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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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At least 73 records · Page 4

Adapted Cell Design for the Operando X‑Ray Absorption Study of a Structurally Evolving Cu Nanoparticle Ensemble during the CO2 Electroconversion to Multicarbon Products

An improved understanding of the materials that will sustain the future of energy production, storage, and delivery calls for better characterization tools. Operando characterization methods have thus become essential for investigating electrocatalytic materials. Without their resulting insights, the study of highly performing catalysts post-mortem cannot viably facilitate the further development of functional catalysts. Herein, we present an operando electrochemical cell designed for hard X-ray absorption spectroscopy (XAS) and specifically adapted to the study of an electrocatalytically active Cu nanoparticle ensemble. So far, this nanocatalyst has proven to pose quite a challenge to characterize due to its unique structural dynamics. Adopting a design comparable to the H-cell employed for all activity testing, we report the satisfactory translation of the active site formation into an XAS-compatible cell. The simultaneous collection of CO2-derived products during XAS characterization enabled the operando characterization of this CO2-reducing active structure. We report a Cu–Cu coordination number of the first scattering path higher than suggested in our previous studies, highlighting the importance of monitoring metastable nanoelectrocatalysts in operando. This study illustrates important caveats for the electrocatalysis community when considering the application of operando XAS. Our results highlight that the sample size, homogeneity, and stability determine how to interpret the measured signal. Considering these parameters carefully, the operando EXAFS results confirm the exceptional undercoordinated character of the Cu nanoparticle ensemble during CO2 reduction to C2+ products.

Louisia, Sheena↗

Study of Acoustic Emissions from Composites

The nondestructive evaluation (NDE) of future propulsion systems utilizing advanced composite structures for the storage of cryogenic fuels, such as liquid hydrogen or oxygen, presents many challenges. Economic justification for these structures requires light weight, reusable components with an infrastructure allowing periodic evaluation of structural integrity after enduring demanding stresses during operation. A major focus has been placed on the use of acoustic emission NDE to detect propagating defects, in service, necessitating an extensive study into characterizing the nature of acoustic signal propagation at very low temperatures and developing the methodology of applying AE sensors to monitor cryogenic components. This work addresses the question of sensor performance in the cryogenic environment. Problems involving sensor mounting, spectral response and durability are addressed. The results of this work provides a common point of measure from which sensor selection can be made when testing composite components at cryogenic temperatures.

Walker, James L.↗

International Offshore Geologic Carbon Storage Story Map

The International Offshore Geologic Carbon Storage Story Map provides an overview of offshore geologic carbon storage (GCS) project maturity on a global scale. This story map reviews the history of CO2 storage in offshore sedimentary basins, basic geologic requirements, project timelines and lessons learned through defined project stage progression, areas previously studied for potential future domestic offshore GCS development, and regulatory considerations within different global regions. This resource is a distillation of information collected and recorded in the Offshore Geologic Carbon Storage Inventory Version 1.0 (https://edx.netl.doe.gov/dataset/offshore-gcs-data-inventory).

Assessment↗

Lessons Learned From Designing and Building Low Organic Outgassing Cleanrooms for NASA OSIRIS-REx and Hayabusa2 Curation Facility

NASA Johnson Space Center Astromaterials Acquisition and Curation Office completed construction and commissioning of the OSIRIS-REx and Hayabusa2 cleanroom laboratory suites along with new precision cleaning and advanced curation laboratories consisting of ISO Class 5, 6, and 7 cleanrooms. The new curation facilities are designed for initial receiving, basic characterization, curation processing, and preliminary examination of carbonaceous asteroidal material. The facilities are also designed to enable long-term pristine sample storage to preserve the scientific integrity of each sample to enable future research by the international science community. The scientific study of organics is critical for both missions. The OSIRIS-REx mission instituted a stringent contamination control plan for low organics. Given these mission requirements and long-term storage preservation requirements, cleanroom construction materials were carefully selected to not hinder the scientific search for amino acids and the study of organics in the samples. Cleanroom candidate construction materials were researched for the HVAC system, floors, walls, ceiling, and plenum areas. The team chose several candidate materials that were further tested for their specific outgassing characteristics using ASTM E-595 per ASTM E-2312. The information gained provided the foundation for the final design selection of the cleanroom materials. While material selection is important before and during the facility design phase, the construction phase is where these choices are implemented by the prime construction contractor through final product and material submittals. These submittals are the last check point and changes are often submitted due to engineering/construction conflicts, especially when renovating an existing building. Any new material or equipment/product change must be identified and scrutinized for low particulate shedding and outgassing properties. In some cases, quick testing of new material is required, and compromises must be made in real-time. Careful selection and implementation of cleanroom materials significantly reduced organic and inorganic contamination beyond normal cleanroom baselines.

