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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Impacts of the morphology of new neighborhoods on microclimate and building energy

In anticipation of emerging global urbanization and consequent increases in energy use and carbon dioxide emissions, better understanding and quantification of climate effects on energy use in cities are needed, requiring coordinated research into large-scale, regional, and microclimate impacts to and from the city structure. The methodology described here addresses this need by (1) demonstrating a process for creating and testing example morphologies for new neighborhoods for their impact on local and regional meteorology within a two-way-coupled four-domain nested mesoscale weather model (6 km horizontal resolution outer domain, 90 m horizontal innermost domain) and (2) allocating resulting building-level meteorological profiles to each building in a neighborhood for parallel computation of building-by-building energy use. Our Chicago Loop test case shows that the morphology of even a small new added development to a neighborhood affects not only its own microclimate, but also the microclimate of the original neighborhood to which the development was added, and that these changes in microclimate affect both neighborhoods’ building energy use. Furthermore, this method represents an important step toward quantifying and analyzing the relationships among climatic conditions, urban morphology, and energy use and using these relationships to inform energy-efficient urban development and planning.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2022

Flexible FlueCO2

Carbon dioxide (CO2) emission reductions remain a significant challenge on the path to clean energy. There are increasing legislative, social, and environmental factors motivating CO2 emissions reduction from power plants with carbon capture and storage (CCS). CCS in natural gas combined cycle (NGCC) power plants is critical to achieve a net-zero carbon electricity grid. Enhanced 45Q tax credits provide new incentives, but currently available technologies are unable to profitably operate in grids with deep variable renewable penetration which require flexible NGCC operation. Luna Labs has developed the FlueCO2 membrane to enable a profitable NGCC-CCS process. The FlueCO2 membrane couples steam transport across the membrane to CO2 transport in the opposite direction, enabling high capture efficiencies and low energy costs even at low CO2 concentrations. The dual-phase membrane can operate in the range of typical flue gas temperatures and pressures and does not require temperature or pressure cycling. Luna Labs’ FlueCO2 technology enables flexible and profitable operation of NGCC plants with lower capital investment and impact on electricity prices. In this Phase 1 project, Luna Labs utilized experimental testing, modeling, process simulation, and standardized costing methodologies to evaluate the techno-economic value of a 650 MW greenfield NGCC plant with FlueCO2 (NGCC-FlueCO2). Key design requirements for operation were established and plant performance under load-leveling conditions was validated through computational fluid dynamics and process modeling. Luna Labs developed a dynamic modeling tool which modeled plant operational modes across a variety of tax structures and electricity pricing scenarios to project the overall Net Present Value (NPV) of the NGCC-FlueCO2. FlueCO2 minimizes the impact of CCS integration on plant operation by integrating directly into the NGCC heat recovery steam generator (HRSG). By tapping into the plant’s low-pressure (LP) steam, operators can divert LP steam to the greenfield NGCC and/or CCS process in response to dynamic markets. Since FlueCO2 will not significantly affect HRSG (or NGCC) operation, CCS only turns off during peak power demand (>$250/MWh). Under baseload conditions, FlueCO2 lowers the capital (37%), energy (36%) and carbon capture (<$40/tonne) costs and can increase the overall plant lifetime NPV by approximately ~$1B in comparison with NGCC solvent-based capture reference cases (NETL Case 31B). Luna Labs has shared its costing tools with several interested partners and customers, which follows a generalizable approach to costing analysis.

