High Compression-Induced Conductivity in a Layered Cu-Br Perovskite
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99 GENERAL AND MISCELLANEOUS↗
SEARCH · Engineering Papers
Results for “functional replacement”
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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Precisely computing phonons via irreducible derivatives
Computing phonons from first principles is typically considered a solved problem, yet inadequacies in existing techniques continue to yield deficient results in systems with sensitive phonons. Here, in this study, we circumvent this issue using the lone irreducible derivative (LID) and bundled irreducible derivative (BID) approaches to computing phonons via finite displacements, where the former optimizes precision via energy derivatives and the latter provides the most efficient algorithm using force derivatives. A condition number optimized basis for BID is derived which guarantees the minimum amplification of error. Additionally, a hybrid LID-BID approach is formulated, in which select irreducible derivatives computed using LID replace BID results. We illustrate our approach on two prototypical systems with sensitive phonons: the shape memory alloy AuZn and metallic lithium. Comparing our resulting phonons in the aforementioned crystals to calculations in the literature reveals nontrivial inaccuracies. Our approaches can be fully automated, making them well suited for both niche systems of interest and high-throughput approaches.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Numerical Model Sensitivity to Heterogeneous Satellite Derived Vegetation Roughness
The sensitivity of a mesoscale weather prediction model to a 1 km satellite-based vegetation roughness initialization is investigated for a domain within the south central United States. Three different roughness databases are employed: i) a control or standard lookup table roughness that is a function only of land cover type, ii) a spatially heterogeneous roughness database, specific to the domain, that was previously derived using a physically based procedure and Moderate Resolution Imaging Spectroradiometer (MODIS) imagery, and iii) a MODIS climatologic roughness database that like (i) is a function only of land cover type, but possesses domain specific mean values from (ii). The model used is the Weather Research and Forecast Model (WRF) coupled to the Community Land Model within the Land Information System (LIS). For each simulation, a statistical comparison is made between modeled results and ground observations within a domain including Oklahoma, Eastern Arkansas, and Northwest Louisiana during a 4-day period within IHOP 2002. Sensitivity analysis compares the impact the three roughness initializations on time-series temperature, precipitation probability of detection (POD), average wind speed, boundary layer height, and turbulent kinetic energy (TKE). Overall, the results indicate that, for the current investigation, replacement of the standard look-up table values with the satellite-derived values statistically improves model performance for most observed variables. Such natural roughness heterogeneity enhances the surface wind speed, PBL height and TKE production up to 10 percent, with a lesser effect over grassland, and greater effect over mixed land cover domains.
Jasinski, Michael↗
Heat Diffusion in Gases, Including Effects of Chemical Reaction
The diffusion of heat through gases is treated where the coefficients of thermal conductivity and diffusivity are functions of temperature. The diffusivity is taken proportional to the integral of thermal conductivity, where the gas is ideal, and is considered constant over the temperature interval in which a chemical reaction occurs. The heat diffusion equation is then solved numerically for a semi-infinite gas medium with constant initial and boundary conditions. These solutions are in a dimensionless form applicable to gases in general, and they are used, along with measured shock velocity and heat flux through a shock reflecting surface, to evaluate the integral of thermal conductivity for air up to 5000 degrees Kelvin. This integral has the properties of a heat flux potential and replaces temperature as the dependent variable for problems of heat diffusion in media with variable coefficients. Examples are given in which the heat flux at the stagnation region of blunt hypersonic bodies is expressed in terms of this potential.
Hansen, C. Frederick↗
Comparative Life Cycle Evaluation of the Global Warming Potential (GWP) Impacts of Renewable Natural Gas Production Pathways
Renewable Natural Gas (RNG) sources are being considered in future energy strategy discussions as potential replacements for fossil natural gas (FNG). While today’s supply of RNG resources is insufficient to meet U.S. demands, there is significant interest in its viability to supplement and decarbonize the natural gas supply. However, the resources that compare the life cycle global warming potential (GWP) of various RNG production pathways are lacking and focus mostly on a singular pathway. This effort is an attempt to close this gap and provide a comparison between the life cycle GWP of three major RNG pathways and the FNG pathway. The three RNG pathways evaluated are Anaerobic Digestion (AD), Thermal Gasification (TG), and Power-to-Gas (P2G) using various feedstocks. The functional unit is 1MJ of compressed RNG ready for injection into the natural gas transmission network. The results show that RNG production is not always carbon neutral or negative. Depending on the pathway the GWP impact of RNG production can range from -229 to 27 g CO 2 e/MJ compressed RNG, with AD of animal manure and AD of municipal solid waste being the least and the most impactful pathways, respectively, compared to the 10.1 g CO 2 e/MJ impact for compressed FNG.