astromaterials curation↗

Lessons Learned From Designing and Building Low Organic Outgassing Cleanrooms for NASA OSIRIS-REx and Hayabusa2 Curation Facility

NASA Johnson Space Center Astromaterials Acquisition and Curation Office completed construction and commissioning of the OSIRIS-REx and Hayabusa2 cleanroom laboratory suites along with new precision cleaning and advanced curation laboratories consisting of ISO Class 5, 6, and 7 cleanrooms. The new curation facilities are designed for initial receiving, basic characterization, curation processing, and preliminary examination of carbonaceous asteroidal material. The facilities are also designed to enable long-term pristine sample storage to preserve the scientific integrity of each sample to enable future research by the international science community. The scientific study of organics is critical for both missions. The OSIRIS-REx mission instituted a stringent contamination control plan for low organics. Given these mission requirements and long-term storage preservation requirements, cleanroom construction materials were carefully selected to not hinder the scientific search for amino acids and the study of organics in the samples. Cleanroom candidate construction materials were researched for the HVAC system, floors, walls, ceiling, and plenum areas. The team chose several candidate materials that were further tested for their specific outgassing characteristics using ASTM E-595 per ASTM E-2312. The information gained provided the foundation for the final design selection of the cleanroom materials. While material selection is important before and during the facility design phase, the construction phase is where these choices are implemented by the prime construction contractor through final product and material submittals. These submittals are the last check point and changes are often submitted due to engineering/construction conflicts, especially when renovating an existing building. Any new material or equipment/product change must be identified and scrutinized for low particulate shedding and outgassing properties. In some cases, quick testing of new material is required, and compromises must be made in real-time. Careful selection and implementation of cleanroom materials significantly reduced organic and inorganic contamination beyond normal cleanroom baselines.

astromaterials curation↗

Airborne rotary air separator study

Several air breathing propulsion concepts for future earth-to-orbit transport vehicles utilize air collection and enrichment, and subsequent storage of liquid oxygen for later use in the vehicle emission. Work performed during the 1960's established the feasibility of substantially reducing weight and volume of a distillation type air separator system by operating the distillation elements in high 'g' fields obtained by rotating the separator assembly. This contract studied the capability test and hydraulic behavior of a novel structured or ordered distillation packing in a rotating device using air and water. Pressure drop and flood points were measured for different air and water flow rates in gravitational fields of up to 700 g. Behavior of the packing follows the correlations previously derived from tests at normal gravity. The novel ordered packing can take the place of trays in a rotating air separation column with the promise of substantial reduction in pressure drop, volume, and system weight. The results obtained in the program are used to predict design and performance of rotary separators for air collection and enrichment systems of interest for past and present concepts of air breathing propulsion (single or two-stage to orbit) systems.

Acharya, A.↗

Impact of Quaternary Pumped Storage Hydropower on Frequency Response of U.S. Western Interconnection with High Renewable Penetrations

As renewable penetration increases in the United States, maintaining stability and reliability of low-inertia power grid by providing sufficient frequency control capability becomes a challenge. Advanced pumped storage hydro technologies (APSH) will be expected to play an important role for future grid as not only an energy supplier, but also as an ancillary services provider. This paper studies the impact of using quaternary pumped storage hydropower (Q-PSH), as one of the newly proposed APSH technology, to provide primary frequency response. To quantify the impact of Q-PSH on frequency response of the U.S. Western Interconnection, a user-defined dynamic model of Q-PSH is developed on the GE Positive Sequence Load Flow (PSLF) platform and is implemented in a set of detailed U.S. Western Electricity Coordination Council (WECC) planning cases in which renewable penetration levels are 20%, 40%, 60% and 80%. Simulation results show that Q-PSH can help improve frequency nadir and settling frequency comparing to the conventional PSH.

frequency response↗

Impact of Quaternary-Pumped Storage Hydropower on Frequency Response of U.S. Western Interconnection with High Renewable Penetrations: Preprint