Kelly, Jesse↗
DOE OSTI2025

Grid Value Analysis of Geothermal Systems for End-Use Applications

Fuel based end-uses for residential, commercial, and industrial consumers require a technology change to achieve economy-wide decarbonization. Space heating accounts for 42% of residential and 32% of commercial energy demand, much of which is currently met through carbon emitting fuels. Industrial energy use is heavily fuel based with electricity currently representing 13% of energy demand. Geothermal heat pumps (GHPs) and geothermal direct use can eliminate the need for CO2 emitting and simultaneously allow for more efficient electrification of end uses. Past work has assessed the impact on total energy costs and generation investments but did not identify specific grid services benefited. Energy usage in residential and commercial structures was assessed by leveraging data from ComStock and ResStock models. These models utilize housing attributes, occupancy patterns, weather data, and sophisticated energy simulations to generate hourly load profiles for individual buildings identified by unique IDs associated with their locations. Industrial sector energy use was evaluated using information from the Manufacturing Energy Consumption Survey (MECS) as well as plant utilization data from the US Census to estimate hourly plant operations. The change in end-use demand for electricity, natural gas, and other fuels was calculated for different technologies that could meet this need. Using the ReEDS capacity expansion model, we produce regional price profiles that capture the grid benefit associated with the amount and timing of energy shifts in the power system from the adoption of geothermal systems relative to other technologies that could meet space heating, space cooling, and process heat requirements. We find that geothermal systems for meeting end-use demand add value to the energy system. In buildings where geothermal systems increase grid costs, these values are offset by reduced fuel costs and benefits to externalities, including emissions and health impacts.

decarbonization↗
DOE OSTI2020

10 MWE CDCL Large Pilot Plant – pre-FEED Study

Coal Direct Chemical Looping (CDCL) is an advanced oxy-combustion technology that has the potential to substantially reduce the energy penalty and the cost of electricity (COE) for coal-fired power generation with CO₂ capture. The Babcock & Wilcox Company (B&W) and The Ohio State University (OSU) have been collaborating on the development of an iron oxide oxygen-carrier based chemical looping technology for clean power generation with inherent carbon capture. In this process, coal is dried and pulverized prior to being transported into a moving-bed reducer. In the reducer, coal reacts with the oxygen-carrier particles, forming combustion byproducts, predominantly CO₂ and H₂O, while reducing the iron oxide oxidation state from Fe₂O₃ to a mixture of FeO and Fe. The reduced state particles are then transported to a combustor reactor and re-oxidized with air. Following the oxidation, the oxygen-carrier particles are regenerated, and a large amount of heat is released for steam production. The produced steam is sent to a turbine for electricity generation. Meanwhile, the CO₂–rich stream leaving the reducer is cooled, cleaned, and compressed for subsequent pipeline transportation and sequestration. By combining air separation and fuel conversion into a single system, the CDCL technology enables the intensification of oxy-combustion processes by eliminating the energy and cost intensive cryogenic air separation unit and thereby results in higher overall plant efficiencies and lower COE’s. The use of a moving-bed reducer results in high conversions of volatile hydrocarbons and high CO₂ purity, which reduces the cost of downstream CO₂ purification for sequestration or utilization. The Babcock & Wilcox Company in collaboration with The Ohio State University, Johnson & Matthey, The Electric Power Research Institute, and Dover Light & Power completed a Preliminary Front-End Engineering and Design (Pre-FEED) study of a 10 MWe coal-direct chemical looping (CDCL) pilot plant. The planned system is a modular 10 MWe CDCL large pilot facility consisting in 4 modules of 2.5 MWe each, working in parallel and to be hosted within the current structure at the City of Dover’s Municipal Power Plant. The CDCL system can achieve auto-thermal operation and includes a sub-critical steam cycle for power generation. The pilot system was designed to demonstrate full commercial operation at a reduced scale. The coal distribution per plan area is a representative slice of larger commercial arrangements. The system includes a CO₂ recycle system, but it does not include a compression system. The large pilot includes all the environmental control equipment and oxygen carrier and ash handling systems. As part of the project, the Team performed laboratory testing and carried out multiple pilot test campaigns to obtain design and performance information at the 250 kWth CDCL pilot facility at the Babcock & Wilcox Company’s Research Center. The Team demonstrated sustained operations at designed coal inputs, high coal conversion, high CO₂ purity, heat generation on the combustor, low carbon carryover between reactors and low particle attrition. Emissions generated in the reducer reactor were identified as SO₂ and NO x . The commercial manufacturing cost of oxygen carrier particle was evaluated by JM. A particle manufacturing report was generated and submitted to the DOE. Based on the results from the pilot tests and the pre-FEED design efforts, a techno-economic analysis was performed. The study shows that the CDCL process is a promising carbon-friendly technology capable of producing electricity with high efficiency. The estimated COE of the supercritical CDCL plant is $83.3 / MWh, which meets DOE’s target of less than 30% increase in COE when compared to a supercritical PC plant without CO₂ capture. This is the lowest among the existing carbon capture technologies (post-combustion and oxy-combustion) for fossil fuel power plant. CDCL is evaluated to be the most promising technology for carbon capture from the economic aspect.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2021

