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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Fixed-target serial femtosecond crystallography using in cellulo grown microcrystals

The crystallization of recombinant proteins in living cells is an exciting new approach in structural biology. Recent success has highlighted the need for fast and efficient diffraction data collection, optimally directly exposing intact crystal-containing cells to the X-ray beam, thus protecting the in cellulo crystals from environmental challenges. Serial femtosecond crystallography (SFX) at free-electron lasers (XFELs) allows the collection of detectable diffraction even from tiny protein crystals, but requires very fast sample exchange to utilize each XFEL pulse. Here, an efficient approach is presented for high-resolution structure elucidation using serial femtosecond in cellulo diffraction of micometre-sized crystals of the protein HEX-1 from the fungus Neurospora crassa on a fixed target. Employing the fast and highly accurate Roadrunner II translation-stage system allowed efficient raster scanning of the pores of micro-patterned, single-crystalline silicon chips loaded with living, crystal-containing insect cells. Compared with liquid-jet and LCP injection systems, the increased hit rates of up to 30% and reduced background scattering enabled elucidation of the HEX-1 structure. Using diffraction data from only a single chip collected within 12 min at the Linac Coherent Light Source, a 1.8 Å resolution structure was obtained with significantly reduced sample consumption compared with previous SFX experiments using liquid-jet injection. This HEX-1 structure is almost superimposable with that previously determined using synchrotron radiation from single HEX-1 crystals grown by sitting-drop vapour diffusion, validating the approach. This study demonstrates that fixed-target SFX using micro-patterned silicon chips is ideally suited for efficient in cellulo diffraction data collection using living, crystal-containing cells, and offers huge potential for the straightforward structure elucidation of proteins that form intracellular crystals at both XFELs and synchrotron sources.

Lahey-Rudolph, J. Mia (ORCID:0000000152797267)↗
DOE OSTI2023

AI-accelerated protein-ligand docking for SARS-CoV-2 is 100-fold faster with no significant change in detection

Protein-ligand docking is a computational method for identifying drug leads. The method is capable of narrowing a vast library of compounds down to a tractable size for downstream simulation or experimental testing and is widely used in drug discovery. While there has been progress in accelerating scoring of compounds with artificial intelligence, few works have bridged these successes back to the virtual screening community in terms of utility and forward-looking development. We demonstrate the power of high-speed ML models by scoring 1 billion molecules in under a day (50 k predictions per GPU seconds). We showcase a workflow for docking utilizing surrogate AI-based models as a pre-filter to a standard docking workflow. Our workflow is ten times faster at screening a library of compounds than the standard technique, with an error rate less than 0.01% of detecting the underlying best scoring 0.1% of compounds. Our analysis of the speedup explains that another order of magnitude speedup must come from model accuracy rather than computing speed. In order to drive another order of magnitude of acceleration, we share a benchmark dataset consisting of 200 million 3D complex structures and 2D structure scores across a consistent set of 13 million “in-stock” molecules over 15 receptors, or binding sites, across the SARS-CoV-2 proteome. We believe this is strong evidence for the community to begin focusing on improving the accuracy of surrogate models to improve the ability to screen massive compound libraries 100 × or even 1000 × faster than current techniques and reduce missing top hits. The technique outlined aims to be a fast drop-in replacement for docking for screening billion-scale molecular libraries.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1975

Spacelab user implementation assessment study. Volume 1: Concept development and evaluation

The total matrix of alternate Spacelab processing concepts and the rejection rationale utilized to reduce the matrix of 243 alternates to the final candidate processing concepts are developed. The work breakdown structure used for the systematic estimation and compilation of integration and checkout resources is presented along with descriptors of each element. Program models are provided of the space transportation system, the Spacelab, the orbiter, and the ATL that were used as the basis for the study trades, analyses, and optimizations. Resource requirements for all processing concepts are summarized along with the optimizations of the processing concepts. Concept evaluations including flight-rate sensitivities of the GSE, facilities, Spacelab hardware elements, and personnel are delineated. An analysis is presented of the applicability of the candidate concepts to potential spacelab users. The impact of the use of the western test range as an orbiter/spacelab launch site on the candidate processing concepts is evaluated. An assessment of the geographical co-location of experiment, Spacelab, and orbiter-cargo integration is included. Ownership options of the support module/system igloo are discussed.