As renewable penetration increases in the United States, maintaining stability and reliability of low-inertia power grid by providing sufficient frequency control capability becomes a challenge. Advanced pumped storage hydro technologies (APSH) will be expected to play an important role for future grid as not only an energy supplier, but also as an ancillary services provider. This paper studies the impact of using quaternary pumped storage hydropower (Q-PSH), as one of the newly proposed APSH technology, to provide primary frequency response. To quantify the impact of Q-PSH on frequency response of the U.S. Western Interconnection, a user-defined dynamic model of Q-PSH is developed on the GE Positive Sequence Load Flow (PSLF) platform and is implemented in a set of detailed U.S. Western Electricity Coordination Council (WECC) planning cases in which renewable penetration levels are 20%, 40%, 60% and 80%. Simulation results show that Q-PSH can help improve frequency nadir and settling frequency comparing to the conventional PSH.

frequency response↗

Airborne rotary separator study

Several air breathing propulsion concepts for future earth-to-orbit transport vehicles utilize air collection and enrichment, and subsequent storage of liquid oxygen for later use in the vehicle mission. Work performed during the 1960's established the feasibility of substantially reducing weight and volume of a distillation type air separator system by operating the distillation elements in high 'g' fields obtained by rotating the separator assembly. The purpose of this study was to evaluate various fuels and fuel combinations with the objective of minimizing the weight and increase the ready alert capability of the plane. Fuels will be used to provide energy as well as act as heat sinks for the on-board heat rejection system. Fuel energy was used to provide power for air separation as well as to produce refrigeration for liquefaction of oxygen enriched air, besides its primary purpose of vehicle propulsion. The heat generated in the cycle was rejected to the fuel and water which is also carried on board the vehicle.The fuels that were evaluated include JP4, methane, and hydrogen. Hydrogen served as a comparison to the JP4 and methane cases.

Drnevich, R. F.↗

Insights on seasonal solifluction processes in warm permafrost Arctic landscape using a dense monitoring approach across adjacent hillslopes

Solifluction processes in the Arctic are highly complex, introducing uncertainties in estimating current and future soil carbon storage and fluxes, and assessment of hillslope and infrastructure stability. This study aims to enhance our understanding of triggers and drivers of soil movement of permafrost-affected hillslopes in the Arctic. To achieve this, we established an extensive soil deformation and temperature sensor network, covering 48 locations across multiple hillslopes within a 1 km² watershed on the Seward Peninsula, AK. We report depth-resolved measurements down to 1.8 m depth for May to September 2022, a period conducive to soil movement due to deepening thaw layers and frequent rain events. Over this period, surface movements of up to 334 mm were recorded. In general, these movements occur close to the thawing front, and are initiated as thawing reaches depths of 0.4 to 0.75 m. The largest movements were observed at the top of the south-east facing slope, where soil temperatures are cold (mean annual soil temperatures averaging -1.13°C) and slopes are steeper than 15°. Our analysis highlights three primary factors influencing movements: slope angle, soil thermal conditions, and thaw depth. The latter two significantly impact the generation of pore water pressures at the thaw–freeze interface. Specifically, soil thermal conditions govern the liquid water content, while thaw depth influences both the height of the water column and, consequently, the pressure at the thawing front. These factors affect soil properties, such as cohesion and internal friction angle, which are crucial determinants of slope stability. This underscores the significance of a precise understanding of subsurface thermal conditions, including spatial and temporal variability in soil temperature and thaw depth, when assessing and predicting slope instabilities. Based on our observations, we developed a Factor of Safety proxy that consistently falls below the triggering threshold for all probes exhibiting displacements exceeding 50 mm. This study offers novel insights into patterns and triggers of hillslope movements in the Arctic and provides a venue to evaluate their impact on soil redistribution.