GT Flex: A Coordinated Multi-Building Pilot Study

Buildings are a significant and untapped resource for providing utility electric grid services. Recent studies have estimated that buildings could reduce the peak demand on the electric grid in the U.S. by almost 25% through effective combinations of energy efficiency (EE) measures and load flexibility strategies (Langevin et al. 2021). The U.S. Department of Energy (DOE) has established a goal to triple energy efficiency and demand flexibility in both residential and commercial sections by 2030 compared to 2020 levels (Satchwell et al. 2021). Such findings place buildings alongside electric vehicles, photovoltaics, electric batteries, and other distributed energy resources (DERs) as primary technologies needed for supporting high renewable energy generation grids. Coordinating and optimizing multiple buildings and other DERs is more beneficial and valuable when compared with individual buildings and DERs operating as siloed resources, uncoordinated with others (Olgyay et al. 2020). A pilot study at the Georgia Institute of Technology (GIT) was conducted to evaluate value propositions of a multi-building scale project seeking carbon reduction, energy efficiency and grid-interactive capabilities, by demonstrating the means by which stakeholders can determine the technical and financial merits of grid-interactivity and energy efficiency technologies coordinated across multiple assets. The study focused on analyzing technical feasibility of deploying thermal load flexibility strategies at the multi-building scale, coordinated to not exceed existing infrastructure constraints at the pilot site. Results show that campus can provide 3-3.5 MW of potential load shed over a 4-hour event window through coordinated dispatch of thermal cooling load flexibility without exceeding existing infrastructure capacities. Under future high renewable scenarios, this thermal flexibility resource is also valuable when coordinated to reduce curtailment of intermittent renewables. Economic analyses were performed to effectively communicate various value propositions of grid-interactive and efficient building (GEB) thermal flexibility strategies. Load flexibility presents a financial value proposition to the campus today. By conducting rationalized, coordinated dispatch in response to real time price (RTP) fluctuations, the campus can benefit materially from daily price arbitrage. The RTP signal acts as an aggregating mechanism between the utility and customer to call on demand flexibility resources, with a large portion of the benefit deriving from a relatively small number of days. Realizing and maximizing this benefit with thermal load flexibility requires careful attention to the timing of pricing signals and parameterization of dispatch to overcome efficiency penalties. Grid value and signals are expected to evolve over time, and thermal load flexibility shows potential to adapt dispatch logic to support intermittent renewable generation.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2020

A novel triple power cycle featuring a gas turbine cycle with supercritical carbon dioxide and organic Rankine cycles: Thermoeconomic analysis and optimization

In this study, a novel triple power cycle is proposed where waste heat from a gas turbine cycle is utilized to drive a supercritical carbon dioxide (s-CO 2 ) recompression cycle and a recuperative organic Rankine cycle (ORC) in sequence. A detailed thermoeconomic model is developed and implemented in MATLAB to evaluate the performance of the proposed cycle under different operating conditions. Optimization using a particle swarm optimization (PSO) algorithm is performed to minimize the levelized cost of electricity (LCOE) and determine the optimum design conditions of the cycle. The optimization results show that for a 100 MW cycle, the overall thermal efficiency and LCOE are 0.521 and $\$52.819$/MWh, respectively. The turbine inlet temperature of the gas turbine and s-CO 2 cycles are found as the most influential parameters on the thermoeconomic performance of the triple cycle. The proposed triple cycle shows an excellent waste energy recovery potential and superiority over a very thermodynamically efficient cycle from the literature, which included a gas turbine topping cycle and a complex cascade s-CO 2 power cycle used a bottoming cycle. As a result, the proposed triple cycle shows up to 0.9% points higher efficiency while it has fewer heat exchangers and turbomachinery than the cycle from the literature.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2020

