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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

A New Gold Mine? Achieving HVAC Energy Efficiency Through a System Metric

Washington State's Commercial Energy Code adopted a new energy metric called HVAC Total System Performance Ratio (TSPR) in 2019, a first in the codes world to regulate HVAC system efficiency. TSPR is a ratio of annual heating and cooling loads to the annual carbon emissions associated with the energy consumed by the HVAC system. TSPR provides a performance-based solution to evaluate and improve the overall HVAC design. The TSPR metric and its companion calculation tool were developed by Pacific Northwest National Laboratory (PNNL) with support from U.S. Department of Energy (DOE), Northwest Energy Efficiency Alliance (NEEA) and the City of Seattle. The new metric represents a significant shift in how HVAC design will meet code requirements. Utility programs can also leverage TSPR as a measure to determine energy savings and incentive amounts for HVAC retrofits. This paper describes the efforts by NEEA and its collaborators to prepare the market for TSPR adoption in code. This paper provides the pilot projects led by University of Washington Integrated Design Lab (IDL) to understand potential issues that could be faced by early adopters. This paper also covers how training and outreach provide engagement opportunities that can streamline code compliance, help address issues faced by early adopters and promote participation in utility programs. As Washington State works on the goals of 70% energy reduction and zero fossil-fuel greenhouse gas emission homes and buildings by the year 2031 , system level performance metrics will likely become increasingly more necessary and prevalent. This paper concludes that the HVAC TSPR requirement helps familiarize the HVAC industry with this approach and helps Washington achieve its long-term goals.

Liu, Bing↗
DOE OSTI2026

Zero-CO Residential Natural Gas Furnace

Residential natural gas furnaces are widely used in the US homes. Manufacturers dedicate significant design and testing resources to meet requirements of design standards. One area of these standards is controlling flue gas carbon monoxide (CO) emissions. To more effectively reduce CO emissions at the flue, we developed a novel catalyst-assisted approach that integrated a low Pt/Rh loading acidic gas reduction (AGR) catalyst with three-way catalyst (TWC) or diesel oxidation catalyst (DOC) components. Compact catalysts were fabricated and assembled into tubular components, which can be seamlessly incorporated into the primary heat exchanger of a representative commercially available condensing furnace. The retrofitted furnace was demonstrated and tested following ANSI/ASHRAE Standard 103-2017. Experimental results showed that both AGR/TWC and AGR/DOC configurations achieved near-zero CO emissions under steady-state and cold-start conditions, compared with up to 500 ppm at a cold start and 17 ppm in a steady state in the OEM furnace. The catalyst-assisted furnaces also exhibited an annual fuel utilization efficiency improvement of more than 1.5% relative to the baseline unit, with a manageable pressure drop of 2.0−2.5 in. of water column. These results demonstrate that the catalyst-assisted approach can effectively eliminate CO emissions and improve energy efficiency. The technology has broad applicability for residential and commercial gas-fired heating systems.

Gao, Zhiming [ORNL] (ORCID:0000000271397995)↗
DOE OSTI2021

Interplay of Bright Triplet and Dark Excitons Revealed by Magneto‐Photoluminescence of Individual PbS/CdS Quantum Dots

Abstract A low‐temperature polarization‐resolved magneto‐photoluminescence experiment is performed on individual PbS/CdS core/shell quantum dots (QDs). The experiment enables a direct measurement of the exciton Landé g factor and the anisotropic zero‐field splitting of the lowest emissive bright exciton triplet in PbS/CdS QDs. While anisotropic splittings of individual QDs distribute randomly in 104—325 μeV range, the exciton Landé g factors increase from 0.95 to 2.70 as the emission energy of the QD increases from 1.0 to 1.2 eV. The tight‐binding calculations allow to rationalize these trends as a direct consequence of reducing a cubic symmetry of QD via addition/removal of a few (<70) atoms from the surfaces of the PbS core. Furthermore, it is observed that while right ( σ + ) and left ( σ − ) circularly polarized photoluminescence (PL) peaks split linearly with magnetic field as expected for Zeeman effect, the energy splitting between X and Y linearly polarized PL peaks remains nearly unchanged. The theoretical study reveals rich and complex magnetic field‐induced interplay of bright triplet and dark exciton states explaining this puzzling behavior. These findings fill the missing gaps in the understanding of lead salt QDs and provide foundation for development of classical and quantum light sources operating at telecommunication wavelengths.

