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DOE OSTI2023

Gasification of Coal and Biomass: The Route to Net-Negative-Carbon Power and Hydrogen

One promising process that is a candidate for meeting the goals of the US Department of Energy’s 21st Century Power Plant initiative is to gasify a mixture of coal and biomass to yield a syngas, which can have CO2 removed and then be used to produce hydrogen as well as an off-gas that can be used to flexibly produce power. This concept would overall be carbon net-negative and readily meet the 21st Century Power Plant initiative targets of smaller scale MW generation, high ramp rates and turndown, feedstock flexibility, and high efficiency—at a reasonable cost. Moreover, adding the large-scale production of “ultra-green” hydrogen yields a system tailored for the coming hydrogen economy, providing long-term energy storage and an attractive co-product for sale. The objective of the work being led by the Electric Power Research Institute, Inc. (EPRI), with support by Bechtel Corporation (Bechtel), Gas Technology Institute (GTI), Hamilton Mauer International, Inc. (HMI), Nebraska Public Power District (NPPD), NexantECA, Inc. (Nexant), and Wärtsilä, is to perform a front-end design and engineering (FEED) study on an oxygen-blown gasification system coupled with water-gas shift, pre-combustion CO2 capture, and pressure-swing adsorption working off a coal/biomass mix to yield high-purity hydrogen and a fuel off-gas that can generate power. Several designs are being considered that will be capable of producing 50 MW net from a flexible generator, over 8500 kg/hr of hydrogen, and net-negative CO2 emissions, at an efficiency of 50% net HHV. The plant would be hosted at an NPPD site, where opportunities for enhanced oil recovery and sequestration have been investigated and the need for low-carbon power and hydrogen is imminent. The principal biomass to be used is corn stover—prevalent in Nebraska where the plant will be located—mixed with Powder River Basin (PRB) coal, necessitating a gasifier that can use this feedstock and be flexible to allow other types. Waste plastics will also be reviewed for use. Two oxygen-blown gasifiers have been identified as candidates that have done testing with biomass including corn stover: the GTI gasifier—a high-pressure, fluidized-bed type—and HMI’s, a lower pressure moving-bed type. Both have relative advantages that were investigated in the Phase I design study, with a resultant down select of one system for which the FEED will be performed in Phase II. The technical tasks for the project are: • Design Development: Completion of design activities necessary to provide inputs for the FEED study. Multiple design cases will be assessed with the selection of the optimal one for the FEED. • Investment Case Preparation: Development of the draft investment case for the proposed process with business cases performed for the proposed host site and two other locations. • Host Site Selection: Evaluation of the two potential host sites within NPPD’s portfolio to select the preferred candidate based on technical, economic, and environmental considerations. • Environmental Information Volume (EIV) Development: Completion of the EIV for the host site. • FEED Study: Completion of a FEED study based on the design selected in Phase I. A Greenhouse Gas Life Cycle Analysis will also be performed for the process. • Update Investment Case: Finalization of the investment case based on findings from the FEED. The advantages of the proposed project are significant. Having an engaged U.S. power utility willing to provide a host site that will produce energy from coal plus a deep and experienced team is critical; the process meets all the goals of DOE’s 21st Century Power Plant initiative at an estimated total plant cost of ~$880M and a production cost of hydrogen of ~$2/kg-H2 while producing net-negative carbon power. If developed, this process has real commercial potential in the United States—supported by EPRI’s initial review of the considerable interest from selected U.S. utilities—and elsewhere around the globe. The process has fewer environmental hurdles compared to other concepts, lowering regulatory and protest risks—providing a pathway to preserving the viability of a critical indigenous energy source by transforming its use to match a changing world. This presentation outlines the motivation for the effort, summarizes project plans, work completed to date, results of the Phase I effort and, and detailed work scope for the remainder of the project in the Phase II FEED effort.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2022

Quantitative Evaluation of CO 2 Storage Potential in the Offshore Atlantic Lower Cretaceous Strata, Southeastern United States