The structural information filtered features (SIFF) potential: Maximizing information stored in machine-learning descriptors for materials prediction

Machine learning inspired potentials continue to improve the ability for predicting structures of materials. However, many challenges still exist, particularly when calculating structures of disordered systems. These challenges are primarily due to the rapidly increasing dimensionality of the feature-vector space which in most machine-learning algorithms is dependent on the size of the structure. In this article, we present a feature-engineered approach that establishes a set of principles for representing potentials of physical structures (crystals, molecules, and clusters) in a feature space rather than a physically motivated space. Our goal in this work is to define guiding principles that optimize information storage of the physical parameters within the feature representations. In this manner, we focus on keeping the dimensionality of the feature space independent of the number of atoms in the structure. Our Structural Information Filtered Features (SIFF) potential represents structures by utilizing a feature vector of low-correlated descriptors, which correspondingly maximizes information within the descriptor. We present results of our SIFF potential on datasets composed of disordered (carbon and carbon–oxygen) clusters, molecules with C 7 O 2 H 2 stoichiometry in the GDB9-14B dataset, and crystal structures of the form (Al x Ga y In z ) 2 O 3 as proposed in the NOMAD Kaggle competition. Our potential's performance is at least comparable, sometimes significantly more accurate, and often more efficient than other well-known machine-learning potentials for structure prediction. However, primarily, we offer a different perspective on how researchers should consider opportunities in maximizing information storage for features.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Direct Conversion of Delignified Biomass into Non-Volatile Products Using Thermophilic Bacteria

Butyric acid (BA) can be used as a platform intermediate for diesel and sustainable aviation fuels (SAFs) as well as a precursor for diverse commodity chemicals for the production of polymers, fibers, solvents, and preservatives. This work presents a co-culture-based bioprocess for the production of BA from corn stover by two thermophilic bacteria, Clostridium thermocellum, a well-known efficient degrader of insoluble and oligomeric cellulosic substrates, and Clostridium thermobutyricum, a highly efficient BA producer from monomeric sugars. First, we tested the capability of C. thermocellum to deconstruct three different biomass streams from the NREL pilot plant pretreatment process -raw, deacetylated, and deacetylated and mechanically refined corn stover (DMR)-, and up to 82% solids deconstruction and 91% carbohydrate utilization were obtained when using DMR solids. Then, the sugar utilization and by-product formation capabilities on various substrates by C. thermobutyricum were compared to evaluate its potential as a co-culture partner for C. thermocellum. Model carbon sources -glucose and xylose- were compared to a mixture of substrates present in soluble DMR hydrolysate streams, and the highest cell density as well as the maximum BA titer (8.3 g/L) were observed on DMR hydrolysate. Finally, clostridial co-cultivations on DMR solids were performed to investigate the inoculation time for both organisms that enhances BA production; while C. thermocellum was always inoculated at the beginning of the cultivation, C. thermobutyricum was inoculated at 0, 36, or 72h. It was found that BA production begins immediately upon inoculation of C. thermobutyricum regardless of the inoculation time. However, higher solids deconstruction and carbohydrate utilization results (83.7 and 95.6%, respectively) were obtained when both organisms were inoculated at the beginning of the fermentation. Under those conditions, up to 2.6 g/L of BA were obtained from DMR solids after 120h of cultivation. This work provides relevant information for the sustainable production of BA using thermophilic bacteria.

bacterial co-culture↗
DOE OSTI2023

Au/Pt Bimetallic Nanowires with Stepped Pt Sites for Enhanced C–C Cleavage in C2+ Alcohol Electro-oxidation Reactions