Kim, Younghee↗
DOE OSTI2022

Photovoltaic windows cut energy use and CO 2 emissions by 40% in highly glazed buildings

Buildings account for 30% of global energy use. The architectural trend across building sectors is toward more glass despite higher energy use and carbon emissions than opaque cladding alternatives. Numerous window technologies - low-emissivity coatings, triple glazing, dynamic tinting, and the more recently developed photovoltaic glass - have emerged in the last two decades as approaches to reduce building energy. However, a comprehensive understanding of where and how these window technologies can be installed to enable optimal energy savings under different climate conditions remains limited. Here we test window technologies using thousands of macroscale building-energy simulations for different climate zones and building designs to evaluate the associated net energy use and carbon-emissions reduction potential. Novel window technologies, especially photovoltaic windows with high thermal performance, offer energy savings in all climates, ranging from 10,000-40,000 GJ per year over substandard windows for a typical office building, resulting in up to 2,000 tons of annual CO 2 emissions reduction. Highly glazed, net-zero buildings are achievable via photovoltaic windows when combined with careful geometric considerations.

14 SOLAR ENERGY↗
DOE OSTI2021

Carbon‐Neutral Pathways for the United States

Abstract The Intergovernmental Panel on Climate Change (IPCC) Special Report on Global Warming of 1.5°C points to the need for carbon neutrality by mid‐century. Achieving this in the United States in only 30 years will be challenging, and practical pathways detailing the technologies, infrastructure, costs, and tradeoffs involved are needed. Modeling the entire U.S. energy and industrial system with new analysis tools that capture synergies not represented in sector‐specific or integrated assessment models, we created multiple pathways to net zero and net negative CO 2 emissions by 2050. They met all forecast U.S. energy needs at a net cost of 0.2–1.2% of GDP in 2050, using only commercial or near‐commercial technologies, and requiring no early retirement of existing infrastructure. Pathways with constraints on consumer behavior, land use, biomass use, and technology choices (e.g., no nuclear) met the target but at higher cost. All pathways employed four basic strategies: energy efficiency, decarbonized electricity, electrification, and carbon capture. Least‐cost pathways were based on >80% wind and solar electricity plus thermal generation for reliability. A 100% renewable primary energy system was feasible but had higher cost and land use. We found multiple feasible options for supplying low‐carbon fuels for non‐electrifiable end uses in industry, freight, and aviation, which were not required in bulk until after 2035. In the next decade, the actions required in all pathways were similar: expand renewable capacity 3.5 fold, retire coal, maintain existing gas generating capacity, and increase electric vehicle and heat pump sales to >50% of market share. This study provides a playbook for carbon neutrality policy with concrete near‐term priorities.

Williams, James H.↗
DOE OSTI2022

3.5 kW/in3 Planar Coupled Inductor Design and Optimization for a 50 kW 3-level Four-Switch Buck-Boost (3L-FSBB) Converter

Planar magnetics design has been widely used in power electronics field because of the low profile, ease of manufacturability, and high power density. This paper first proposes a 3-level four-switch buck-boost (3L-FSBB) converter for the dc-dc applications where the zero common-mode (CM) voltage emissions, step-up and step-down are all required. With the consideration of power density, efficiency, and cost, a 15oz heavy copper coupled inductor for 3-level FSBB converter was designed and optimized with the low-cost commercial core and planar windings. According to the soft-switching quadrangle modulation for 3-L FSBB, the turns number and stacked core number are optimized first. And then, a two-board design is proposed to reduce the fringing effect and improve the thermal performance. Finally, a 75 kVA two-stage ac-dc-dc converter including a 3-level FSBB converter was built to verify the electrical design.