The geological storage of CO 2 in the Earth’s subsurface has the potential to significantly offset greenhouse gas emissions for safe, economical, and acceptable public use. Due to legal advantages and vast resource capacity, offshore CO 2 storage provides an attractive alternative to onshore options. Although offshore Lower Cretaceous reservoirs have a vast expected storage capacity, there is a limited quantitative assessment of the offshore storage resource in the southeastern United States. This work is part of the Southeast Offshore Storage Resource Assessment (SOSRA) project, which presents a high-quality potential geological repository for CO 2 in the Mid- and South Atlantic Planning Areas. This is the first comprehensive investigation and quantitative assessment of CO 2 storage potential for the Lower Cretaceous section of the outer continental shelf that includes the Southeast Georgia Embayment and most of the Blake Plateau. An interpretation of 200,000 km of legacy industrial 2D seismic reflection profiles and geophysical well logs (i.e., TRANSCO 1005-1-1, COST GE-1, and EXXON 564-1) were utilized to create structure and thickness maps for the potential reservoirs and seals. We identified and assessed three target reservoirs isolated by seals based on their effective porosity values. The CO 2 storage capacity of these reservoirs was theoretically calculated using the DOE-NETL equation for saline formations. The prospective storage resources are estimated between 450 and 4700 Mt of CO 2 , with an offshore geological efficiency factor of dolomite between 2% and 3.6% at the formation scale.

03 NATURAL GAS↗
DOE OSTI2025

Comparison of Commercial, State-of-the-Art, Fossil-Based Ammonia Production

This NETL report provides a comprehensive techno-economic analysis of current, state-of-the-art, fossil-based ammonia production processes, explicitly utilizing natural gas as the feedstock. The study thoroughly investigates three distinct configurations: conventional Steam Methane Reforming (SMR) without carbon capture, SMR integrated with carbon capture and storage (CCS), and Autothermal Reforming (ATR) also with CCS. The analysis incorporates detailed equipment cost accounting as part of its methodology. The primary objective is to meticulously evaluate the cost and performance of these established and emerging technological pathways, considering factors such as capital expenditures, operational costs, and energy consumption. While the report acknowledges and quantifies environmental impacts, its central focus remains on the economic and technical feasibility of each process design employing these current technologies. The analysis provides a direct comparison of the Levelized Cost of Ammonia (LCOA) for each pathway, revealing how the integration of CCS within these state-of-the-art systems impacts the overall production cost. The ATR+CCS configuration, representing an advanced approach, emerged with a slightly more favorable LCOA compared to SMR+CCS. This benefit was attributed to its inherent process efficiencies, high carbon capture rates, and economy of scale advantages. The report details the energy consumption profiles for each case, including metrics like net energy consumption and thermal efficiency, which are critical for assessing the performance of these contemporary industrial processes. Sensitivity analyses further explore how variables such as natural gas price, capital costs, and capacity factors influence the LCOA across all scenarios, offering critical insights into the economic robustness and scalability of these current ammonia production technologies.

03 NATURAL GAS↗
DOE OSTI2023

Scenario Discovery Analysis of Drivers of Solar and Wind Energy Transitions Through 2050

Deep human-Earth system uncertainties and strong multi-sector dynamics make it difficult to anticipate which conditions are most likely to lead to higher or lower adoption of renewable energy, and models project a broad range of future solar and wind energy shares across future scenarios. To elucidate these dynamics, we explore a large data set of scenarios simulated from the Global Change Analysis Model (GCAM) and use scenario discovery to identify the most significant factors affecting solar and wind adoption by mid-century. We generated a data set of over 4,000 scenarios from GCAM by varying 12 different socioeconomic factors at high and low levels, including assumptions about future energy demand, resource costs, and fossil fuel emissions paths, as well as specific technology assumptions including wind and solar backup requirements and storage costs. Using scenario discovery, we assess the most important factors globally and regionally in creating high fractions of solar and wind energy and explore interconnected effects on other systems including water and non-CO 2 emissions. Globally and regionally, we found that solar and wind-related technology costs were the primary drivers of high wind and solar energy adoption, though a few regions depend heavily on other parameters like carbon capture and storage costs, population and gross domestic product trajectories, and fossil fuel costs. We also identify four key paths to high solar and wind energy by mid-century and discuss their tradeoffs in terms of other outcomes.