Efficient C–C bond cleavage and oxidation of alcohols to CO 2 is the key to developing highly efficient alcohol fuel cells for renewable energy applications. In this work, we report the synthesis of core/shell Au/Pt nanowires (NWs) with stepped Pt clusters deposited along the ultrathin (2.3 nm) stepped Au NWs as an active catalyst to effectively oxidize alcohols to CO 2 . The catalytic oxidation reaction is dependent on the Au/Pt ratios, and the Au 1.0 /Pt 0.2 NWs have the largest percentage (~75%) of stepped Au/Pt sites and show the highest activity for ethanol electro-oxidation, reaching an unprecedented 196.9 A/mg Pt (32.5 A/mg Pt+Au ). This NW catalyst is also active in catalyzing the oxidation of other primary alcohols, such as methanol, n-propanol, and ethylene glycol. In situ X-ray absorption spectroscopy and infrared spectroscopy are used to characterize the catalyst structure and to identify key reaction intermediates, providing concrete evidence that the synergy between the low-coordinated Pt sites and the stepped Au NWs is essential to catalyze the alcohol oxidation reaction, which is further supported by DFT calculations that the C–C bond cleavage is indeed enhanced on the undercoordinated Pt–Au surface. Here, our study provides important evidence that a core/shell structure with stepped core/shell sites is essential to enhance electrochemical oxidation of alcohols and will also be central to understanding electro-oxidation reactions and to the future development of highly efficient direct alcohol fuel cells for renewable energy applications.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2023

Advanced Structured Adsorbent Architectures for Transformative Carbon Dioxide Capture Performance (Final Report)

Svante is a world leader at using solid sorbents for low-cost Carbon Dioxide (CO 2 ) capture, a technology which is recognized as critical in meeting the dual mandates of energy security/reliability and the mitigation of man-made CO 2 emissions. Svante has been developing proprietary adsorbent material compositions, forming them into structured laminates, developing and optimizing process cycles, and system design for efficient capture of CO 2 from post-combustion flue gases of thermal power plants and industrial facilities. The deployment of first-generation CO 2 capture technology has been significantly hampered by high costs and energy penalties, among other barriers. Second generation CO 2 capture technologies (including the Mark I variant of Svante’s Veloxotherm™ adsorption-based technology), utilizing single adsorbent architecture, show promise for reducing the barriers to deploying CO 2 capture plants in commercially meaningful numbers. The objective of this project was to evaluate the Recipient’s transformational (Mark-II) VeloxoTherm™ Technology via the development and bench-scale testing of an advanced structured adsorbent, including novel Bi-layer, laminated adsorbent structures and segmented beds. Svante selected, synthesized, and characterized tailored solid adsorbents for computational modeling, advanced structured adsorbent development, process simulations, and dynamic bench scale (~1-10 kg/day CO 2 captured) testing using an existing single-bed VeloxoTherm™ Station (VTS) coupled with a natural gas-fired boiler. Segmented beds used the in-house, multi-bed Process Demonstration Unit (PDU) to demonstrate key performance indicators (KPIs), such as recovery, product purity, regeneration energy, and the integrated system's productivity in lifetime analysis. Segmented beds were used at a 1 tonne per day (TPD) unit at an industrial site to provide bench-scale validation of performance in an industrial setting. Svante was developing and optimizing the post-combustion CO 2 adsorption technology architectures, including the Bi-layer and segmented laminated adsorbent structure design, integrated rapid cycle temperature swing adsorption (RC-TSA) cycle, flow path architecture, and adsorbent bed construction and packaging (including gas porting) to progress towards achievement of DOE’s Transformational CO 2 Capture goals of 95% CO 2 purity and a cost of electricity at least 30% lower than a supercritical Pulverized Coal (PC) power plant with CO 2 capture, or approximately $30 per tonne of CO 2 captured ready for demonstration by 2030. The main requirements to reach the DOE target cost of carbon capture below $30/MT using Rapid-Cycling Temperature Swing Adsorption (RC-TSA) are as follows: (1) Increased capacity at different CO 2 concentrations, (2) Increased sorbents cycle life, (3) Increased O 2 resistance, and (4) Decreased steam requirement to extract 1 kg of CO 2 .