Cao, Yuliang↗
DOE OSTI2022

Kinetics and Reactor Modeling of VFA Ketonization for Sustainable Aviation Fuel Production

Ketonization of volatile fatty acids (VFAs) produced via arrested methanogenesis of wet waste represents the only unit operation of wet waste upgrading to sustainable (net-zero or negative life cycle CO2 emissions) aviation fuel not currently in industrial practice. Ketone product yields of close to 100% have been obtained during gas-phase reactions of VFAs over oxide catalysts at the laboratory scale, but design of an industrial ketonization reactor requires understanding of the impacts of reactant and product partial pressures, deactivation, and heat and mass transport phenomena on observed ketonization rates. Our work leverages rigorous kinetic analysis of ketonization processes to inform reactor scale-up efforts through packed-bed reactor modeling. We first present results of a kinetic study of ketonization of a model VFA, hexanoic acid, over an industrial ZrO2 catalyst performed in a packed-bed microreactor in conditions free of significant heat or mass transfer gradients. Major findings of the analysis include: (i) hexanoic acid saturates all catalyst active sites at relatively low partial pressure (~10 kPa) and (ii) ketonization products 6-undecanone, water, and CO2 inhibit reaction rates. Kinetic data are used to fit a rate expression quantifying the functional dependence of ketonization rate on partial pressures of VFA reactants and ketone, water, and CO2 products. A packed-bed reactor model describing vapor-phase hexanoic acid ketonization over ZrO2 extrudate catalysts is developed based on the kinetic model. The effects of (i) bed- and pellet-scale mass- and heat-transfer limitations and (ii) axial pressure drop guide our development of recommendations for optimal sizing, temperature, and influent flow composition of an industrial-scale ketonization reactor. The quantitative understanding of VFA ketonization developed in this study represents an advance toward derisking the VFA ketonization step of wet waste upgrading to sustainable aviation fuel.

biojet↗
DOE OSTI2024

Integrated protonic ceramic electrochemical cell for sustainable energy economy using water-energy nexus framework