54 ENVIRONMENTAL SCIENCES↗
Atomically Precise Membranes for the Separation of Gases
Industrial separations require enormous amounts of energy, accounting for approximately half the industrial energy use and 10–15% of the total energy consumption. Distillation alone accounts for about half the energy demand for industrial separations. If these processes could be replaced by an energy-efficient membrane separation process, this energy demand could be reduced by 90%. However, although some membrane processes have made inroads into thermal distillation, for membrane-based separations to replace the distillation process to a far more significant and practical level, new membranes with higher robustness, selectivity, and flux still need be developed. In this membrane development program, we leveraged Temple University’s prior work in spiroligomers to develop robust membrane structures. These structures can be formed into atomically precise pores by controlling the chemical synthesis and the oligomer building blocks to first build precisely controlled macrocycles and then subsequently crosslinking these macrocycles to produce a membrane. Furthermore, through the highly controllable chemistry of our molecular building blocks, not only can we integrate pores with highly controllable and reproducible size and morphology, but we can also target internal functionalization. By using a range of scalable membrane synthesis approaches, combined with control of each and every pores internal chemistry and molecular conformation we can achieve membrane structures that can display the ultimate in high selectivity and permeance. The Mainstream-Temple University membranes can be designed to achieve ultra-selective separations based on the key factors of molecular size, shape, and functionality. In our approach to fabricate scalable atomically precise membranes, we used our molecular Lego nanostructures. We demonstrated an approach to create atomically precise pores within the membrane with pores that are the dimensions of the molecule we are trying to separate. Moreover, in addition to controlling the morphology of the membrane structure by controlling the size of every pore, we can also decorate every pore with precisely targeted and placed functional groups. These accurately placed functional groups can provide selective binding to molecules and provide enhanced selectivity via a facilitated transport mechanism. In Phase II, the Mainstream-Temple University team demonstrated the scalable synthesis of oligomers and the ability to control the pore internal and external functionality, or chemistry, to allow the fabrication of a thin-film membrane. The initial steps of the spiroligomer synthesis to produce the two key bis-amino enantiomer building blocks were scaled from the gram scale to the kilogram scale, obtaining 25 kg of the materials by transferring the procedure to a toll manufacturer. Finally, we successfully optimized the fabrication of these macrocycles into robust membranes. We successfully transitioned from a laboratory based, hard-to-scale Langmuir trough synthesis to a highly scalable, roll-to-roll applicable, interfacial polymerization process. During this Phase II program, we established a platform of atomically precise membranes where our highly controllable, atomically precise macrocycles served as a scaffold with precisely and uniformly controlled pores. Furthermore, this layer can be tailored to accommodate a diverse range of functional groups, which both further controlled the pore size to enhance the sieving effect as well as imparting precisely controlled targeted selectivity through biomimetic molecular interactions. In this Phase II, we established and scaled up a platform approach to both tune the pore size and chemistry as well as scale it to produce membranes that can be applied to a wide range of industries. In future development, the project team expects to scale up both the macrocycle building block production and interfacial polymerization process to produce the atomically precise membrane with targeted pore sizes and pore chemistries.
