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DOE OSTI2024

Synthesis of Thick Hg x Cd 1– x Se Nanoplatelets by Cation Exchange Catalyzed by Silver Ions, Showing Amplified Spontaneous Emission

II-VI semiconductor nanoplatelets have emerged as promising candidates for various applications, owing to their tunable optical properties dictated by their thickness and compositions. In the realm of infrared technology, mercury chalcogenides stand out as particularly promising materials for optoelectronic applications. However, the direct synthesis of 2D particles in this category remains challenging, thus prompting the exploration of alternative methods such as cation exchange. Here, we demonstrate that the cation exchange process from cadmium to mercury can be effectively catalyzed by monovalent Ag + cations. Further, this catalysis facilitates the formation of alloyed Hg x Cd 1-x Se nanoplatelets with tunable optical properties, with the photoluminescence peak ranging from 1.23 eV for the thinnest three-monolayer (ML) nanoplatelets to 0.92 eV for the thickest 7 ML nanoplatelets. The Ag + ions reduce the activation energy of the cation exchange process by a factor of 2, enabling enhanced penetration of mercury atoms deep into the native CdSe nanoplatelets. Moreover, these nanoplatelets exhibit optical gain in the infrared spectrum, including the 1.3 μm telecommunication band, with a fluence threshold at 80 K of 50 μJ∙cm -2 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Engineering Escherichia coli for Urease-Driven Synthesis of Metal Oxide Nanomaterials

The development of functional nanomaterials with controlled morphologies is essential for advancements in medicine, electronics and computing, energy, catalysis, and environmental applications. However, conventional synthesis methods often demand high energy input and pose significant environmental challenges. Urease-based biomineralization presents an efficient, eco-friendly alternative for nanomaterial production under mild conditions. In this study, we engineered Escherichia coli ( E. coli ) to express a urease gene cluster from Sporosarcina pasteurii using CRAGE-Duet technology. The engineered strain successfully synthesized calcium carbonate and calcium phosphate crystals. Expanding the approach, we synthesized metal oxide nanoparticles, including hematite (Fe 2 O 3 ), and nanocrystalline anatase titanium dioxide (TiO 2 ). These nanomaterials were characterized by electron microscopy, demonstrating the potential of E. coli as a sustainable and versatile platform for green nanomaterial synthesis.

bacteria↗

DOE OSTI2022

Near-zero-index ultra-fast pulse characterization

Transparent conducting oxides exhibit giant optical nonlinearities in the near-infrared window where their linear index approaches zero. Despite the magnitude and speed of these nonlinearities, a “killer” optical application for these compounds has yet to be found. Because of the absorptive nature of the typically used intraband transitions, out-of-plane configurations with short optical paths should be considered. In this direction, we propose an alternative frequency-resolved optical gating scheme for the characterization of ultra-fast optical pulses that exploits near-zero-index aluminium zinc oxide thin films. Besides the technological advantages in terms of manufacturability and cost, our system outperforms commercial modules in key metrics, such as operational bandwidth, sensitivity, and robustness. The performance enhancement comes with the additional benefit of simultaneous self-phase-matched second and third harmonic generation. Because of the fundamental importance of novel methodologies to characterise ultra-fast events, our solution could be of fundamental use for numerous research labs and industries.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2024