54 ENVIRONMENTAL SCIENCES↗

Williston Basin Resource Study for Commercial-Scale Subsurface Hydrogen Storage

The Energy & Environmental Research Center (EERC), in partnership with the U.S. Department of Energy (DOE) National Energy Technology Laboratory (NETL), the EERC’s State Energy Research Center (SERC), MPLX Operations LLC, and TC Energy Development Holdings Inc. (a subsidiary of TC Energy Corporation), studied the potential for subsurface hydrogen storage and recovery in the Williston Basin of western North Dakota. The project’s goal was to evaluate the feasibility of large-scale, secure geologic H 2 storage to support future hydrogen generation, storage, and use. This work included laboratory testing, H 2 –rock–fluid exposure experiments, literature reviews on H 2 embrittlement, and reservoir modeling and simulations. The study included an assessment of storage potential across three types of storage reservoirs using both reservoir simulation and DOE’s web-based tool SHASTA-HELP (Subsurface Hydrogen Assessment, Storage, and Technology Acceleration – Hydrogen Estimator for Logistical Planning), as well as investigation of potential H 2 production and markets for commercial-scale deployment. Building on prior EERC gas storage research, three storage options were selected for detailed evaluation: the Broom Creek Formation (a clastic saline reservoir), the Dickinson Lodgepole Mounds (DLM) complex (carbonate mud mound structures) of the Lodgepole Formation (an active oil and gas producing reservoir), and the Dunham Salt Interval of the Piper Formation (to be used for engineered salt cavern development). These targets were prioritized based on prior EERC research using datasets related to seal capacity, reservoir quality, mechanical integrity, and injectivity. Exposure tests on Broom Creek and DLM samples showed mineral dissolution and precipitation that increased brine salinity and altered reservoir rock surfaces. Although these results provide useful insight, they are limited by small sample sizes and short-term (30-day) exposure, requiring further study to assess long-term storage integrity. Salt formations were not tested because of their known nonreactivity and established mechanical stability. Results of reservoir simulations performed for a single site demonstrated that the Broom Creek Formation may be capable of receiving up to 42,000 tonnes of injected H 2 over 7 months via one well. H 2 recovery took place over 5 months, resulting in approximately 26,000 tonnes (~62% without cushion gas [CG]). This work suggests water production may be important and subsequent cycles of injection and production may perform more efficiently; however, significant site-specific work in the future is needed to assess actual reservoir performance of injection and withdrawal of H 2 storage. For oil reservoir potential, a multiple-well model was used to simulate injection of approximately 32,000 tonnes of H 2 into a single wellbore while simultaneously producing in place reservoir fluids from four offset wells to maintain reservoir pressure. The simulation results suggested a high recovery (~98%); in addition, cost advantages through existing infrastructure could be realized. Challenges in this reservoir include vi managing gas purity and leakage risks. In both scenarios, production of H 2 takes place in a single-well scenario with 10 cycles (7 months of injection and 5 months of production) over 10 years. Finally, the use of engineered caverns in the Dunhan Salt was evaluated, and the results suggest that while they have a smaller capacity (<1000 tonnes per cavern), they exhibit nearly complete gas recovery (>99%), fast response times, and low purity risk. While caverns in North Dakota may be smaller in capacity, fields can be developed in galleries to accommodate the volumetric needs and rapid turnaround times necessary to meet market demands. Geographic limitations and thin salt intervals in North Dakota may represent less total storage potential than salt domes elsewhere, but significant opportunities exist to expand this market for gas storage in North Dakota. A basinwide assessment was performed to estimate a first-of-its-kind value for H 2 storage on a large scale. DOE’s SHASTA-HELP, combined with EERC simulation work, was used to perform the assessment. Estimated H 2 storage potential varied widely for each formation type. The Broom Creek saline formation was estimated to have a storage potential of approximately 1.7–90.5 million tonnes (MMt). The DLM oil reservoirs were estimated to have 0.07–0.19 MMt of capacity. Notably, each of these estimates relies on significant assumptions regarding reservoir thickness, porosity, permeability, and CG needed for operation. Much research is needed to understand the true site-specific storage resource potential of each formation. Using the Dunham Salt Interval for cavern development may result in as much as 4.79 MMt (up to 2.87 MMt working gas) of H 2 storage potential. An important note for consideration is that the values presented here need significantly more geological characterization and engineering assessments prior to gaining confidence in performance. This will be a focal point for future research and development needs. The basinwide evaluation also indicated that North Dakota has significant H 2 generation potential, with estimates up to a possible 13 MMt annually, suggesting a substantial opportunity for H 2 market development and thus the need for commercial-scale H 2 storage to facilitate growth and resilience. Key Recommendations 1. Conduct detailed site characterization (3D seismic, well logs, core sampling) to reduce geologic uncertainty. 2. Perform techno-economic analyses incorporating market, regulatory, and incentive frameworks. 3. Investigate long-term interactions among H 2 , CGs, well materials, and formations to assess risks. 4. Develop pilot- and field-scale demonstrations to validate models and establish best practices.