Source record↗
NASA NTRS2016

Utilizing the ISS Mission as a Testbed to Develop Cognitive Communications Systems

The ISS provides an excellent opportunity for pioneering artificial intelligence software to meet the challenges of real-time communications (comm) link management. This opportunity empowers the ISS Program to forge a testbed for developing cognitive communications systems for the benefit of the ISS mission, manned Low Earth Orbit (LEO) science programs and future planetary exploration programs. In November, 1998, the Flight Operations Directorate (FOD) started the ISS Antenna Manager (IAM) project to develop a single processor supporting multiple comm satellite tracking for two different antenna systems. Further, the processor was developed to be highly adaptable as it supported the ISS mission through all assembly stages. The ISS mission mandated communications specialists with complete knowledge of when the ISS was about to lose or gain comm link service. The current specialty mandated cognizance of large sun-tracking solar arrays and thermal management panels in addition to the highly-dynamic satellite service schedules and rise/set tables. This mission requirement makes the ISS the ideal communications management analogue for future LEO space station and long-duration planetary exploration missions. Future missions, with their precision-pointed, dynamic, laser-based comm links, require complete autonomy for managing high-data rate communications systems. Development of cognitive communications management systems that permit any crew member or payload science specialist, regardless of experience level, to control communications is one of the greater benefits the ISS can offer new space exploration programs. The IAM project met a new mission requirement never previously levied against US space-born communications systems management: process and display the orientation of large solar arrays and thermal control panels based on real-time joint angle telemetry. However, IAM leaves the actual communications availability assessment to human judgment, which introduces unwanted variability because each specialist has a different core of experience with comm link performance. Because the ISS utilizes two different frequency bands, dynamic structure can be occasionally translucent at one frequency while it can completely interdict service at the other frequency. The impact of articulating structure on the comm link can depend on its orientation at the time it impinges on the link. It can become easy for a human specialist to cross-associate experience at one frequency with experience at the other frequency. Additionally, the specialist's experience is incremental, occurring one nine-hour shift at a time. Only the IAM processor experiences the complete 24x7x365 communications link performance for both communications links but, it has no "learning capability." If the IAM processor could be endowed with a cognitive ability to remember past structure-induced comm link outages, based on its knowledge of the ISS position, attitude, communications gear, array joint angles and tracking accuracy, it could convey such experience to the human operator. It could also use its learned communications link behaviors to accurately convey the availability of future communications sessions. Further, the tool could remember how accurately or inaccurately it predicted availability and correct future predictions based on past performance. The IAM tool could learn frequency-specific impacts due to spacecraft structures and pass that information along as "experience." Such development would provide a single artificial intelligence processor that could provide two different experience bases. If it also "knew" the satellite service schedule, it could distinguish structure blockage from schedule or planet blockage and then quickly switch to another satellite. Alternatively, just as a human operator could judge, a cognizant comm system based on the IAM model could "know" that the blockage is not going to last very long and continue tracking a comm satellite, waiting for it to track away from structure. Ultimately, once this capability was fully developed and tested in the Mission Control Center, it could be transferred on-orbit to support development of operations concepts that include more advanced cognitive communications systems. Future applications of this capability are easily foreseen because even more dynamic satellite constellations with more nodes and greater capability are coming. Currently, the ISS fully employs a 300 million bit-per-second (Mbps) return link for harvesting payload science. In the coming eighteen months, it will step up to 600 Mbps. Already there is talk of a 1.2 billion bit-per-second (Gbps) upgrade for the ISS and laser comm links have already been tested from the ISS. Every data rate upgrade mandates more complicated and sensitive communications equipment which implies greater expertise invested in the human operator. Future on-orbit cognizant comm systems will be needed to meet greater performance demands aboard larger, far more complicated spacecraft. In the LEO environment, the old-style one-satellite-per-spacecraft operations concept will give way to a new concept of a single customer spacecraft simultaneously using multiple comm satellites. Much more highly-dynamic manned LEO missions with decades of crew members potentially increase the demand for communications link performance. A cognizant on-board communications system will meet advanced communications demands from future LEO missions and future planetary missions. The ISS has fledgling components of future exploration programs, both LEO and planetary. Further, the Flight Operations Directorate, through the IAM project, has already begun to develop a communications management system that attempts to solve advanced problems ideally represented by dynamic structure impacting scheduled satellite service. With an earnest project to integrate artificial intelligence into the IAM processor, the ISS Program could develop a cognizant communications system that could be adapted and transferred to future on-orbit avionics designs.