36 MATERIALS SCIENCE↗
Architecture and evolution of Goddard Space Flight Center Distributed Active Archive Center
The Goddard Space Flight Center (GSFC) Distributed Active Archive Center (DAAC) has been developed to enhance Earth Science research by improved access to remote sensor earth science data. Building and operating an archive, even one of a moderate size (a few Terabytes), is a challenging task. One of the critical components of this system is Unitree, the Hierarchical File Storage Management System. Unitree, selected two years ago as the best available solution, requires constant system administrative support. It is not always suitable as an archive and distribution data center, and has moderate performance. The Data Archive and Distribution System (DADS) software developed to monitor, manage, and automate the ingestion, archive, and distribution functions turned out to be more challenging than anticipated. Having the software and tools is not sufficient to succeed. Human interaction within the system must be fully understood to improve efficiency to improve efficiency and ensure that the right tools are developed. One of the lessons learned is that the operability, reliability, and performance aspects should be thoroughly addressed in the initial design. However, the GSFC DAAC has demonstrated that it is capable of distributing over 40 GB per day. A backup system to archive a second copy of all data ingested is under development. This backup system will be used not only for disaster recovery but will also replace the main archive when it is unavailable during maintenance or hardware replacement. The GSFC DAAC has put a strong emphasis on quality at all level of its organization. A Quality team has also been formed to identify quality issues and to propose improvements. The DAAC has conducted numerous tests to benchmark the performance of the system. These tests proved to be extremely useful in identifying bottlenecks and deficiencies in operational procedures.
Bedet, Jean-Jacques↗
Method and apparatus for multiplexing switch signals
Apparatus for multiplexing switch state signals comprises a plurality of switches and parallel weighted resistors connected in series between circuit ground and a node at a utilization device. The resistors are weighted as a function of a power of the same base, such as the power of the base 2, for coding the multiplexed switch state signals. A constant current source connected between the node and circuit ground drives current over a single cable conductor through the resistor. Each switch may be independently closed to change the switch state voltage signals multiplexed to the node. An analog-to-digital converter connected between the node and circuit ground demultiplexes the switch state signals received at the node and provides a switch state signal at each analog-to-digital output corresponding to the state of the switches at the moment. A potentiometer may replace a resistor and bypass switch combination in a position where the potentiometer has a maximum value of the lowest power of the base in order to multiplex a true analog voltage signal while switch state signals are unambiguously coded and multiplexed. The potentiometer in the least significant position permits the analog value to be in the range from 0 to a maximum corresponding to the least significant position of the switch state encoding. The invention may be used in redundancy systems by duplicating the invention with corresponding switches in each duplication ganged to open and close simultaneously upon operation of a pushbutton switch.
Hannaford, Blake↗
Development of PFLOTRAN Transport Capability for Use in the Waste Isolation Pilot Plant Performance Assessment - 20545
Waste Isolation Pilot Plant (WIPP) performance assessment (PA) calculations estimate the probability of radionuclide release from the repository to the land surface and across the land withdrawal boundary for a regulatory period of 10,000 years after facility closure. Simulations of flow and transport in the repository and the surrounding Salado Formation are foundational to the PA. Because proposed additional waste emplacement panels would result in an asymmetric repository layout, the US Department of Energy (DOE) is preparing to transition to use of a three-dimensional (3-D) model domain for simulation of flow and transport instead of the two-dimensional (2-D) flared grid domain currently used. DOE has charged Sandia National Laboratories with developing the capability necessary to simulate processes affecting flow and transport in the WIPP in PFLOTRAN, an open-source massively parallel multi-phase flow and reactive transport code. The new flow and transport capabilities developed in PFLOTRAN incorporate WIPP-specific process models and will replace the 2-D simulators (BRAGFLO and NUTS) that are currently utilized for Salado flow and transport calculations in WIPP PA. The focus of this paper is on the development of a new Nuclear Waste Transport (NWT) mode in PFLOTRAN that has all of the capabilities necessary for Salado transport simulations, including the ability to handle complete dry-out (100% gas saturation) of arbitrary cells in the model domain, radionuclide mass conservation at step changes in porosity associated with borehole intrusion, and the ability to calculate fluxes on a flared grid. The new PFLOTRAN transport capability and a suite of verification tests were designed around a list of functional requirements for WIPP PA calculations. (authors)
12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
A Theoretical Approach for Reliability Within Information Supply Chains With Cycles and Negations
Complex networks of information processing systems, or information supply chains, present challenges for performance analysis. Here, we establish a mathematical setting, in which a process within an information supply chain can be analyzed in terms of the functionality of the system’s components. Principles of this methodology are rigorously defended and induce a model for determining the reliability for the various products in these networks. Our model does not limit us from having cycles in the network, as long as the cycles do not contain negation. It is shown that our approach to reliability resolves the nonuniqueness caused by cycles in a probabilistic Boolean network. An iterative algorithm is given to find the reliability values of the model, using a process that can be fully automated. This automated method of discerning reliability is beneficial for systems managers. As a systems manager considers systems modification, such as the replacement of owned and maintained hardware systems with cloud computing resources, the need for comparative analysis of system reliability is paramount. The model is extended to handle conditional knowledge about the network, allowing one to make predictions of weaknesses in the system. Finally, to illustrate the model’s flexibility over different forms, it is demonstrated on a system of components and subcomponents.