Efficient conversion of syngas to linear α-olefins by phase-pure χ-Fe5C2

Abstract Oil has long been the dominant feedstock for producing fuels and chemicals, but coal, natural gas and biomass are increasingly explored alternatives 1–3 . Their conversion first generates syngas, a mixture of CO and H 2 , which is then processed further using Fischer–Tropsch (FT) chemistry. However, although commercial FT technology for fuel production is established, using it to access valuable chemicals remains challenging. A case in point is linear α-olefins (LAOs), which are important chemical intermediates obtained by ethylene oligomerization at present 4–8 . The commercial high-temperature FT process and the FT-to-olefin process under development at present both convert syngas directly to LAOs, but also generate much CO 2 waste that leads to a low carbon utilization efficiency 9–14 . The efficiency is further compromised by substantially fewer of the converted carbon atoms ending up as valuable C 5 –C 10 LAOs than are found in the C 2 –C 4 olefins that dominate the product mixtures 9–14 . Here we show that the use of the original phase-pure χ-iron carbide can minimize these syngas conversion problems: tailored and optimized for the process of FT to LAOs, this catalyst exhibits an activity at 290 °C that is 1–2 orders higher than dedicated FT-to-olefin catalysts can achieve above 320 °C (refs. 12–15 ), is stable for 200 h, and produces desired C 2 –C 10 LAOs and unwanted CO 2 with carbon-based selectivities of 51% and 9% under industrially relevant conditions. This higher catalytic performance, persisting over a wide temperature range (250–320 °C), demonstrates the potential of the system for developing a practically relevant technology.

Science & Technology - Other Topics↗

DOE OSTI2021

A hybrid optoelectronic Mott insulator

The coupling of electronic degrees of freedom in materials to create “hybridized functionalities” is a holy grail of modern condensed matter physics that may produce versatile mechanisms of control. Correlated electron systems often exhibit coupled degrees of freedom with a high degree of tunability which sometimes lead to hybridized functionalities based on external stimuli. However, the mechanisms of tunability and the sensitivity to external stimuli are determined by intrinsic material properties which are not always controllable. A Mott metal-insulator transition (MIT) is technologically attractive due to the large changes in resistance, tunable by doping, strain, electric fields, and orbital occupancy but not, in and of itself, controllable with light. Here, an alternate approach is presented to produce optical functionalities using a properly engineered photoconductor/strongly correlated hybrid heterostructure. This approach combines a photoconductor, which does not exhibit an MIT, with a strongly correlated oxide, which is not photoconducting. Due to the intimate proximity between the two materials, the heterostructure exhibits giant volatile and nonvolatile, photoinduced resistivity changes with substantial shifts in the MIT transition temperatures. This approach can be extended to other judicious combinations of strongly correlated materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

MaxTech HPWH Using Ultra-low GWP Refrigerant

Heat pump water heaters (HPWHs) are a proven technology for water heating that has been commercialized. The adoption of HPWHs for domestic and commercial water heating is growing rapidly because of superior performance compared with that of alternative water heating methods. Whereas most existing systems use R-134a as a working refrigerant, significant interest exists for deploying low global warming potential refrigerants to minimize environmental impacts.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2021

BETO 2021 Peer Review - Cell Free and Immobilization Technologies (CFIT)

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2023

Cell Free and Immobilization Technologies (CFIT)