03 NATURAL GAS↗

Electrochemical Energy Storage for an Orbiting Space Station

The system weight of a multi hundred kilowatt fuel cell electrolysis cell energy storage system based upon alkaline electrochemical cell technology for use in a future orbiting space station in low Earth orbit (LEO) was studied. Preliminary system conceptual design, fuel cell module performance characteristics, subsystem and system weights, and overall system efficiency are identified. The impact of fuel cell module operating temperature and efficiency upon energy storage system weight is investigated. The weight of an advanced technology system featuring high strength filament wound reactant tanks and a fuel cell module employing lightweight graphite electrolyte reservoir plates is defined.

Martin, R. E.↗

Energy Storage Analysis

This study presents a comprehensive techno-economic characterization of energy storage and exible low carbon power generation technologies that can shift energy across days, weeks, or months to balance daily, weekly, and seasonal disparities in supply and demand. Energy storage technologies evaluated here include pumped hydropower storage (PHS), adiabatic and diabatic compressed air energy storage (CAES), vanadium redox flow batteries (VRBs), pumped thermal energy storage (P-TES), and renewably produced hydrogen stored in either geologic formations or underground pipes with re-electrification via combustion turbines in combined cycles, stationary proton exchange membrane (PEM) fuel cells, or the novel use of PEM fuel cells designed for heavy-duty vehicles (HDVs) which are expected to have shorter lives but also lower capital costs. We also evaluate flexible low-carbon power generation systems, including ethanol combustion in gas turbines and natural gas combustion with carbon capture and sequestration (CCS). We estimate current costs with literature data, use learning rates to characterize future costs, and develop capacity factors calibrated to an 85% renewables grid to calculate the levelized cost of energy (LCOE) of each technology. Results illustrate that at the 12-hour storage duration, PHS and CAES have the lowest LCOE with current costs, and VRBs become competitive if future costs are achieved. At the 120-hour storage duration, hydrogen systems with geologic storage and natural gas with CCS achieve the lowest LCOE in both current and future capital cost scenarios. In particular, the new configuration of HDV-PEM fuel cells with hydrogen storage in geologic formations evaluated here could lower the LCOE by 22-27% compared to stationary fuel cell systems typically evaluated and might help enable very high (>80%) renewable energy electric power systems. P-TES and hydrogen stored in underground pipes are the least-cost options at the 120-hour storage duration rating that do not require some form of geologic storage. Sensitivity analysis and Monte Carlo analysis illustrate that the general trends seen in this study are valid for a wide range of capacity factors and future cost scenarios. The study also illustrates that coproducing and selling hydrogen to other markets could reduce the LCOE of hydrogen systems by up to 39%.

carbon capture and sequestration↗

Environmental Stress Testing of the Single Sample Cylinder: A Proven Consensus Standard for Internal Gas Analysis (IGA) or Residual Gas Analysis (RGA)

In August 2008, Schuessler Consulting was contracted by NASA GSFC in support of the NASA Electronic Parts and Packaging (NEPP) program to perform two separate studies on moisture laden air in a stainless steel cylinder that had been designed to become a consensus standard for Test Method 1018. This Test Method was originally released for hybrids under Mil. Std. 883 but was quickly utilized on other microelectronic devices under the auspice of Mil. Std. 750. The cylinder had subsequently been fabricated for the 750 community. It was back-filled with moist air and subsequently analyzed over a period of time under a previous NASA contract. It had been shown that moisture in the 4000 - 5000 ppm range could be analyzed rather precisely with a mass spectrometer, commonly referred to as a Residual Gas Analyzer (RGA). The scope of this study was to ascertain if the composition and precision varied as a function of thermal shock at sub-zero temperatures and whether there was consensus when the standard was submitted to other RGA units. It was demonstrated and published that the consensus standard would yield precise RGA data for moisture within +/- 1% when optimized for a given RGA unit. It has been subsequently shown in this study at Oneida Research Services, that sub-zero storage did not affect that precision when a well-defined protocol for the analysis was followed. The consensus standard was taken to a second facility for analysis where it was found that moisture adsorption on the transfer lines caused precision to drop to +/- 12%. The Single Sample Cylinder (SSC) is a one liter stainless steel cylinder with associated sampling valves and has considerable weight and volume. But this considerable size allows for approximately 300 gas samples of the same composition to be delivered to any RGA unit. Lastly, a smaller cylinder, approximately 75 cc, of a second consensus standard was fabricated and tested with a different mix of fixed gases where moisture was kept in the 100 ppm range. This second standard has the potential of providing 30 gaseous samples and can be readily shipped to any analytical facility that desires to generate comparison RGA data. A series of comparison residual gas analyses was performed at the Honeywell Federal Manufacturing & Technologies facility in the National Nuclear Facility Administration s plant in Kansas City to complete this project. It was shown that improvements in the precision of a given RGA unit can be done by controlling the cycle time for each analysis and increasing analysis temperatures to minimize moisture adsorption. It was also found that a "one time event" in the subzero storage of the large SSC did not effect the units ability to continuously supply precise samples of the same chemistry, however the "event" caused a permanent +8% shift in the reported value of the moisture content. Lastly, a set of SSC RGA results was plotted on a common graph with DSCC "correlation study" RGA data. The result demonstrates the ability of the SSC to remove many of the individual variances that single, individual samples introduce. The consensus standards are now in storage at Oneida Research Services, one of the DSCC certified houses that does RGA to Military Standards, where they await future studies. The analytical data and the operational parameters of the instruments used are provided in the following discussion. Limitations and suggested means for improvement of both precision and accuracy are provided.