Reliance on fossil fuels will continue for the next decades even though there are global pushes away from it to mitigate the overarching climate challenge, most especially by its highest consumers and availability. While there is a hastening global shift away from fossil fuel, integrating its assets into this technology helps limit the risk and future losses of stranded assets and reduce the cost of investment in the new technologies. Moreover, the generation of electricity from intermittent renewable sources like solar and wind has witnessed a significant surge in recent years, leading to a pressing demand for practical energy storage systems. Electrical energy storage is anticipated to play a pivotal role in the future global energy system, facilitating load-leveling operations to support the greater integration of renewable and distributed generation. Reversible electrochemical cells (RECs) offer a promising option for addressing the fossil fuel assets integration and energy storage challenges through the interconversion between electrical and chemical energy and concurrent utilizing carbon emission. In their electrolysis mode, the RECs convert electricity into durable, storable, and portable valuable chemical fuels such as syngas and methane. Conversely, the produced chemical fuels can be used as reactants in the fuel cell mode to generate electricity on demand with minimal (hydrocarbons) or zero when H2 or NH3 is used emissions. However, a challenging goal for this type of technology remains to achieve optimal operation and high roundtrip efficiencies, which has hindered the deployment of previous electrochemical cells. This dissertation demonstrates how reversible protonic ceramic electrochemical cells (RePCECs) can be integrated with fossil fuel power plants and renewable energy sources as a potential energy storage system. In this work, integrated RePCEC systems are designed and examined using computational modeling at scales to determine appropriate system configurations and operating conditions that achieve high roundtrip efficiencies. Cell level design of the PCEC is the first approach, several cells are assembled for the stack level model that is integrated into combined cycle powerplant and solar photovoltaic for the system level model. After critical literature review, this answered the operational and integration research questions proposed to address these challenges. The designed systems perform two functions, utilizing captured CO2 and storing renewable energy through co-electrolysis of steam and CO2. The co-electrolysis reaction involves endothermic water electrolysis and exothermic methanation reaction. To enhance high roundtrip efficiency, there is a need for thermal balance and management in the electrolysis mode. This involves operating the RePCEC stack under conditions that favor methane production to balance out heat needed by water electrolysis, it crucial for the RePCEC system operation. Methanation is enhanced by low temperatures. Leveraging on fabricated BCZYYb-electrolyte RePCEC, the cell model designed revealed that the optimum temperature for methane production is 450℃ at atmospheric pressure. Thus, to achieve optimum system performance, operating in the temperature range 450-525℃ is recommended at the given configuration, combining between the optimum temperature for methane production and temperature for the optimum stack roundtrip efficiency. Configuration with carbon capture system and purge stream is the optimum configuration from the seven conceptualized and evaluated. The modeling outcomes include a thermodynamic examination of integrated RePCEC systems, calibration of cell and stack level models, and steady-state simulation and integration into a 600MW combined cycle power plant retrofitted with two two-stage membrane-based carbon capture system and a wastewater treatment and recovery unit. At 100% powerplant loading, the stack and system roundtrip efficiencies are 72% and 51.37% respectively. Adding a purge stream for produced hydrogen at the system downstream improves the efficiencies to 74 and 55.48% respectively. At atmospheric pressure and 525℃, the system model suggests that a stack roundtrip of 82% is achievable, and overall system efficiency increases by reducing the energy consumption by the balance of plant components for steam generation and storage. Economic analysis of the process gives levelized cost of methane as $2.24/MMBtu lower than the conventional production route that range between $3.46/MMBtu and $9.85/MMBtu. The lifecycle analysis shows that the global warming potential for the production of methane and hydrogen from the RePCEC system is 3.83 kg CO2 eq which is lower than 9.35 kg CO2 eq emission during steam methane reforming for hydrogen production. This answered both the environmental and economic concerns in the raised research question. The proposed RePCEC configuration and analysis carried out in this dissertation to address the surge in renewable energy and challenges with PCEC technology hold significant potential in achieving large-scale energy storage while simultaneously reducing carbon emissions. These advancements, coupled with suitable governmental policies and incentive programs, have the potential to economically disrupt the natural gas industries by using RePCEC systems for methane production, thereby making them more favorable for eventual implementation and commercialization.

25 ENERGY STORAGE↗
DOE OSTI2021

Net-Zero Carbon Microgrids

The microgrid concept has been effective in creating aggregations of distributed energy resources—generation, storage and loads—for resiliency, in the form of energy security. The success of microgrids in bringing energy security to a wide range of customers—from individual residences to commercial and industrial installations to military bases—has been exemplified during power disruptions and extended outages due to extreme weather events, cybersecurity attacks, and equipment failures. Now microgrids have an opportunity to meet the challenges of climate change and contribute to a carbon-free power delivery system. The transition to net-zero starts within microgrids themselves. In fact, today’s microgrids are largely dominated by generators using fossil fuels, natural gas and diesel, with high greenhouse gas emissions. In short, the transition to net-zero means replacing fossil fueled generators with renewable generation in microgrids. This transition is extended by including new dispatchable generation technologies that are 100% carbon-free and that offer additional advantage of a more-dependable and sustainable source of energy and power. Basically, the decarbonization of microgrids requires three elements: 1) maximizing generation from renewable energy resources, 2) management of storage and flexible loads to balance the variability and intermittency of renewable energy resources, and 3) introducing new clean power sources, including hydrogen-based generation and small modular reactors. This report affirms a need for specific focus by governmental agencies at national, regional, and local levels to establish technology, policy, and investment in this area. The intention of the Net-Zero Microgrid (NZM) Program is to inform these constituencies with cross-cutting research and tools for the reduction of GHG in microgrids – to net-zero in the near term eventually to zero in the longer term. The NZM Program is committed to achieving decarbonization for resiliency and for providing clean energy at the local or distribution level, from remote communities to underserved communities, and large industrial and military facilities. The NZM Planning and Design Platform is a core tool to be developed as an early deliverable of the NZM Program because only a fully integrated microgrid-design approach will ensure maximum carbon reduction in energy production.