Jackson, Dan↗
DOE OSTI2023

OH Roaming and Beyond in the Unimolecular Decay of the Methyl-Ethyl-Substituted Criegee Intermediate: Observations and Predictions

Alkene ozonolysis generates short-lived Criegee intermediates that are a significant source of hydroxyl (OH) radicals. Here this study demonstrates that roaming of the separating OH radicals can yield alternate hydroxycarbonyl products, thereby reducing the OH yield. Specifically, hydroxybutanone has been detected as a stable product arising from roaming in the unimolecular decay of the methyl-ethyl-substituted Criegee intermediate (MECI) under thermal flow cell conditions. The dynamical features of this novel multistage dissociation plus a roaming unimolecular decay process have also been examined with ab initio kinetics calculations. Experimentally, hydroxybutanone isomers are distinguished from the isomeric MECI by their higher ionization threshold and distinctive photoionization spectra. Moreover, the exponential rise of the hydroxybutanone kinetic time profile matches that for the unimolecular decay of MECI. A weaker methyl vinyl ketone (MVK) photoionization signal is also attributed to OH roaming. Complementary multireference electronic structure calculations have been utilized to map the unimolecular decay pathways for MECI, starting with 1,4 H atom transfer from a methyl or methylene group to the terminal oxygen, followed by roaming of the separating OH and butanonyl radicals in the long-range region of the potential. Roaming via reorientation and the addition of OH to the vinyl group of butanonyl is shown to yield hydroxybutanone, and subsequent C–O elongation and H-transfer can lead to MVK. A comprehensive theoretical kinetic analysis has been conducted to evaluate rate constants and branching yields (ca. 10–11%) for thermal unimolecular decay of MECI to conventional and roaming products under laboratory and atmospheric conditions, consistent with the estimated experimental yield (ca. 7%).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Nondestructive Photo-Cross-Linking of Microphase-Separated Diblock Polymers through Coumarin Dimerization

The effect of long-wavelength ultraviolet photocrosslinking on microphase-separated coumarin-containing block polymers was studied by photo-rheometry and small-angle X-ray scattering. This model system consisted of three photocrosslinkable diblock polymers of poly(methoxyethyl acrylate)-b-poly(hexyl methacrylate-co-coumarin methacrylate) with different volume fractions of the crosslinkable coumarin-containing block, which microphase separated into lamellar and cylindrical morphologies. All polymers stiffened upon exposure to 365 nm light, with much greater relative increases in moduli recorded for lamellae-forming polymers (ca. 3200% increase) compared to the cylinder-forming polymer (ca. 550% increase). Disordering transitions that were evident in uncrosslinked samples were no longer observed after crosslinking in the ordered state, and domain sizes were found to remain stable to heating. The photocrosslinking reaction only proceeded under active irradiation, indicating a high degree of spatiotemporal control over curing in this system. Finally, at constant concentration of couamarin within the crosslinkable block, the cure rate was largely independent of polymer composition, suggesting a constant local concentration of coumarin moieties within the segregated crosslinkable domains. Lastly, these findings establish a set of specific structure-property relationships governing the phase-selective photocrosslinking of diblock polymers that can guide the design of robust nanostructured materials.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2022

Data-Enabled Predictive Control for Building HVAC Systems

Model predictive control is widely used as a control technology for the computation of optimal control inputs of building heating, ventilating, and air conditioning (HVAC) systems. However, both the benefits and widespread adoption of model predictive control (MPC) are hindered by the effort of model creation, calibration, and accuracy of the predictions. In this paper, we apply the data-enabled predictive control (DeePC) algorithm for designing controls for building HVAC systems. The algorithm solely depends on input/output data from the system to predict future state trajectories without the need for system identification. The algorithm relies on the idea that a vector space of all input–output trajectories of a discrete-time linear time-invariant (LTI) system is spanned by time-shifts of a single measured trajectory, given the input signal is persistently exciting. Closed-loop simulations using EnergyPlus are performed to demonstrate the approach. The simulated building modeled in EnergyPlus is a modified commercial large office prototype building served by an air handling unit-variable air volume HVAC system. Temperature setpoints of zones are used as control variables to minimize the HVAC energy cost of the building considering a time-of-use electricity rate structure. Furthermore, sensitivity analysis is conducted to gain insights into the effect of parameter tuning on DeePC performance. Simulation results are used to illustrate the performance of the algorithm and compare the algorithm with model-based MPC and occupancy-based setpoint controller. Overall, DeePC achieves similar performance compared to MPC for lower engineering effort.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