Schuessler, Philipp WH↗

Monitoring and control requirement definition study for Dispersed Storage and Generation (DSG). Volume 3, appendix B: State of the art, trends, and potential growth of selected DSG technologies

Present and future relatively small (30 MW) energy systems, such as solar thermal electric, photovoltaic, wind, fuel cell, storage battery, hydro, and cogeneration can help achieve national energy goals and can be dispersed throughout the distribution portion of an electric utility system. Based on current projections, it appears that dispersed storage and generation (DSG) electrical energy will comprise only a small portion, from 4 to 10 percent, of the national total by the end of this century. In general, the growth potential for DSG seems favorable in the long term because of finite fossil energy resources and increasing fuel prices. Recent trends, especially in the institutional and regulatory fields, favor greater use of the DSGs for the future.

Source record↗

Evaluation of supercritical cryogen storage and transfer systems for future NASA missions

Conceptual designs of Space Transportation Vehicles (STV), and their orbital servicing facilities, that utilize supercritical, single phase, cryogenic propellants were established and compared with conventional subcritical, two phase, STV concepts. The analytical study was motivated by the desire to avoid fluid management problems associated with the storage, acquisition and transfer of subcritical liquid oxygen and hydrogen propellants in the low gravity environment of space. Although feasible, the supercritical concepts suffer from STV weight penalties and propellant resupply system power requirements which make the concepts impractical.

Arif, Hugh↗

Evaluation of supercritical cryogen storage and transfer systems for future NASA missions

Conceptual designs of Space Transportation Vehicles (STV), and their orbital servicing facilities, that utilize supercritical, single phase, cryogenic propellant were established and compared with conventional subcritical, two phases, STV concepts. The analytical study was motivated by the desire to avoid fluid management problems associated with the storage, acquisition and transfer of subcritical liquid oxygen and hydrogen propellants in the low gravity environment of space. Although feasible, the supercritical concepts suffer from STV weight penalties and propellant resupply system power requirements which make the concepts impractical.

Arif, Hugh↗

First-Principles Examination of Multiple Criteria of Organic Solvent Oxidative Stability in Batteries

Oxidative instability of the liquid electrolyte at or near battery cathode oxide surfaces has significant detrimental effects on batteries. Organic solvent molecules are often the fuel and precursors of such degradation processes, releasing electrons and protons that react with cathode oxides and electrolyte anions. These reactions contribute to cathode–electrolyte interphase (CEI) film formation, transition-metal ion dissolution, and phase transformation of the surface regions of the cathode. Here we apply density functional theory calculations to examine four criteria of oxidative stability (oxidation potential, hydrogen removal energies, and initial reactivity on two types of oxide facets) using four different solvent/additive molecules (ethylene carbonate, fluoroethylene carbonate, 1,3-dioxolane, and dimethyl ether). The ranking of molecular stability differs with each criterion. Surprisingly, the all-oxygen-terminated basal planes of layered oxides exhibit lower reaction barriers than spinel surface facets with exposed transition-metal cations, especially for ether solvents; the calculations also suggest basal planes contribute to the dissolution of transition-metal ions. Further, the structure–degradation relation complexity underscores the challenge of understanding the function of the CEI but also offers a guide to future degradation-mitigation strategies including facet engineering. Our predictions and models help establish a framework for future studies relevant to high-voltage conditions.

25 ENERGY STORAGE↗