13 HYDRO ENERGY↗
DOE OSTI2022

Techno-Economic Evaluation of Strategies to Approach Net-Zero Carbon Sustainable Aviation Fuel via Woody Biomass Gasification and Fischer-Tropsch Synthesis

Reducing the carbon dioxide (CO2) emissions from the transportation industry is a key target for achieving global net-zero carbon goals. Wide-spread electrification, efficient engine design, and alternative fuel implementations have been introduced for light-duty vehicles and are projected to significantly reduce light-duty emissions in the near future. Conversely, the aviation sector contributes considerably towards transportation-based carbon emissions, but current projections do not show substantial reductions in carbon emissions over time. Challenges for the aviation sector include low compatibility with electrification, relative inflexibility to variations in fuel properties, and requirement of high energy density fuels. Thus, identifying pathways to decarbonize the aviation sector via liquid low- or net-zero carbon biofuels that are compatible with current aviation infrastructure is crucial. This work investigates the economic feasibility of approaching net-zero carbon sustainable aviation fuel (SAF) from woody biomass via gasification and Fischer-Tropsch synthesis. In doing so, this assessment identifies the economic opportunities and trade-offs of several carbon mitigation strategies coupled with renewable resource interventions required to approach net-zero carbon fuels via biomass. Renewable natural gas and green hydrogen utilization strategies are assessed to examine the impact of fuel yield improvements versus renewable resource cost. Additionally, both carbon capture and sequestration (CCS) and carbon capture and utilization (CCU) are considered in this analysis to help mitigate carbon loss to the atmosphere. Each scenario was assessed on cost, carbon efficiency, energy efficiency, and overall technology-readiness level (TRL). The results of this analysis show that renewable natural gas, green hydrogen, and CCS can be viewed as a low-cost, near-term carbon abatement strategies. However, in the long-term, deployment of more expensive and less technologically mature CCU technologies can make use of point sources of CO2 to boost overall fuel production.

aviation fuel↗
DOE OSTI2024

Long-term impact of electrification and retrofits of the U.S residential building in diverse locations

The U.S. buildings sector contributes 30% of operational carbon emissions, with residential buildings accounting for 56%. Reducing residential carbon emissions is crucial for achieving net-zero carbon goal. While many studies examine energy efficiency retrofit (EER) and electrification, few explore their long-term impacts across diverse climates and dynamic grid clean energy penetrations, as well as their economic effects on households. Here, this study proposes a method to assess how EER and electrification affect long-term decarbonization and economics across different climates, focusing on carbon emissions, energy burden (the percentage of household income spent on energy), and payback period in four locations: Tampa, San Diego, Denver, and Great Falls. The study also introduces the concept of implicit energy burden by considering investment costs. Results show that while electrification can reduce long-term emissions with increased clean energy penetration, it may not always achieve decarbonization due to mismatches between clean energy availability and demand. In cooling-dominant locations, electrification lowers energy burden and peak demand, but in heating-dominant locations, it increases energy burden to 8.24%, raises peak demand by 632.78%, and shifts it from summer to winter. After integrating investment costs, the implicit energy burden can reach 8.35% in cold climates. For already highly electrified buildings in Denver and Great Falls, the payback period of EER measures can be shortened by up to 48.98%. The study highlights a tradeoff between decarbonization and energy burden alleviation, showing that while EER measures can reduce the energy burden, they only achieve one-quarter of the carbon emission reduction of electrification.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2020