CO 2 hydrogenation over rhodium cluster catalyst nucleated within a manganese oxide framework

Rhodium-based manganese oxide frameworks were explored as a prototype for carbon dioxide reactive capture and conversion. Three-dimensional frameworks of MnOx were utilized as support structures to isolate Rh metal centers. V, Na, and Zn were introduced as counterions to stabilize the structure and for their beneficial effect as promoters. Here, with this multicomponent catalyst, Rh active centers with MnOxs and varied counterions, we were able to selectively tune the catalytic performance of the material via the choice of counterion and structure of the host material. With cryptomelane-type tunnel manganese oxides octahedral molecular sieve (OMS2), we found that Rh-V-OMS2 was highly stable even after 48 hours on stream with a reaction rate of around 1.5x10 -4 mol CO 2 /g Rh /s, surpassing the net reactivity of other initially more active combinations. Furthermore, during CO 2 hydrogenation, in situ XAFS showed that single Rh atoms nucleated into nanoparticles/ sub-nanometer clusters with a coordination number of 5.5 or less. Our finding of the correlation between the reaction rate and particle size offers the potential for enhanced control over the reaction rate by tuning particle size. Our activity study with control experiments demonstrates that the activities of the catalysts are proved due to the unique metal support interaction offered by the Rh-X-MnO.

10 SYNTHETIC FUELS↗
DOE OSTI2025

Near-zero photon bioimaging by fusing deep learning and ultralow-light microscopy

Enhancing the reliability and reproducibility of optical microscopy by reducing specimen irradiance continues to be an important biotechnology target. As irradiance levels are reduced, however, the particle nature of light is heightened, giving rise to Poisson noise, or photon sparsity that restricts only a few (0.5%) image pixels to comprise a photon. Photon sparsity can be addressed by collecting approximately 200 photons per pixel; this, however, requires long acquisitions and, as such, suboptimal imaging rates. Here, we introduce near-zero photon bioimaging, a method that operates at kHz rates and 10,000-fold lower irradiance than standard microscopy. To achieve this level of performance, we uniquely combined a judiciously designed epifluorescence microscope enabling ultralow background levels and AI that learns to reconstruct biological images from as low as 0.01 photons per pixel. We demonstrate that near-zero photon bioimaging captures the structure of multicellular and subcellular features with high fidelity, including features represented by nearly zero photons. Beyond optical microscopy, the near-zero photon bioimaging paradigm can be applied in remote sensing, covert applications, and biomedical imaging that utilize damaging or quantum light.

AI↗
DOE OSTI2023

Solar Canopy Expansion Project (Final Technical Report)

This project is a parking-lot canopy solar photovoltaic system, consisting of four canopy structures and 1,080 470-watt (W) modules. The nameplate rating of the project is 507.6 kilowatts direct current (kWDC) at Standard Test Condition (STC), and 448 kilowatts alternating current (kWAC). It is interconnected to the existing Tribe-owned medium-voltage micro-grid generation system via a step-up transformer and short medium-voltage line. This project offsets energy usage from more expensive existing sources, specifically the Tribe-owned gas-fired engine generators providing the primary power source for existing Tribal facilities and the electric utility, which provides an alternate source. The solar photovoltaic system is a renewable source, which has the benefit of reducing reliance on fossil-fuel burning sources. By reducing demand on existing Tribe-owned conventional generators, the project has avoided the need to add more conventional generation and has prolonged the lifespan of existing gas-fired engine generators. The project reduced energy costs and reliance on fossil-fuel burning power sources, increasing Tribe-owned generating sources and self-reliance, and prolonging the lifespan of existing generators. A side benefit to the project is the production of dozens of covered parking spaces in the existing parking lot.