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2021

Techno-Economic Impact Assessments of Energy Efficiency Improvements in the Industrial Combustion Systems

Industrial energy efficiency assessments not only provide benefits to manufacturers but also generate significant economic and environmental benefits to localities, states, and the nation through indirect and induced benefits. Quantifying these benefits requires a systematic economic framework for capturing these interactions. This article employs methodologies for improving the energy efficiency of small- and medium-sized industry through their combustion systems. Combustion systems offer large opportunities to enhance energy efficiency through adopting advanced technologies and better-informed operations. The case studies presented illuminate the potential savings and impacts from implementing energy-efficient combustion recommendations and the importance of energy audits and energy efficiency in the fight against climate change. This study describes and quantifies the cascading economic and environmental impacts of implementing the industrial energy efficiency recommendations offered by an energy auditing program by participating facilities over a 10-year period. Results showed that it is expected that a total of $185 M would be saved in energy costs, and 2.3 million metric tons of carbon dioxide emissions would be avoided annually, and about 972 jobs could be created in the studied region if all the combustion recommendations would be implemented. Furthermore, the broader view afforded by the proposed study can be used to support better energy-efficient practices in manufacturing facilities, communities, and states.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2020

Multi-Stage and Multi-Timescale Robust Co-Optimization Planning for Reliable and Sustainable Power Systems. Final Report

In this project, Clarkson University, in collaboration with Southern Methodist University and University of Pittsburgh, conducted the research to model, design, and implement a sophisticated generation and transmission co-optimization planning decision tool, called Multi-stage and Multi-timescale robust Co-Optimization Planning (MMCOP). The MMCOP decision tool intends to facilitate generation and transmission co-optimization planning of emerging power systems, while mitigating risks and uncertainties in both short-term operation dynamics and long-term policy and technology changes. Long-term power system planning aims at optimizing asset utilization by investing in a proper mix of various generation technologies and transmission lines to supply the future load growth. In particular, the Clean Power Plan (CPP), which is designed to combat climate change and reduce carbon emissions by setting a national limit on carbon pollution from power plants, may dramatically change the landscape of the power industry by further promoting clean energy and phasing out emissions-intensive generation technologies. In addition, novel non-wire alternatives (e.g., demand response (DR), distributed generation (DG), energy efficiency (EE), and smart grid technologies) and the computational complexity for large-scale systems significantly complicate the system planning procedure even further. However, existing conventional planning approaches neglect short-term variability and uncertainty of renewable energy, hourly chronological operation details, and physical nonlinear characteristics of the alternating current transmission network. As a result, existing conventional planning approaches may not work properly, and power systems reliability could be in jeopardy. In observing the limitations of existing conventional planning approaches and addressing new challenges of emerging power systems, the main scope of this project to develop co-optimization planning models within a multi-stage and multi-timescale framework. In particular, random contingencies, key uncertainty factors, and AC power flows are included to derive expansion plans while considering both long-term reliability and short-term flexibility.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2020

Electrochemical Conversion of Carbon Dioxide to Alcohols

The vast quantities of fossil fuels used by our society have led to unprecedented atmospheric carbon dioxide levels with widespread climate impacts. Electrochemical conversion of carbon dioxide to valuable fuels and chemicals is a promising technology to utilize carbon dioxide emitted from coal-fired power plants. In this project, the team developed an integrated electrolyzer system that takes the flue gas from the power plant and produce C2/C3 alcohols (i.e., ethanol and n-propanol) through a two-stage electrolysis process. The pretreated carbon dioxide from the flue gas is converted into carbon monoxide by the first stage carbon dioxide electrolysis, followed by the second stage where the produced carbon monoxide is further converted into liquid C2/C3 alcohols with a high selectivity and energy efficiency. Impact and anticipated fate of flue gas contaminants, such as sulfur dioxide and nitrogen oxides, on the proposed technology was also evaluated. Furthermore, a full analysis of economics and life-cycle of the carbon dioxide electrolysis technology for carbon dioxide emissions mitigation from coal-fired power plants was conducted to evaluate the economic feasibility and carbon dioxide mitigation potential of the proposed technology.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2025