Nickel(II) Metal Complexes as Optically Addressable Qubit Candidates

The inherent atomic level structural control of synthetic chemistry enables the creation of qubits, the base units of a quantum information science system, designed for a target application. For quantum sensing applications, enabling optical read-out of spin in tunable molecular systems, akin to defect-based systems, would be transformative. This approach would bring together molecular tunability with optical read-out technology. In theory, nickel ions in octahedral symmetry meet all the criteria for optical readout of spin. Yet, to the best of our knowledge, there are no pulse EPR studies on Ni 2+ molecules. We identified two compounds featuring highly symmetric Ni 2+ centers, thereby engendering weak zero-field splitting to enable EPR addressability:[Ni(phen) 3 ](BF 4 ) 2 (1) and [Ni(pyr 3 ) 2 ](BF 4 ) 2 (2) (phen = 1,10-phenanthroline; pyr 3 = tris-2-pyridyl-methane). Crucially, these complexes feature the requisite strong field ligands to enable emission for optical addressability. We extracted axial zero-field splitting parameters of D = +0.9 cm –1 and +2.7 cm –1 for 1 and 2, respectively, enabling pulse EPR measurements. Both compounds produce emission at λ max = 938–944 nm. Furthermore, the aggregate of these results expands the catalogue of qubit materials to Ni 2+ -based compounds and offers a future pathway for optical readout of these molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Tierra del Fuego Case Study Capacity Expansion Analysis

This case study, developed by Net Zero World Initiative and the Government of Argentina, examines least-cost decarbonization pathways for Tierra del Fuego, Argentina, utilizing renewable energy, energy storage, hydrogen, and other decarbonization technologies. Being the second largest natural gas producing province in Argentina, Tierra del Fuego has historically relied on natural gas for their energy sector needs. As they look at possible decarbonization pathways, they face challenges due to extreme weather conditions, isolation from the mainland, and low population density. The study utilizes the Engage web application for capacity expansion modeling, addressing both business-as-usual (BAU) and accelerated decarbonization scenarios, with varying degrees of electrification and carbon emission constraints. Key findings reveal that an interconnection with the mainland, high contribution of wind energy development on Tierra del Fuego, energy storage, and hydrogen, coupled with energy-efficient electrification technologies (such as heat pumps and electric vehicles), emerge as the most cost-effective solutions to decarbonize, significantly reducing carbon emissions and total system energy costs. The study explores self-generation and interconnection alternatives, demonstrating the economic advantage of an interconnection of Tierra del Fuego with the mainland, as an alternative to 100% local generation. Sensitivity analyses on wind data sources and temporal resolutions, as well as projected natural gas prices, highlight the influence of external factors on the feasibility of decarbonization pathways. Challenges identified include the practicality of phasing out natural gas, economic uncertainty, cost implications of long-term storage technologies as wind energy increases, and geographical limitations for wind generation. The case study concludes that while substantial emissions reductions can be achieved by 2050, and be competitive with conventional pathways, achieving a full 100% decarbonization by 2050 would entail higher costs, particularly due to the significant reliance on storage solutions with higher contribution of wind energy. The analysis offers valuable insights for policymakers and stakeholders in Argentina's energy sector, emphasizing the importance of strategic planning, investment in renewable energy and storage technologies, and careful consideration of local conditions in the transition towards Net Zero targets.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2024

Sustainable Aviation Fuel State-of-Industry Report: Hydroprocessed Esters and Fatty Acids Pathway