14 SOLAR ENERGY↗
DOE OSTI2024

Direct Air Capture-Based Carbon Dioxide Removal with United States Low-Carbon Energy and Sinks

The overall objective of this project was to complete an initial design of a commercial-scale, Carbon Capture and Storage system for Direct Air Capture (CCS-DAC) that separates and stores a minimum of 100,000 tonnes/year (t/yr.) net CO 2 from air. Three geographically diverse host sites will be used to determine the impact of different climates on the design and cost of the CCS-DAC systems; California (dry-hot), Louisiana (humid-hot), and Wyoming (mid-continental). In addition, the impact of using different low-carbon energy sources was also examined. The focus of this project was to geologically store the CO 2 , rather than the utilization of CO 2 . This Final Scientific/Technical Report is a collection of the deliverables for the project. The project team was able to successfully complete all the necessary tasks needed to determine the feasibility of the designs and operational needs of the DAC systems for each location. The data created by this allowed the project team to conduct the required evaluations to meet the requirements of the deliverables. The following deliverables were drafted and submitted to DOE prior to the conclusion of the project: (1) Initial Engineering Design; (2) Costing Estimate; (3) Techno-Economic Analysis (TEA); (4) Life Cycle Analysis (LCA); (5) Business Case Assessment; and (6) Technology EH&S Risk Assessment.

42 ENGINEERING↗
DOE OSTI2022

High Energy Systems for Transforming CO 2 to Valuable Products (Final Report)

The objective of this project is to develop the Direct E-Beam Synthesis (DEBS) process that uses high-energy electron beams (E-Beam) to break chemical bonds. This allows the production of valuable chemicals, such as acetic acid, methanol, and carbon monoxide, at relatively low severity (pressure near one atmosphere and temperatures <150°C) from near-pure CO 2 captured from a pulverized coal-fired power plant and methane, imported as natural gas. Creating such valuable products will offset the cost of carbon capture and storage. Through this project, we have designed, constructed, and operated an E-Beam reactor to examine the feasibility of performing dry reforming reaction without a catalyst using only DEBS. We have verified the production of syngas with 1:1 H2:CO ratio and calculated that the energy cost for conversion is about 5.2 eV/molecule of product for dry reforming reaction which is similar to the energy cost for conversion using conventional thermochemical conversion but under significantly milder conditions (room temperature and atmospheric pressure). We have performed a technoeconomic analysis (TEA) to estimate the total capital requirement and the cost of production for a 99.4 MMSCFD syngas production plant via non-catalytic Direct E-Beam Synthesis (DEBS) technology utilizing a high-energy electron beam (E-Beam) accelerator. No assumption is made for syngas utilization downstream, and the incoming reactants are pure CO 2 from carbon capture (assumed to be at zero cost) and natural gas. The Total As-Spent Cost (TASC) was calculated to be $\$242.5$ million, resulting in a levelized cost of syngas (LCOS) of $\$175.84$/tonne (metric) at a natural gas price of $\$6.24$/MMBTU1. The cost of syngas is primarily determined by the price of natural gas. If the cost of the CO 2 feedstock is assumed to be non-zero, then the price of the CO 2 feed also heavily influences the levelized cost of syngas. The potential impact on the cost of electricity from syngas revenue is significant. Following DOE NETL’s guidance, a lifecycle analysis (LCA) was conducted to compare the cradle-to-gate life cycle emissions of GTI Energy’s novel Direct E-Beam Synthesis (DEBS) process that produces syngas via the reaction of methane and carbon dioxide to the emissions of a state-of-the-art Steam Methane Reforming (SMR) process that also produces syngas via the reaction of methane and steam. The DEBS process results in less GHG emissions than SMR (with CO product as the basis of comparison). openLCA was used for the LCA and the results show that the total global warming potential (GWP) of DEBS is 0.981 kg CO 2 e per kg CO product, while the SMR process has a global warming potential of 2.573 kg CO 2 e per kg CO product. The ratio of the GWP of the proposed product system to the comparison product system is 0.381. This percent change is 61.9% lower GWP than SMR.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2022