14 SOLAR ENERGY↗
NASA NTRS1987

Laser induced OMCVD growth of AlGaAs on GaAs

A major factor limiting the efficiency of the GaAs-GaAlAs solar cell is the rate of recombination at the GaAs-AlGaAs interface. Evidence has been previously reported which indicates that recombination at this interface can be greatly reduced if the AlGaAs layer is grown at lower than normal temperatures. The authors examine the epitaxial growth of AlGaAs on GaAs using a horizontal OMCVD reactor and an excimer laser operating in the UV (lambda = 193 nm) region. The growth temperatures were 450 and 500 C. The laser beam was utilized in two orientations: 75 deg angle of incidence and parallel to the substrate. Film composition and structure were determined by Auger electron spectroscopy (AES) and transmission electron microscopy (TEM). Auger analysis of epilayers grown at 500 C with the laser impinging show no carbon or oxygen contamination of the epitaxial layers or interfaces. TEM diffraction patterns of these same epilayers exhibit single crystal (100) zone axis patterns.

Wilt, David M.↗
NASA NTRS1993

Distributed parallel processing applied to an implicit multigrid Euler/Navier-Stokes algorithm

An implicit multigrid algorithm for the solution of the Euler and Navier-Stokes equations has been implemented within the framework of multiple block-structured grids in which the physical domain is spatially decomposed into several blocks and the solution is advanced in parallel on each block. Utilities have been developed to implement such a scheme in a distributed computing environment. The multi-block algorithm is designed so that the explicit residual calculation is identical to that of single-block scheme, and therefore converged solutions for both schemes must be the same. To accelerate convergence, synchronous and asynchronous multigrid strategies are implemented. Significant speedups have been achieved in a multiple processor environment, while convergence rates similar to those of the single-block scheme are observed.

Tysinger, T. L.↗
NASA NTRS2014

The Neutral Gas and Ion Mass Spectrometer on the Mars Atmosphere and Volatile Evolution Mission

The Neutral Gas and Ion Mass Spectrometer (NGIMS) of the Mars Atmosphere and Volatile Evolution Mission (MAVEN) is designed to measure the composition, structure, and variability of the upper atmosphere of Mars. The NGIMS complements two other instrument packages on the MAVEN spacecraft designed to characterize the neutral upper atmosphere and ionosphere of Mars and the solar wind input to this region of the atmosphere. The combined measurement set is designed to quantify atmosphere escape rates and provide input to models of the evolution of the martian atmosphere. The NGIMS is designed to measure both surface reactive and inert neutral species and ambient ions along the spacecraft track over the 125-500 km altitude region utilizing a dual ion source and a quadrupole analyzer.

Gas↗
NASA NTRS2022

Electroactive ZnO: Mechanisms, Conductivity, and Advances in Zn Alkaline Battery Cycling

Zinc oxide is of great interest for advanced energy devices because of its low cost, wide direct bandgap, non-toxicity, and facile electrochemistry. In zinc alkaline batteries, ZnO plays a critical role in electrode passivation, a process that hinders commercialization and remains poorly understood. Here, novel observations of an electroactive type of ZnO formed in Zn-metal alkaline electrodes are disclosed. The electrical conductivity of battery-formed ZnO is measured and found to vary by factors of up to 104, which provides a first-principles-based understanding of Zn passivation in industrial alkaline batteries. Simultaneous with this conductivity change, protons are inserted into the crystal structure and electrons are inserted into the conduction band in quantities up to ≈1020 cm−3 and ≈1 mAh gZnO−1. Electron insertion causes blue electrochromic coloration with efficiencies and rates competitive with leading electrochromic materials. The electroactivity of ZnO is evidently enabled by rapid crystal growth, which forms defects that complex with inserted cations, charge-balanced by the increase of conduction band electrons. This property distinguishes electroactive ZnO from inactive classical ZnO. Knowledge of this phenomenon is applied to improve cycling performance of industrial-design electrodes at 50% zinc utilization and the authors propose other uses for ZnO such as electrochromic devices.