Today, several key factors negatively impact the production of fuels and chemicals from renewable sources. Common hindrances in the biological production of biochemicals are: (1) end-product or intermediate toxicity to the microbial biocatalyst, (2) the diversion of carbon to biomass formation, and (3) co-production of undesired byproducts. A particularly attractive alternative is to eliminate the biocatalyst entirely and instead operate the desired metabolic pathways in isolation, thus circumventing the roadblocks of biological toxicity, lower yields, and lack of specificity. However, cell-free enzyme systems still suffer from low productivities owing in part to the effects of free diffusion of intermediates, lack of long term enzyme stability, cofactor cost or inefficient recycling rates, and finally, the cost of enzyme production/purification. This project represents a new effort to propose innovative and cost competitive routes to producing biochemicals from a variety of feedstocks using cell free approaches. These routes will help reduce the current risk and cost associated with classical cell free production. Cell free technologies show promise for application to the production of toxic/inhibitory products or products difficult to separate from microbial growth media and can help reduce the production barriers in multiple areas of biological conversion of feedstocks to biochemicals. More specifically, we are developing new technologies and routes that could be used to produce high value biochemicals such as 2,3 BDO and terpenes (among many others) from biomass derived C5/C6 sugars or lignin but also from waste byproducts such as glycerol. This project will lead to significant innovation and also lead to new concepts and rational design of pathways and enzymes. Within this project, we will develop new metabolic enzyme cascades that will represent natural or artificial combinations of enzymes to produce the desired biochemicals from a variety of feedstocks. We are also developing basic design principals for constructing synthetic metabolons, using fusion proteins and synthetic protein scaffolds, to promote substrate channeling and stability while conserving peak activity. Additionally, our efforts include a techno economic analysis (TEA) of cell free approaches to provide the sensitivities of the process to enzyme loading, activity, pH, reactor volumes, cofactor recycling rates. Finally, we are focusing on further increasing stability, operating lifetime and efficiency of the pathway enzymes by immobilization on support surfaces. We are also focus on immobilizing pathway enzymes or combinations of enzymes on several different conducting polymers and evaluate the effect on stability and operating lifetime. As more combinations become available we will conduct a more systematic study of the means of immobilizing these enzymes. This preliminary work will enable the in-depth study of cofactor recycling at these interfaces using mediators for electron transfer. Taken together, these approaches will enable process intensification, continuous operation, lower capital and separations costs and end-product flexibility, and thus has the potential to contribute significantly to BETO's goals of cost competitive biofuels and bioproducts. To date we have demonstrated 1) the conversion of pyruvate to 2,3 BDO (4 enzymes with cofactor recycling, no additional cofactors needed) at >100g/L (>3g/L/h) using our enzyme tethering approach, 2) Generated mutants of a key redox enzyme with >180- fold improvement in NADH utilization over WT to >85% of NADPH utilization. 3) Produced mevalonate at >10g/L from glucose, limonene at >10g/L from mevalonate and more than >5g/L from glucose with crude enzyme preparations and complete cofactor recycling. 4) successfully generated fully active cross-linked aggregates (CLEAs) of NOX, a cofactor-regenerating water-forming oxidase that is key to our process with increased stability 5) Engineered and identified enzymes able to use the biomimetic cofactor NMN and synthesized new synthetic cofactors.

biocatalysis↗

DOE OSTI2021

Whole-building life-cycle analysis with a new GREET® tool: Embodied greenhouse gas emissions and payback period of a LEED-Certified library

Embodied greenhouse gas (GHG) emissions of building components and buildings operations need to be quantified to holistically address building sustainability. To evaluate embodied GHG emissions of buildings and to provide insights on building materials and building design decisions toward decarbonization, we have recently created a building life-cycle assessment (LCA) module in the widely used Greenhouse gases, Regulated Emissions, and Energy use in Technologies (GREET (R)) LCA model. We applied the GREET building LCA module to examine embodied GHG impacts and the payback period of a LEED (Leadership in Energy and Environmental Design) certified public library in Chicago, USA. We developed localized, detailed life-cycle inventories to address individual building materials used in the library. We expanded the LCA system boundary to include the mechanical, electrical, and plumbing system, as well as refrigerant impacts, which are often ignored in previous studies. Results show that the total embodied GHG emissions are approximately 817 metric tons, or approximately 538 kg/m 2 . Sensitivity analysis highlights the positive role of increasing the use of recycled materials for reducing embodied GHG emissions. Sensitivity analysis on embodied GHG emissions payback periods shows the need to benchmark the embodied and operational carbon performance of buildings for comparison to alternative building designs and sustainability practices. Furthermore, this analysis demonstrates that building LCA models, such as the GREET building LCA module, which addresses embodied and operational GHG emission impacts of whole buildings holistically, could empower building architects, technology developers, manufacturers, and general contractors to address embodied and operational impacts holistically for building sustainability.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2024

Manufacturing Supply Chain Development for Modular Solar-Thermochemical Conversion Platform [Abstract]

We will develop a tunable pulsed electron source capable of generating variable intensity highly-focused electron pulses at high repetition rates. Specifically, we need to demonstrate a high-speed variable electron gun capable of generating a variable intensity electron pulse containing between 102 and 105 electrons with an accelerating voltage of 1kV focused into a spot size <100nm in diameter at with a pulse rate >10MHz (with path to 300MHz). This combined performance cannot be achieved by commercially available electron sources. The primary technology path selected for this work will be to use a photocathode approach, where an easily modulated UV laser is used to stimulate electron emission. The approach utilizes the advances made in the development of the Dynamic TEM (DTEM), though this project will be simpler in that the pulse intensity is lower and there is no requirement for coherency. Alternate paths, including using a traditional electron beam modulated using a v-shaped slit and electrostatically deflecting the beam to adjust intensity; will also be considered for future capabilities. The electron source will then be used generate optically stimulated luminescence (OSL) in lithium fluoride (LiF) substrates to demonstrate the potential for OSL to serve as a basis technology for next generation data storage systems.