Solar-driven selective conversion of millimolar dissolved carbon to fuels with molecular flux generation

Abstract The direct utilization of dissolved inorganic carbon in seawater for CO 2 conversion promises chemical production on-demand and with zero carbon footprint. Photoelectrochemical (PEC) CO 2 reduction (CO 2 R) devices promise the sustainable conversion of dissolved carbon in seawater to carbon products using sunlight as the only energy input. However, the diffusion-dominant transport mechanism and the near-zero concentration of CO 2 (aq) (CO 2 dissolved in aqueous solution) in static seawater has made it extremely challenging to achieve high solar-to-fuel (STF) efficiency and high carbon-product selectivity. Here, where CO 2 (aq) as a reactant generated in situ by acidification of HCO 3 - flows continuously from BiVO 4 photoanodes to Si photocathodes, enabling a single-step conversion of dissolved carbon into products. Our PEC device significantly increases the CO selectivity from 3% to 21%, which approaches the 30% theoretical limit according to multi-physics modeling. Meanwhile, the Si/BiVO 4 PEC CO 2 R device achieved a STF efficiency of 0.71%. Such flow engineering achieves flow-dependent selectivity, rate, and stability in simulated seawater, thus promising practical solar fuel production at scale.

Liu, Bin↗
DOE OSTI2022

Reverse β-oxidation pathways for efficient chemical production

Abstract Microbial production of fuels, chemicals, and materials has the potential to reduce greenhouse gas emissions and contribute to a sustainable bioeconomy. While synthetic biology allows readjusting of native metabolic pathways for the synthesis of desired products, often these native pathways do not support maximum efficiency and are affected by complex regulatory mechanisms. A synthetic or engineered pathway that allows modular synthesis of versatile bioproducts with minimal enzyme requirement and regulation while achieving high carbon and energy efficiency could be an alternative solution to address these issues. The reverse β-oxidation (rBOX) pathways enable iterative non-decarboxylative elongation of carbon molecules of varying chain lengths and functional groups with only four core enzymes and no ATP requirement. Here, we describe recent developments in rBOX pathway engineering to produce alcohols and carboxylic acids with diverse functional groups, along with other commercially important molecules such as polyketides. We discuss the application of rBOX beyond the pathway itself by its interfacing with various carbon-utilization pathways and deployment in different organisms, which allows feedstock diversification from sugars to glycerol, carbon dioxide, methane, and other substrates.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Crystal Engineering of Hydrogen Bonding for Direct Air Capture of CO2: A Quantum Crystallography Perspective

Rising atmospheric CO2 levels demand efficient and sustainable carbon capture solutions. Direct air capture (DAC) via crystallizing hydrogen-bonded frameworks such as carbonate salts has emerged as a promising approach. This review explores the potential of crystal engineering, in tandem with advanced quantum crystallography techniques and computational modeling, to unlock the full potential of DAC materials. We examine the critical role of hydrogen bonding and other noncovalent interactions within a family of bis-guanidines that governs the formation of carbonate salts with high CO2 capture capacity and low regeneration energies for utilization. Quantum crystallography and charge density analysis prove instrumental in elucidating these interactions. A case study of a highly insoluble carbonate salt of a 2,6-pyridine-bis-(iminoguanidine) exemplifies the effectiveness of these approaches. However, challenges remain in the systematic and precise determination of hydrogen atom positions and atomic displacement parameters within DAC materials using quantum crystallography, and limitations persist in the accuracy of current energy estimation models for hydrogen bonding interactions. Future directions lie in exploring diverse functional groups, designing advanced hydrogen-bonded frameworks, and seamlessly integrating experimental and computational modeling with machine learning. This synergistic approach promises to propel the design and optimization of DAC materials, paving the way for a more sustainable future.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Conifer water use patterns in the East River Watershed, Colorado US, based on stable water isotopes and cellulose isotopes