Brendan E. Hawkins↗
DOE OSTI2024

Constructing Highly Porous Low Iridium Anode Catalysts Via Dealloying for Proton Exchange Membrane Water Electrolyzers

Iridium (Ir) is the most active and durable anode catalyst for the oxygen evolution reaction (OER) for proton exchange membrane water electrolyzers (PEMWEs). However, their large-scale applications are hindered by high costs and scarcity of Ir. Lowering Ir loadings below 1.0 mgcm -2 causes significantly reduced PEMWE performance and durability. Therefore, developing efficient low Ir-based catalysts is critical to widely commercializing PEMWEs. Herein, an approach is presented for designing porous Ir metal aerogel (MA) catalysts via chemically dealloying IrCu alloys. In this study, the unique hierarchical pore structures and multiple channels of the Ir MA catalyst significantly increase electrochemical surface area (ECSA) and enhance OER activity compared to conventional Ir black catalysts, providing an effective solution to design low-Ir catalysts with improved Ir utilization and enhanced stability. An optimized membrane electrode assembly (MEA) with an Ir loading of 0.5 mg Ir cm -2 generated 2.0 A cm -2 at 1.79 V, higher than the Ir black at a loading of 2.0 mg Ir cm -2 (1.63 A cm -2 ). The low-Ir MEA demonstrated an acceptable decay rate of ≈40 µV h -1 during durability tests at 0.5 (>1200 h) and 2.0 A cm -2 (400 h), outperforming the commercial Ir-based MEA (175 µV h -1 at 2.0 mg Ir cm -2 ).

36 MATERIALS SCIENCE↗
NASA NTRS1990

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.↗
NASA NTRS2015

Advanced Near Net Shape Technology

The objective of the Advanced Near Net Shape Technology (ANNST) project is to radically improve near net shape manufacturing methods from the current Technology/ Manufacturing Readiness Levels (TRL/MRL 3-4) to the point where they are viable candidates (TRL/ MRL-6) for shortening the time and cost for insertion of new aluminum alloys and revolutionary manufacturing methods into the development/improvement of space structures. Conventional cyrotank manufacturing processes require fabrication of multiple pieces welded together to form a complete tank. A variety of near net shape manufacturing processes has demonstrated excellent potential for enabling single-piece construction of components such as domes, barrels, and ring frames. Utilization of such processes can dramatically reduce the extent of welding and joining needed to construct cryogenic tanks and other aerospace structures. The specific focus of this project is to successfully mature the integrally stiffened cylinder (ISC) process in which a single-piece cylinder with integral stiffeners is formed in one spin/flow forming process. Structural launch vehicle components, like cryogenic fuel tanks (e.g., space shuttle external tank), are currently fabricated via multipiece assembly of parts produced through subtractive manufacturing techniques. Stiffened structural panels are heavily machined from thick plate, which results in excessive scrap rates. Multipiece construction requires welds to assemble the structure, which increases the risk for defects and catastrophic failures.

Vickers, John↗
DOE OSTI2022

Electroactive ZnO: Mechanisms, Conductivity, and Advances in Zn Alkaline Battery Cycling

Zinc oxide is of great interest for advanced energy devices because of its low cost, wide direct bandgap, non-toxicity, and facile electrochemistry. In zinc alkaline batteries, ZnO plays a critical role in electrode passivation, a process that hinders commercialization and remains poorly understood. Here, novel observations of an electroactive type of ZnO formed in Zn-metal alkaline electrodes are disclosed. The electrical conductivity of battery-formed ZnO is measured and found to vary by factors of up to 10 4 , which provides a first-principles-based understanding of Zn passivation in industrial alkaline batteries. Simultaneous with this conductivity change, protons are inserted into the crystal structure and electrons are inserted into the conduction band in quantities up to ≈10 20 cm –3 and ≈1 mAh gZnO –1 . Electron insertion causes blue electrochromic coloration with efficiencies and rates competitive with leading electrochromic materials. The electroactivity of ZnO is evidently enabled by rapid crystal growth, which forms defects that complex with inserted cations, charge-balanced by the increase of conduction band electrons. Furthermore, this property distinguishes electroactive ZnO from inactive classical ZnO. Knowledge of this phenomenon is applied to improve cycling performance of industrial-design electrodes at 50% zinc utilization and the authors propose other uses for ZnO such as electrochromic devices.

36 MATERIALS SCIENCE↗