97 MATHEMATICS AND COMPUTING↗
Status of the ISS Trace Contaminant Control System
A habitable atmosphere is a fundamental requirement for human spaceflight. To meet such a requirement, the cabin atmosphere must be constantly scrubbed to maintain human life and system functionality. The primary system for atmospheric scrubbing of the US on-orbit segment (USOS) of the International Space Station (ISS) is the Trace Contaminant Control System (TCCS). As part of the Environmental Control and Life Support Systems (ECLSS) atmosphere revitalization rack in the US Lab, the TCCS operates continuously, scrubbing trace contaminants generated primarily by two sources: the metabolic offgassing of crew members and the offgassing of equipment in the ISS. It has been online for approximately 95% since activated in February 2001. The TCCS is comprised of a charcoal bed, a catalytic oxidizer, and a lithium hydroxide post-sorbent bed, all of which are designed to be replaced onorbit when necessary. In 2006, all three beds were replaced following an observed increase in the system resistance that occurred over a period several months. The beds were returned to ground and subjected to a test, teardown and evaluation to investigate the root cause(s) of the decrease in flow rate through the system. In addition, various chemical and physical analyses of the bed materials were performed to determine contaminant loading and any changes in performance. This paper will mainly focus on the results of these analyses and how this correlates with what has been observed from archival sampling and onorbit events. This may provide insight into the future performance of the TCCS and rate of change for orbital replacement units in the TCCS.
Macatangay, Ariel V.↗
International Space Station (ISS) Bacterial Filter Elements (BFEs): Filter Efficiency and Pressure Testing of Returned Units
The air revitalization system aboard the International Space Station (ISS) provides the vital function of maintaining a clean cabin environment for the crew and the hardware. This becomes a serious challenge in pressurized space compartments since no outside air ventilation is possible, and a larger particulate load is imposed on the filtration system due to lack of sedimentation due to the microgravity environment in Low Earth Orbit (LEO). The ISS Environmental Control and Life Support (ECLS) system architecture in the U.S. Segment uses a distributed particulate filtration approach consisting of traditional High-Efficiency Particulate Adsorption (HEPA) media filters deployed at multiple locations in each U.S. Segment module; these filters are referred to as Bacterial Filter Elements, or BFEs. These filters see a replacement interval, as part of maintenance, of 2-5 years dependent on location in the ISS. In this work, we present particulate removal efficiency, pressure drop, and leak test results for a sample set of 8 BFEs returned from the ISS after filter replacement. The results can potentially be utilized by the ISS Program to ascertain whether the present replacement interval can be maintained or extended to balance the on-ground filter inventory with extension of the lifetime of ISS beyond 2024. These results can also provide meaningful guidance for particulate filter designs under consideration for future deep space exploration missions.
