binding constants, electrostatic catalysis drives reaction rates, essential for covalent inhibition, and deepens our understanding of chemical reactivity, selectivity, and stability in complex systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