This data package contains a series of datasets aimed at understanding the seasonal origins of water used by the dominant conifer species, Abies lasiocarpa and Picea engelmannii, in the East River Watershed. There is a distinct difference in the stable isotopic ratio of summer rain and snowpack and thus by tracking the isotopic ratio of the xylem water in trees, it is possible to separate when a tree is using snow vs. summer rain. Following typical protocols, we sampled and extracted water from soils in the "Research Meadow" near Gothic, CO within the East River Watershed through the 2016 growing season. The stable isotopic ratio of these waters were then measured. Using values of the isotopic ratio of precipitation and snowpack from that season, we develop a mixing model to show how the trees transitioned from use of snowpack to summer in late July. We extended the information on the seasonal origins of water from 2016 back until 1980 by using measurements of the isotopic ratio of cellulose from trees in the Research Meadow. The isotopic ratio of tree ring cellulose records a signal both of the Vapor Pressure Deficit at the leaf-atmosphere boundary and also the source water for the trees. We concluded from this extended analysis that the trees underwent transitions between periods where snow was the dominant water source and summer rain was the dominant water source. More details on this analysis can be found in the publication: Persistence and Plasticity in Conifer Water Use Strategies. JGR Biogeoscience. DOI 10.1029/2018JG004845. The dataset specifically includes stable isotope measurements of xylem and soil water for Spruce and Fir trees at the Rocky Mountain Biological Lab's Research Meadow as well as snowpack and precipitation stable isotopes from nearby National Atmospheric Deposition Program sites. Associated meteorological data is included, which is needed to understand the source water for the trees based on the cellulose measurements.This dataset was updated in June 2021 also include intra-ring measurements of the d18O and d13C of cellulose these same species of trees at the Ziegler Reservoir site in Snowmass, CO. These are listed as files: "Interglaciald18OCellulose.csv", "Interglaciald13OCellulose.csv" and "Modernd13CCellulose.csv". The intent of these measurements was to assess whether common conifers (abies and picea) had undergone ecophysiological or ecohydrological changes during the last period in Earth's history was warmer than today, i.e. the last Interglacial (116,000 to 130,000 years ago). This site was chosen because it is a location where subfossil wood from this critical warm period was discovered. We measured the d18O and d13C of the subfossil trees following the same protocol as the modern samples which included chemical extraction of cellulose and isotope ratio mass spectrometry. We found that the trees showed little difference in water use efficiency but utilized more summer rain during the interglacial period. This analysis and detailed methods are provided in the following manuscript: Wetter summers mitigated temperature stress on Rocky Mountain forests during the last interglacial warm period which is in revision at GRL but is available as a preprint here: 10.1002/essoar.10506740.2

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

The Potential and Cost of Carbon Dioxide Removal Using Direct Air Capture with Land-Based Wind and Utility-Scale Photovoltaics

The rapid deployment of direct air capture and storage (DACS) is critical for achieving emission targets, necessitating precise evaluation of the scale and cost of carbon dioxide removal. This study examines the availability of land, electricity generation, and geologic CO 2 storage within the United States, estimating a technical potential for low-temperature, adsorbent-based DACS to remove approximately 9 gigatonnes of CO 2 annually. By 2050, a substantial portion of this removal could be achieved at net-removed costs below $\$$300/tonneCO 2 , though costs are highly variable depending on factors such as facility scale, construction expenses, climate-dependent productivity and heating efficiency, and geologic storage conditions. In the short term, DACS deployment will help identify key research priorities for advancing technology and reducing removal costs. Concurrently, there is an urgent need for scientifically robust and standardized frameworks for monitoring, reporting, and verifying DACS performance across both established and emerging technologies and energy sources.

Carbon capture↗