Climate change is a pressing issue that requires immediate and decisive action to ensure a sustainable future. To reduce CO 2 emissions and speed up the transition to net-zero aviation, the Biden administration has launched the "Sustainable Aviation Fuels (SAF) Grand Challenge" to scale up production of SAF. The challenge aims to achieve 20% reduction in aviation emissions by producing 3 billion gallons per year (BGPY) of SAF by 2030 and to meet 100% of aviation fuel demand by producing 35 BGPY of SAF by 2050. In this report, we provide an overview of the current state of the hydroprocessed esters and fatty acids (HEFA) SAF industry, guided by the perspectives of the interviewed experts. Currently, the HEFA pathway is the only commercially deployed method to produce significant amounts of SAF. As a result, SAF produced via the HEFA pathway is expected to make the largest contribution to achieving the 2030 production target and play a key role in boosting and establishing the SAF market. Announced SAF's total capacity, including alcohol-to-jet, FT, and power-to-liquid facilities, is expected to reach 2 BGPY by 2030 (1), with the expected from HEFA. Total HEFA capacity, including construction and planned projects, is expected to reach about 9 BGPY by 2030; if completely executed, this would contribute to renewable diesel (RD) and SAF. The production ratio of SAF and RD will depend on market conditions, incentives, and the capabilities of facilities. While some stakeholders believe that the 2030 goal may be achieved solely via HEFA, others believe that overly relying on HEFA may be detrimental to the development of other necessary pathways to meet 2050 goals. Our conclusion is that the HEFA pathway alone will not be sufficient to reach the 2030 target. It is crucial to implement additional pathways to reach the goal. This report conducts a comprehensive analysis and evaluation of the HEFA SAF value chain. Our aim is to provide current status of the industry and to identify potential challenges that could hinder the commercial production and use of SAF produced through the HEFA pathway. We have had extensive discussions, consultations, and collaborative sessions with stakeholders in the HEFA SAF value chain, including HEFA feedstocks, potential volume of HEFA SAF, economic and sustainability metrics when compared to petroleum, and assessment of the HEFA SAF industry's ability to grow and contribute to achieving the "SAF Grand Challenge." Since the HEFA pathway produces both SAF and RD, this report compares both pathways: HEFA to SAF and HEFA to RD.

09 BIOMASS FUELS↗
DOE OSTI2025

Structural Diversity and Tunable Emission in Hybrid Organic–Inorganic Copper(I) Bromides

Recently, hybrid organic−inorganic copper(I) metal halides have attracted global attention due to their intriguing optical properties and low-cost solution processability. In this work, we report three hybrid organic−inorganic copper(I) bromides, [TMPA] 2 [Cu 2 Br 4 ], [TMPA] 4 [Cu 6 Br 10 ], and [TMPA] 2 [Cu 4 Br 6 ], synthesized through a slow evaporation method using trimethylphenylammonium (TMPA + ) as the organic cation. By precise control of the CuBr and TMPABr precursors, different copper halide [Cu 2 Br 4 ] 2− , [Cu 6 Br 10 ] 4− , and [Cu 4 Br 6 ] 2− structural units can be obtained. [TMPA] 2 [Cu 2 Br 4 ], [TMPA] 4 [Cu 6 Br 10 ], and [TMPA] 2 [Cu 4 Br 6 ] demonstrate distinct blue, orange, and greenish-yellow light emission, respectively. The first two compounds have zero-dimensional (0D) crystal structures in centrosymmetric triclinic space group P-1 and monoclinic space group P2 1 /n. In contrast, [TMPA] 2 [Cu 4 Br 6 ] features a unique one-dimensional (1D) structure and crystallizes in the centrosymmetric monoclinic space group P2 1 /c. Consequently, the observed greenish-yellow emission of [TMPA] 2 [Cu 4 Br 6 ] is also unique, in contrast to the typical orange-red emission of 0D [Cu 4 Br 6 ]-based compounds. This work provides insights into the design of copper halide light emitters and emphasizes the influence of structural dimensionality on photoluminescence. The tunable optical properties suggest the potential of these materials for multicolor photopatterning, information encryption, and anticounterfeiting applications.