Hybrid Capture for Net-Negative Emissions

The Energy & Environmental Research Center, in partnership with the U.S. Department of Energy and North Dakota ethanol producer Red Trail Energy, LLC (RTE), completed an initial engineering design (IED) for a potential hybrid capture system at the RTE CCS (carbon capture and storage) site. The RTE CCS Project is currently operating a CO2 capture facility, adjacent to the RTE ethanol facility in western North Dakota, and injecting the CO2 more than a mile below RTE property for permanent storage. This novel process would add capturing CO2 produced from natural gas boilers to the existing bioprocessing capture system to achieve a net-negative CO2 emissions industrial process at commercial scale (~310,000 tonnes/yr CO2). Initial findings of the IED showed the hybrid system to be technically viable with a moderate estimated cost of $55/tonne CO2 captured for the hybrid system. A cradle-to-gate life cycle assessment (LCA) was also conducted, showing preliminary net-negative carbon emissions potential anticipated from implementing a hybrid CCS system at a commercial scale. Recommended next steps toward potential implementation include hybrid capture system demonstration testing for detailed engineering and LCA model comparisons with low-carbon fuel incentive programs for financial support.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2023

Pathways to Carbon Neutrality 2050 in Malaysia and Kuala Lumpur

Malaysia has recently set an ambitious target of achieving carbon neutrality as early as 2050. To accomplish this, the country will need to strategically reduce its emissions across all sectors. In 2020, Malaysia emitted approximately 368 MtCO2e, with the largest sources of emissions including electricity (36% of total emissions), transportation (17%), and industry (15%)1. We find that the greatest reductions in emissions can therefore come from decarbonizing power generation and electrifying end-use sectors. Digitalization, smart technologies, and improved energy efficiency will significantly reduce economy-wide energy consumption. By leveraging efficient technologies, both Malaysia and Kuala Lumpur can address the challenges posed by rapid urbanization and climate change. Digitalization is a broad category that includes a variety of measures; for example, the wide adoption of high-efficiency appliances and lighting or improved building energy codes in the buildings sector. Similarly, technological improvements can advance industrial energy efficiency, and for transportation, smart technologies cover a shift from private to public transportation and the greater use of electric vehicles. While renewable energy (RE) will play a crucial role in decarbonization, achieving carbon neutrality in certain sectors will be difficult without emerging technologies like carbon capture and storage (CCS) and innovative fuel sources such as hydrogen. In order for Malaysia to rely on CCS as a mitigation option, early investment and incentives to the private sector will be critical. This holds for the use of hydrogen as well: investing in the necessary technology, infrastructure, and human capital will allow Malaysia to position itself as an innovator in the region and leverage these advanced technologies as a key part of its climate strategy. Another possible carbon removal option other than CCS would be a land-use sink; however, given that Malaysia is still developing and may deforest in the near-term, this report does not focus on the mitigation potential of land-use change. With its innovative and bold climate plans, Kuala Lumpur is primed to be a leader in regional climate change efforts. Kuala Lumpur is also engaged in several international collaborations to ensure sustainable city development such as the C40 network and the ASEAN Smart Cities Partnership. As such, the city will play a critical role in contributing to Malaysia’s overall climate goals and as a policy trendsetter through ambitious, scalable plans. One key factor in these emissions reductions is that Kuala Lumpur has full control over its building guidelines, allowing for ambitious policies resulting in significant emissions reductions. However, in other sectors, Kuala Lumpur has less direct control over regulations; for example, power generation and integration of RE are largely in the hands of the Malaysian government. With limited and primarily light industry, Kuala Lumpur’s contributions to emissions reductions here are curbed. And, while Kuala Lumpur has control over local transportation policies like increasing access to and quality of public transportation, broad shifts in transportation will stem from national-level policies. As such, multi-level governance is an integral component of Malaysia’s climate strategy and coordination between local and national governments will be essential in reducing emissions and achieving other climate goals. This report addresses these and other key challenges and opportunities Malaysia faces on the road to carbon neutrality.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2026

Exploring Offshore Regional Atlantic Carbon Storage and Infrastructure for Eastern USA (Supporting Communities and Industry for Mid-Atlantic Offshore Carbon Storage Hub)

This final technical report presents a summary of work completed for the project Supporting Communities and Industry for Mid-Atlantic Offshore Carbon Storage Hub (FE0032407), which has been designated EXPLORE-ACS (Exploring Potential Long-Term Offshore Regional Atlantic Carbon Storage). The project is part of the U.S. Department of Energy (DOE) National Energy Technology Laboratory (NETL) funding opportunity announcement 2799 for Regional Initiatives to Accelerate Carbon Capture, Utilization, and Storage (CCUS) Deployment. The objective of the DOE 2799 program is to identify and address the challenges facing commercial deployment of carbon capture, transport, and storage in specific regions of the United States.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2022