Filtration↗
Chrono-Validation of Near-Real-Time Landslide Susceptibility Models via Plugin Statistical Simulations
The idea behind any validation scheme in landslide susceptibility studies is to test whether a model calibrated on a certain data can predict an unknown dataset of the same nature (landslide presences/absences and covariates). Almost the entirety of landslide susceptibility studies are validated by subsetting a single dataset into a training and test sets. This dataset usually corresponds either to event-specific or to historical inventories. Very rarely, a multi-temporal inventory is available and, in the few cases where this condition is met, the validation practices involve training a model on a specific landslide inventory, deriving a single predictive equation and validating it on a subsequent landslide inventory. This commonly leads landslide predictive studies, even those with a strong statistical rigor, to neglect the uncertainty estimation in their modeling scheme. In statistics, validation can also be performed via statistical simulations. This means that after fitting a given model, one can generate any number of predictive functions and test their predictive skills on any type and number of unknown datasets. In this work, we take a similar direction and we apply it to model and validate three separate co-seismic inventories, including an uncertainty estimation phase. We mapped these inventories within the same area in Indonesia, for three earthquakes occurred in 2012, 2017 and 2018. Specifically, we build three event-specific Bayesian Generalize Additive Models of the binomial family. From each model we then simulate 1000 predictive realizations over the remaining two inventories, by using a plug-in scheme where all the morphometric covariates are kept fixed and only the ground motion is replaced according to the prediction target. By doing so, we introduce a new analytical tool for near-real-time landslide predictive purposes, which is able to produce a probabilistic model which stands in between the definitions of susceptibility and hazard. In fact, our model is able to accurately estimate “where” and “when” - although not “how frequently” - landslide have occurred by featuring the multitemporal information of the trigger. In our findings, the simulations are quite similar to the fitted models; and the nine combinations we analyse produce excellent performance. This result confirms the assumption that “the past is the key to the future”, as we show that the relative contribution of each variable and their interactions in each probabilistic model remains practically the same across temporal replicates. This information is not trivial because it supports the routines implemented in global near-real-time applications.
Temporal validation↗
Homologous Alkali Metal Copper Rare-Earth Chalcogenides A 2 Cu 2 n Ln 4 Q 7+ n ( n = 1, 2, 3)
Twenty-seven new members of the A 2 Cu 2n Ln 4 Q 7+n (A = Cs, Rb; Ln = La-Nd, Sm, Gd-Yb; Q = S, Se) homologous series were synthesized in one of three structural types (indicated by n = 1, 2, 3). All the compounds contained 3D frameworks with alkali-metal-containing tunnels. For each increment in n, one Cu 2 Q was added, which was incorporated into the framework as an edge-sharing tetrahedron by replacing a square planar chalcogenide site. High-throughput DFT calculations predicted many of the phases to be thermodynamically stable. These predictions were compared with the synthesis results for the phases formed in each composition space. In the syntheses, heavier lanthanides showed a preference to start forming the n = 3 ACu 3 Ln 2 Q 5 , which is consistent with the predictions. RbCuNd 2 Se 4 and RbCuTb 2 Se 4 were found to be thermally stable under vacuum at temperatures up to 1000 °C. Optical measurements revealed band gaps of 1.55(5) and 1.62(5) eV for CsCuCe 2 Se 4 and RbCuTb 2 Se 4 , respectively, and a work function of 4.83(5) eV for CsCuPr 2 Se 4 . Additionally, some n = 3 ACu 3 Ln 2 Qs compounds exhibit a negative phonon mode because of a copper atom coordination, which may distort to a trigonal planar geometry at sufficiently low temperatures. The dynamic instabilities and the predicted distortion in the copper tetrahedra for the n = 3 ACu 3 Ln 2 Q 5 compounds were found to have a linear relationship with the atomic number of the lanthanides and the electronegativity of the lanthanides. In conclusion, the A 2 Cu 2 n Ln 4 Q 7+n compounds can potentially find application as high-temperature thermoelectric materials and other semiconductors.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Additive-Induced Morphology Change of Polymer Film Enables Enhanced Charge Mobility and Faster Organic Electrochemical Transistor Switching
Conjugated polymers (CPs) play an important role in organic electrochemical transistors (OECTs) for bioelectronics and related applications, where they serve as channel materials. Currently, most successful polymers for CPs are re-engineered from traditional CPs by replacing hydrophobic alkyl side chains with hydrophilic ethylene glycol or ionic groups. Frustratingly, the enhanced ion transport often compromises the charge mobility of the original CP. In this work, we present an additive-mediated method to construct a modified poly(3-hexylthiophene) (P3HT) film to enable efficient ion migration. The additive is designed with a cleavable diazo group that releases nitrogen and 2-methoxyethanol, a volatile compound, to alter the P3HT film morphology. OECTs based on the film exhibit improved response times. Interestingly, the process also enhances the crystallinity of P3HT, leading to higher hole mobility compared with pristine P3HT. This study proposes an in situ strategy to achieve the functionality of the OMIEC via morphological regulation, offering a promising route to simultaneously enhance both ion accessibility and charge mobility.