42 ENGINEERING↗

DOE OSTI2024

Optically Stimulated Luminescence Data Storage (Abstract)

42 ENGINEERING↗

DOE OSTI2024

Factors that Impact the Redox Kinetics Associated with Sr1-xAxFeO3 (A = Ca, Ba) in Air Separations Technologies

Perovskite oxides, including SrFeO3-δ, have garnered significant interest for their impressive oxygen storage thermodynamics and kinetics. While traditional oxygen production is performed through cryogenic separation methods at the industrial scale, oxygen carrier-based separations have offered an attractive alternative at the modular scale. Perovskites are considered ideal oxygen carriers, with their structural flexibility minimizing both the thermodynamic barrier and the structural strain related to the oxygen uptake/release cycle. Our latest work has identified a few major factors that directly impact the oxygen release thermodynamics and kinetics for Sr1-xAxFeO3-δ (A = Ca, Ba) materials including elemental composition, crystallographic symmetry, surface area, and pretreatment conditions. This presentation will discuss these factors using Sr1¬-xCaxFeO3 and Ba1-xSrxFeO3 to illustrate their individual and collective impacts on the design of high-performance oxygen carriers when operating at 300-700 °C. Additionally, we will discuss how each of these factors can be leveraged for the numerous catalytic applications also dependent on the redox properties of mixed metal oxides.

Popczun, Eric↗

DOE OSTI2021

Electric Vehicle Charging Infrastructure Trends from the Alternative Fueling Station Locator: Third Quarter 2020

The U.S. Department of Energy’s Alternative Fueling Station Locator contains information on public and private non-residential alternative fueling stations in the United States and Canada and currently tracks ethanol (E85), biodiesel, compressed natural gas, electric vehicle (EV) charging, hydrogen, liquefied natural gas, and propane stations. Of these fuels, EV charging continues to experience rapidly changing technology and growing infrastructure. This report provides a snapshot of the state of EV charging infrastructure in the United States in the third calendar quarter of 2020. Using data from the Station Locator, this report breaks down the growth of public and private charging infrastructure by charging level, network, and location. Additionally, this report measures the current state of charging infrastructure compared with the amount projected to meet charging demand by 2030. This information is intended to help transportation planners, policymakers, researchers, infrastructure developers, and others understand the rapidly changing landscape for EV charging. This is the third report in a new series. Reports for the first two calendar quarters of 2020 can be found in the publication databases of the Alternative Fuels Data Center and the National Renewable Energy Laboratory.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2021

Electric Vehicle Charging Infrastructure Trends from the Alternative Fueling Station Locator: Second Quarter 2020

The U.S. Department of Energy’s Alternative Fueling Station Locator contains information on public and private non-residential alternative fueling stations in the United States and Canada and currently tracks ethanol (E85), biodiesel, compressed natural gas, electric vehicle (EV) charging, hydrogen, liquefied natural gas, and propane stations. Of these fuels, EV charging continues to experience rapidly changing technology and growing infrastructure. This report provides a snapshot of the state of EV charging infrastructure in the United States in the second calendar quarter of 2020. Using data from the Station Locator, this report breaks down the growth of public and private charging infrastructure by charging level, network, and location. Additionally, this report measures the current state of charging infrastructure compared with the amount projected to meet charging demand by 2030. This information is intended to help transportation planners, policymakers, researchers, infrastructure developers, and others understand the rapidly changing landscape for EV charging. This is the second report in a new series. The first report for the first calendar quarter of 2020 can be found in the publication databases of the Alternative Fuels Data Center and the National Renewable Energy Laboratory.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2021

Electric Vehicle Charging Infrastructure Trends from the Alternative Fueling Station Locator (Q4 2020)