AssessCCUS: An Integrated Approach for Aggregating Resources to Enable Techno-Economic and Life Cycle Assessment of Carbon Management Technologies

Carbon capture, utilization, and storage (CCUS) - also sometimes known as carbon management - technologies are becoming an increasingly important part of the portfolio of technologies necessary to mitigate climate change and defossilize industrial production systems (Sick, 2021). These technologies capture carbon dioxide from industrial point sources or from the atmosphere directly and then either sequester it or use it as a carbon source in valuable products. Potential utilization pathways include, but are not limited to, concrete, fuels, and certain commodity chemicals, and sequestration pathways can include permanent geological storage or temporary storage in natural sinks ranging from forests to agricultural soil. Regardless of the pathway, assessment of the economic and environmental performance of the technologies is important for understanding their potential scalability and impact as well as developing plans to minimize life cycle costs and potential environmental trade-offs. A full discussion of potential trade-offs associated with CCUS is outside the scope of this article, but promoting assessment broadly helps to stimulate important conversations about the benefits and drawbacks of any particular technological choice.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2023

An Analysis of the Potential and Cost of the U.S. Refinery Sector Decarbonization

In 2019, U.S. petroleum refineries emitted 196 million metric tons (MT) of CO 2 , while the well-to-gate and the full life cycle CO 2 emissions were significantly higher, reaching 419 and 2843 million MT of CO 2 , respectively. This analysis examines decarbonization opportunities for U.S. refineries and the cost to achieve both refinery level and complete life-cycle CO 2 emission reductions. Here, we used 2019 life-cycle CO 2 emissions from U.S. refineries as a baseline and identified three categories of decarbonization opportunity: (1) switching refinery energy inputs from fossil to renewable sources (e.g., switch hydrogen source); (2) carbon capture and storage of CO 2 from various refining units; and (3) changing the feedstock from petroleum crude to biocrude using various blending levels. While all three options can reduce CO 2 emissions from refineries, only the third can reduce emissions throughout the life cycle of refinery products, including the combustion of fuels (e.g., gasoline and diesel) during end use applications. A decarbonization approach that combines strategies 1, 2, and 3 can achieve negative life-cycle CO 2 emissions, with an average CO 2 avoidance cost of $\$113$ - $\$477$/MT CO 2 , or $\$54$ - $\$227$/bbl of processed crude; these costs are driven primarily by the high cost of biocrude feedstock.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2022

Energy-Storing Cryogenic Carbon Capture™ for Utility and Industrial-scale Processes (Final Report)

This project leverages work completed under funding from previous U.S. Department of Energy (DOE) projects and other sources of funding around the Cryogenic Carbon Capture Process™ (CCC). The purpose of this project is to further develop a perturbation of the CCC process that stores energy called the Cryogenic Carbon Capture™ Energy Storing (CCC-ES) process. The successful completion of the tasks in this project has prepared the CCC-ES process for scaling and developed initial plans and a feasibility analysis for an engineering-scale or small-commercial scale system that can store at least 10 MWh of energy. The specific areas of work in this project are: (1) Develop a conceptual, site-specific integrated process flow diagram: Sustainable Energy Solutions (SES) developed a conceptual, site-specific plan including a process flow diagram for integrating CCC-ES at a specific location. The proposed system was based on a typical engineering-scale CCC system designed to capture 30-50 metric tonnes of CO 2 per day (TPD), with modifications and additional changes and equipment put in place to add the energy storage element to the system. The 30-50 TPD scale corresponds to the required 10 MWh of stored energy. This task includes updating simulation software for transient analysis. SES also coordinated with the Jim Bridger Power Plant in Point of Rocks, Wyoming to get site-specific data. Using these data, SES completed site-specific preliminary process flow diagrams, estimated capital and operating costs for the CCC-ES system, and used the upgraded software package to estimate the primary figures of merit. (2) Complete a technoeconomic analysis (TEA): SES completed a full-scale TEA of the CCC-ES system to meet specific success criteria. This TEA used process information from the host site selected above. (3) Technology and data gap assessment for the CCC-ES process: As part of the technology gap assessment, SES performed an assessment of the best alternative energy storage solutions including figures of merit and operational strengths and weaknesses. SES then compared the proposed system with a discussion of how it addresses the weaknesses of alternative systems, showing for example a cost of stored energy at less than $50/MWh and with a roundtrip efficiency of greater than 95%. This assessment includes technical and other risk analyses and technology gaps with research and development needs to commercialize the process by 2030. Finally, work includes a commercialization roadmap/development pathway outlining the major milestones to move to a commercially operating CCC-ES system. (4) Phase II pre-FEED project plan: SES completed a project plan for the Phase II pre-FEED analysis using the same host site as in the Phase I conceptual study.