Organic polymers↗
Space station common module network topology and hardware development
Conceptual space station common module power management and distribution (SSM/PMAD) network layouts and detailed network evaluations were developed. Individual pieces of hardware to be developed for the SSM/PMAD test bed were identified. A technology assessment was developed to identify pieces of equipment requiring development effort. Equipment lists were developed from the previously selected network schematics. Additionally, functional requirements for the network equipment as well as other requirements which affected the suitability of specific items for use on the Space Station Program were identified. Assembly requirements were derived based on the SSM/PMAD developed requirements and on the selected SSM/PMAD network concepts. Basic requirements and simplified design block diagrams are included. DC remote power controllers were successfully integrated into the DC Marshall Space Flight Center breadboard. Two DC remote power controller (RPC) boards experienced mechanical failure of UES 706 stud-mounted diodes during mechanical installation of the boards into the system. These broken diodes caused input to output shorting of the RPC's. The UES 706 diodes were replaced on these RPC's which eliminated the problem. The DC RPC's as existing in the present breadboard configuration do not provide ground fault protection because the RPC was designed to only switch the hot side current. If ground fault protection were to be implemented, it would be necessary to design the system so the RPC switched both the hot and the return sides of power.
Anderson, P.↗
Electromagnetic compatibility and the all-electric airplane
NASA is studying the feasibility of installing 'all-electric' controls in future commercial aircraft, replacing the current hydraulic and pneumatic systems. Planes utilizing such equipment should weigh less and be cheaper to maintain, but might also be susceptible to interference from undesired external electromagnetic fields. Possible sources of these extraneous signals include radio and television broadcasters, two-way communications stations, and radar installations of all kinds. One way to reduce the hazard would be to use fiber-optic cables to carry signals from the cockpit to the various points of use, a concept known as 'fly-by-light' or FBL. However, electrical circuits (PBW, or 'power-by-wire') would still be required at both ends of the cables to perform control functions, so the possibility of harmful interference would remain. Computer models for two different antennas were created in order to find the magnitude of the electric fields which would be generated in the airspace around them while in the transmit mode. The first antenna was a horizontal 'rhombic' used by the Voice of America (VOA) for long-distance short-wave broadcasting. The second antenna was a multi-element 'log-periodic dipole array' (LPDA) of a type often used for two-way radio communications. For each case, a specified amount of power was applied in the computer model, and the resulting electric field intensity was predicted at a variety of locations surrounding the antenna. This information will then be used to calculate the levels of interference which could occur inside an airplane flying in the vicinity of these radiation emitters.
Christman, Al↗
Facile Synthesis of Oxyhydrides by Reaction with NaBH 4 in an Open System
Oxyhydrides are an intriguing class of materials in which there is partial replacement of the oxide ion with hydride ions and oxygen vacancies. Conventional synthesis relies on vacuum sealed ampules, using long reaction times at high temperatures, limiting accessibility. Here, we demonstrate a rapid, ambient-pressure route to oxyhydride formation using NaBH 4 under flowing argon in just 1 h. This approach significantly lowers experimental barriers, enabling broader exploration of these materials. The maximum hydride incorporation, obtained using a reaction temperature of 400 °C, is given by the formula SrTiO 2.945 H 0.049 , where the hydride, oxygen vacancy, and unpaired electron concentrations are determined through thermogravimetric analysis, quantitative solid-state nuclear magnetic resonance (NMR) spectroscopy, and electron paramagnetic resonance (EPR) spectroscopy. Density functional theory simulations of the 1 H NMR shifts for candidate point defects support the assignment of the observed hydride peak, validating the efficacy of the synthetic approach. A combination of in situ and ex situ studies of the reaction pathway reveal that hydride incorporation into the perovskite occurs via direct solid-solid reaction, with higher reaction temperatures favoring NaBH 4 decomposition and H 2 (g) release over oxyhydride formation. The electronic defect structure established from the EPR and NMR studies indicate that, at ambient temperature, anion vacant sites are occupied by single electrons, whereas hydride sites do not trap electrons. As a result, this work establishes a scalable synthesis strategy and provides a computational-experimental framework for understanding defect chemistry in oxyhydrides, opening pathways for their integration into energy and electronic applications.
Anions↗