Anions↗
DOE OSTI2025

Calculating Methane Emissions from Offshore Facilities Using Bottom-Up Methods

With changing demands in regulation, understanding methane emissions from offshore oil and gas production infrastructure has become increasingly important. Reported emissions from facilities in the Gulf of Mexico range from zero to thousands of tons of methane per hour, but these is currently no clear understanding of how this range compares to expected emissions from normally operating facilities. To generate realistic emission estimates, we create two bottom-up models that simulate emissions from facilities operating in the Gulf of Mexico. We estimate type 1 prototypical facilities (typically unmanned, older, lower-producing platforms in shallow water with little processing equipment, compressors, or storage tanks) to emit an average of 13 kg CH 4 h −1 , which corresponds to a loss of 2.7% of the average facility production. Type 2 prototypical facilities (continuously manned, higher production and operate in deeper water with processing equipment, oil storage tanks, compressors and power generation) emit an average of 88 kg CH 4 h −1 , which corresponds to a loss of 2.5% of production. The average measured emission from type 1 facilities was 18 kg CH 4 h −1 with a median production loss estimated at 8%. The average measured emission from type 2 facilities was 36 kg CH 4 h −1 with a median production loss estimated at 2.4%. Using emission factors that consider the long-tail emission distribution partly reconciles the difference between modelled and measured emission estimates, but we suggest the current the fugitive emission estimate may be an underestimate and more data on the number and size of fugitive emissions could explain differences between the modelled and measured emission estimate. We suggest the bottom-up approach described here that uses production data coupled with facility equipment could be used to identify facilities that have abnormally large measured emissions, caused by methodological failure or larger than expected fugitive emissions, which should be targeted for further evaluation resulting in remeasurement or identification of source type so that a more accurate estimates can be made on the absolute emission.

bottom-up↗
DOE OSTI2022

Intervalley electron-hole exchange interaction and impurity-assisted recombination of indirect excitons in WS 2 and WSe 2 monolayers

The variety of excitonic states in tungsten-based dichalcogenide monolayers stems from unique interplay between the spin and valley degrees of freedom. One of the exciton species is the indirect exciton (momentum or valley dark), which is responsible for a series of resonances when the monolayer is charge neutral. We investigate the short-range electron-hole exchange interaction of the indirect exciton, as well as its recombination mechanism mediated by impurities. The analysis provides thorough understanding of the energy and polarization of the zero-phonon indirect exciton resonance in the emission spectrum.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Status Report 2: Advanced Nuclear Reactors Utilized for Synthetic Fuel Creation

Synthetic fuels (synfuels) are hydrocarbon fuels that source energy from electricity. Synfuels have the potential to significantly reduce greenhouse gas emissions throughout the transportation sector. To achieve this substantial reduction in greenhouse gas emissions, the electricity must be sourced from zero- or near-zero-carbon fuel sources such as solar, wind, hydroelectricity, and nuclear power. Synfuels are produced from a combination of carbon and hydrogen sources. Hydrogen can be sourced from water electrolysis with near-zero-carbon electricity and heat (e.g., nuclear), while carbon dioxide can be sourced from ethanol and ammonia plants. In the hydrocarbon fuel synthesis process, hydrogen and carbon dioxide can be reacted to produce carbon monoxide and water, via the so-called reverse watergas shift reaction. Carbon monoxide can then react with additional hydrogen to form hydrocarbons, with carbon chains ranging from C1–C30 in the reaction known as the Fischer-Tropsch (F-T) synthesis reaction. The synthesized hydrocarbon molecules can then be hydro-processed with additional hydrogen and distilled into different carbon chain lengths so as to be compatible with existing conventional gasoline, jet, and diesel fuels. Carbon-free synfuel production comes with a “green premium” over the manufacture of identical products via conventional fossil fuels. Reports from Argonne National Laboratory (ANL) reveal that hydrogen costs dominate the cost of carbon-free synfuel production. This suggests that for the cost of green synfuel to approach that of conventional petroleum fuel, the cost of hydrogen must be approximately $\$1$/kg. Of the primary low-carbon energy sources, only nuclear carries the potential to produce hydrogen at below $\$2$/kg. (Still a bit above the lofty $\$1$/kg goal, but perhaps manageable). To further identify the potential for creating low-cost synfuels capable of competing with legacy technologies, the Department of Energy Office of Nuclear Energy has funded a multi-program, multi-lab effort among ANL, Idaho National Laboratory (INL), the Integrated Energy Systems (IES) program, and the Light Water Reactor Sustainability (LWRS) program. This collaboration effort will determine the possibility of using current and next generation nuclear reactors to create low-cost carbon-free synfuels for sale in the U.S. energy and commodities market.

10 SYNTHETIC FUELS↗