03 NATURAL GAS↗
DOE OSTI2020

Food–energy–water implications of negative emissions technologies in a +1.5 °C future

Scenarios for meeting ambitious climate targets rely on large-scale deployment of negative emissions technologies (NETs), including direct air capture (DAC). However, the tradeoffs between food, water and energy created by deploying different NETs are unclear. Here we show that DAC could provide up to 3 GtCO 2 yr -1 of negative emissions by 2035—equivalent to 7% of 2019 global CO 2 emissions—based on current-day assumptions regarding price and performance. DAC in particular could exacerbate demand for energy and water, yet it would avoid the most severe market-mediated effects of land-use competition from bioenergy with carbon capture and storage and afforestation. This could result in staple food crop prices rising by approximately fivefold relative to 2010 levels in many parts of the Global South, raising equity concerns about the deployment of NETs. Overall, these results highlight that delays in aggressive global mitigation action greatly increase the requirement for DAC to meet climate targets, and correspondingly, energy and water impacts.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Geomechanical Study for Stacked Carbon Dioxide Storage in North Dakota

Conference presentation at American Association of Petroleum Geologists (AAPG) Carbon Capture, Utilization, and Storage (CCUS) Conference, Houston, Texas, April 25–27, 2023. When multiple carbon dioxide (CO 2 ) storage targets are present in the subsurface at the same geographic location, a CO 2 storage project may pursue a stacked storage approach. This study focused on assessing geomechanical effects on dedicated storage in stacked saline aquifers during a 20-year CO 2 injection project life.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2023

Supply and Demand Drivers of Global Hydrogen Deployment in the Transition toward a Decarbonized Energy System

The role of hydrogen in energy system decarbonization is being actively examined by the research and policy communities. We evaluate the potential ‘hydrogen economy’ in global climate change mitigation scenarios using the Global Change Analysis Model (GCAM). We consider major hydrogen production methods in conjunction with delivery options to understand how hydrogen infrastructure affects its deployment. We also consider a rich set of hydrogen end-use technologies and vary their costs to understand how demand technologies affect deployment. We find that the availability of hydrogen transmission and distribution infrastructure primarily affects the hydrogen production mix, particularly the share produced centrally versus onsite, whereas assumptions about end-use technology primarily affect the scale of hydrogen deployment. In effect, hydrogen can be a distributed energy vector, enabled by onsite renewable electrolysis and, to a lesser extent, by onsite industrial production using natural gas with carbon capture and storage (CCS). While the share of hydrogen in final energy is small relative to the share of other major energy carriers in our scenarios, hydrogen enables decarbonization in difficult-to-electrify end uses such as industrial high-temperature heat. Its contribution to greenhouse gas mitigation increases as the climate objective is tightened.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Theoretical and Experimental Insights into CO 2 Capture and Methanation over Amine-Grafted Ru-Based Catalysts