The U.S. Department of Energy’s (DOE’s) Alternative Fueling Station Locator contains information on public and private non-residential alternative fueling stations in the United States and Canada and currently tracks ethanol (E85), biodiesel, compressed natural gas, electric vehicle (EV) charging, hydrogen, liquefied natural gas, and propane stations. Of these fuels, EV charging continues to experience rapidly changing technology and growing infrastructure. This report provides a snapshot of the state of EV charging infrastructure in the United States in the fourth calendar quarter of 2020 (Q4). Using data from the Station Locator, this report breaks down the growth of public and private charging infrastructure by charging level, network, and location. Additionally, this report measures the current state of charging infrastructure compared with the projected amount needed to meet charging demand by 2030. This information is intended to help transportation planners, policymakers, researchers, infrastructure developers, and others understand the rapidly changing landscape for EV charging. This is the fourth report in a series. Previous reports for the first (Q1), second (Q2), and third (Q3) calendar quarters of 2020 can be found in the Alternative Fuels Data Center (AFDC) and National Renewable Energy Laboratory (NREL) publication databases.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2024

Train small, model big: Scalable physics simulators via reduced order modeling and domain decomposition

Numerous cutting-edge scientific technologies originate at the laboratory scale, but transitioning them to practical industry applications is a formidable challenge. Traditional pilot projects at intermediate scales are costly and time-consuming. An alternative, the pilot-scale model, relies on high-fidelity numerical simulations, but even these simulations can be computationally prohibitive at larger scales. To overcome these limitations, we propose a scalable, physics-constrained reduced order model (ROM) method. The ROM identifies critical physics modes from small-scale unit components, projecting governing equations onto these modes to create a reduced model that retains essential physics details. We also employ Discontinuous Galerkin Domain Decomposition (DG-DD) to apply ROM to unit components and interfaces, enabling the construction of large-scale global systems without data at such large scales. Here this method is demonstrated on the Poisson and Stokes flow equations, showing that it can solve equations about 15–40 times faster with only ~1% relative error. Furthermore, ROM takes one order of magnitude less memory than the full order model, enabling larger scale predictions at a given memory limitation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

Cataloging US state policy patterns towards microgrid deployment

Frequent extreme weather events have called for rigorous and timely efforts for alternative non-wire solutions. These efforts are getting more widespread to offer a perfect alternative as the conventional grid becomes progressively less resilient. One of these solutions is microgrids that can disconnect from the grid and offer grid resilience during an outage. While this technology is still finding its footing in the industry, states across the US are employing policy patterns and forms of instruments to support its deployment. This study includes a systemic review of the US by conducting a binary analysis of all 50 states (including Washington D.C, excluding other US territories) using seven variables. The results show four major policy approaches to microgrids: i) supporting microgrids through a definitive legislative activity leading to further policy action; ii) direct efforts from the public utilities commissions without a concrete legislative push; iii) initiatives from institutions other than the commissions; and lastly, iv) self-initiated community and private consumer efforts. The results help understand what policy instruments are being used in each of these patterns to support this niche technology that still faces regulatory challenges.

Furqan, Maham↗

DOE OSTI2023

Intersubband Transitions in Lead Halide Perovskite-Based Quantum Wells for Mid-Infrared Detectors

Due to their excellent optical and electrical properties as well as versatile growth and fabrication processes, lead halide perovskites have been widely considered as promising candidates for green energy and applications related to optoelectronics. Here, we investigate their potential applications at infrared wavelengths by modeling the intersubband transitions in perovskite-based quantum well systems. Both single-well and double-well structures are studied, and their energy levels as well as the corresponding wave functions and intersubband transition energies are calculated by solving the one-dimensional Schrödinger equations. Via adjustment of the quantum well and barrier thicknesses, the intersubband transition energies can be tuned to cover a broad infrared wavelength range. We also find that the lead halide perovskite-based quantum wells possess high absorption coefficients. In conclusion, the widely tunable transition energies and high absorption coefficients of the perovskite-based quantum well systems, combined with their unique material and electrical properties, may enable an alternative material system for infrared photodetector applications.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