Carbon capture and storage (CCS) technologies, along with CO 2 capture and conversion methods, have emerged as crucial research areas to address rising CO 2 emissions. In this study, we seek to understand the mechanistic role of amines in enabling lower-energy pathways for CO 2 conversion. Our research focuses on the development and analysis of dual-functional materials (DFMs) engineered for the reactive capture and conversion (RCC) of CO 2 into methane, utilizing Ru catalysts grafted with amine groups. We employ Density Functional Theory (DFT) calculations using methylamine as a model amine to investigate the impact of amine groups on CO 2 methanation on a Ru(0001) surface, both in the presence and absence of amine groups. The amine ligand alters the carbon coordination environment, promoting direct C–O dissociation and potentially destabilizing the CO* adsorbate, thereby reducing the risk of CO poisoning. Additionally, we observe a preference for hydrogenation, although it becomes more energetically uphill in the amine-bound scenario. Our experiments, however, report similar CO 2 conversion and CH 4 production rates over the synthesized catalysts “Ru/TiO 2 ” and the amine (N-(2-aminoethyl)-3-aminoproplytrimethoxysilane (“diaminosilane”)) deposited catalyst “Diamine−Ru/TiO 2 ”. By constructing comparative reaction-free energy diagrams and performing microkinetic modeling (MKM) simulations, we link our theoretical findings with experimentally observed CO 2 uptake, conversion, and methane production rates. A microkinetic model was employed to investigate the anomaly, showing reduced amine–carbon complex coverage and increased CO 2 coverage at all temperatures. The MKM simulations consistently confirmed these trends. In conclusion, this comprehensive approach offers key insights into the role of the amine-CO 2 bond in methanation, highlighting a pathway toward lower-energy, more efficient CO 2 capture and conversion processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Theory-Enabled High-Throughput Screening of Ion Dissociation Explains Conductivity Enhancements in Diluted Ionic Liquid Mixtures

The growing demand for room-temperature ionic liquids (RTILs) for energy applications necessitates the development of an efficient screening platform. Here, in this study, we successfully developed a fully automated high-throughput RTIL screening platform specifically designed for assessing ionic conductivity. By utilizing the 96 wells of a microtiter plate as individual electrolysis cells, we measured the ionic conductivity of 22 different RTILs, encompassing various combinations of cations and anions, and benchmarked the values with existing literature. We also employed the screening platform to investigate the conductivities of RTIL mixtures with a nonaqueous solvent, ethylene glycol (EG). Specific combinations of RTILs with EG result in approximately 200% enhancement in the conductivity values compared to the pure RTILs. To understand the underlying mechanisms responsible for this enhancement, we developed a theoretical framework for ionic conductivity that considers factors such as the degree of dissociation, viscous forces, and molal volume of the RTIL-EG mixtures. The optimized electrolyte mixture was then employed in the migration-assisted moisture gradient (MAMG) CO 2 capture process to study the effects of improved ionic conductivity on the energy efficiency of the process. Notably, the enhanced conductivity of the RTIL-EG mixture led to a nearly 50% reduction in energy consumption for capturing CO 2 . These outcomes highlight the effectiveness of our strategy in screening RTILs and improving existing processes. Moreover, this fully automated high-throughput setup, combined with the developed theoretical framework, provides a comprehensive platform for screening and studying RTIL mixtures with different solvents, enabling their application in various fields.

25 ENERGY STORAGE↗
DOE OSTI2024

Quantifying air quality co-benefits to industrial decarbonization: the local Air Emissions Tracking Atlas

Many decarbonization technologies have the added co-benefit of reducing short-lived climate pollutants, such as particulate matter (PM), nitrogen oxides (NO x ), and sulfur dioxide (SO 2 ), creating a unique opportunity for identifying strategies that promote both climate change solutions and opportunities for air quality improvement. However, stakeholders and decision-makers may struggle to quantify how these co-benefits will impact public health for the communities most affected by industrial air pollution. To address this problem, the LOCal Air Emissions Tracking Atlas (LOCAETA) fills a data availability and analysis gap by providing estimated air quality benefits from industrial decarbonization options, such as carbon capture and storage (CCS). These co-benefits are calculated using an algorithm that connects disparate datasets that separately report greenhouse gas emissions and other pollutants at U.S. industrial facilities. Version 1.0 of LOCAETA displays the estimated primary PM 2.5 emission reduction co-benefits from additional pretreatment equipment for CCS on industrial and power facilities across the state of Louisiana, as well as the potential for VOC and NH 3 generation. The emission reductions are presented in the tool alongside facility pollutant emissions information and relevant air quality, environmental, demographic, and public health datasets, such as air toxics cancer risk, satellite and in situ pollutant measurements, and population vulnerability metrics. LOCAETA enables regulators, policymakers, environmental justice communities, and industrial and commercial users to compare and contrast quantifiable public health benefits due to air quality impacts from various climate change mitigation strategies using a free and publicly-available tool. Additional pollutant reductions can be calculated using the same methodology and will be available in future versions of the tool.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