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NASA NTRS2013

Mixed Integer Programming and Heuristic Scheduling for Space Communication

Optimal planning and scheduling for a communication network was created where the nodes within the network are communicating at the highest possible rates while meeting the mission requirements and operational constraints. The planning and scheduling problem was formulated in the framework of Mixed Integer Programming (MIP) to introduce a special penalty function to convert the MIP problem into a continuous optimization problem, and to solve the constrained optimization problem using heuristic optimization. The communication network consists of space and ground assets with the link dynamics between any two assets varying with respect to time, distance, and telecom configurations. One asset could be communicating with another at very high data rates at one time, and at other times, communication is impossible, as the asset could be inaccessible from the network due to planetary occultation. Based on the network's geometric dynamics and link capabilities, the start time, end time, and link configuration of each view period are selected to maximize the communication efficiency within the network. Mathematical formulations for the constrained mixed integer optimization problem were derived, and efficient analytical and numerical techniques were developed to find the optimal solution. By setting up the problem using MIP, the search space for the optimization problem is reduced significantly, thereby speeding up the solution process. The ratio of the dimension of the traditional method over the proposed formulation is approximately an order N (single) to 2*N (arraying), where N is the number of receiving antennas of a node. By introducing a special penalty function, the MIP problem with non-differentiable cost function and nonlinear constraints can be converted into a continuous variable problem, whose solution is possible.

Lee, Charles H.↗

DOE OSTI2025

Lyotropic Liquid Crystal Mediated Assembly of Donor Polymers Enhances Efficiency and Stability of Blade-Coated Organic Solar Cells

Conjugated polymers can undergo complex, concentration-dependent self-assembly during solution processing, yet little is known about its impact on film morphology and device performance of organic solar cells. Herein, lyotropic liquid crystal (LLC) mediated assembly across multiple conjugated polymers is reported, which generally gives rise to improved device performance of blade-coated non-fullerene bulk heterojunction solar cells. Using D18 as a model system, the formation mechanism of LLC is unveiled employing solution X-ray scattering and microscopic imaging tools: D18 first aggregates into semicrystalline nanofibers, then assemble into achiral nematic LLC which goes through symmetry breaking to yield a chiral twist-bent LLC. The assembly pathway is driven by increasing solution concentration – a common driving force during evaporative assembly relevant to scalable manufacturing. This assembly pathway can be largely modulated by coating regimes to give 1) lyotropic liquid crystalline assembly in the evaporation regime and 2) random fiber aggregation pathway in the Landau–Levich regime. The chiral liquid crystalline assembly pathway resulted in films with crystallinity 2.63 times that of films from the random fiber aggregation pathway, significantly enhancing the T80 lifetime by 50-fold. The generality of LLC-mediated assembly and enhanced device performance is further validated using polythiophene and quinoxaline-based donor polymers.

14 SOLAR ENERGY↗

DOE OSTI2024

Catalytic, Spectroscopic, and Theoretical Studies of Fe 4 S 4 -Based Coordination Polymers as Heterogenous Coupled Proton–Electron Transfer Mediators for Electrocatalysis

Iron–sulfur clusters play essential roles in biological systems, and thus synthetic [Fe 4 S 4 ] clusters have been an area of active research. Recent studies have demonstrated that soluble [Fe 4 S 4 ] clusters can serve as net H atom transfer mediators, improving the activity and selectivity of a homogeneous Mn CO 2 reduction catalyst. Here, in this work, we demonstrate that incorporating these [Fe 4 S 4 ] clusters into a coordination polymer enables heterogeneous H atom transfer from an electrode surface to a Mn complex dissolved in solution. A previously reported solution-processable Fe 4 S 4 -based coordination polymer was successfully deposited on the surfaces of different electrodes. The coated electrodes serve as H atom transfer mediators to a soluble Mn CO 2 reduction catalyst displaying good product selectivity for formic acid. Furthermore, these electrodes are recyclable with a minimal decrease in activity after multiple catalytic cycles. The heterogenization of the mediator also enables the characterization of solution-phase and electrode surface species separately. Surface enhanced infrared absorption spectroscopy (SEIRAS) reveals spectroscopic signatures for an in situ generated active Mn–H species, providing a more complete mechanistic picture for this system. The active species, reaction mechanism, and the protonation sites on the [Fe 4 S 4 ] clusters were further confirmed by density functional theory calculations. The observed H atom transfer reactivity of these coordination polymer-coated electrodes motivates additional applications of this composite material in reductive H atom transfer electrocatalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Electrodeposition of Magnonic V(tetracyanoethylene) 2 Thin Films

Molecule-based magnetic materials have been identified as promising candidates for application in magnonic technologies, owing not only to their solution processability but also because they can exhibit narrow ferromagnetic resonance (FMR) linewidths and low Gilbert damping coefficients—crucial prerequisites for the transmission of coherent magnons over macroscopic distances. In particular, V(TCNE) 2 , a compound with a threedimensional network structure composed of vanadium(II) centers linked by tetracyanoethylene (TCNE •− ) radical anions, displays magnonic properties comparable to yttrium iron garnet, the quintessential magnonic material in the field. However, existing solution and chemical vapor deposition methods for synthesizing V(TCNE) 2 require the use of highly reactive zero-valent molecular vanadium precursors, stymying research on this important material. Herein, we report a facile electrochemical method for the deposition of thin films of V(TCNE) 2 using readily obtainable and stable divalent vanadium precursors and TCNE •− anions generated by electrochemical reduction. Magnetization measurements reveal that the films exhibit ferrimagnetic ordering above room temperature, consistent with V(TCNE) 2 films synthesized via other methods. Moreover, the electrodeposited films exhibit narrow FMR linewidths as low as 17.5 G and a low Gilbert damping coefficient of 1.1 × 10 −3 , values that are on par with some currently integrated metallic magnonic materials. More generally, these results demonstrate that electrodeposition can provide a straightforward means of generating highperformance magnonic materials using readily available molecular precursors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1985

An incremental block-line-Gauss-Seidel method for the Navier-Stokes equations

A block-line-Gauss-Seidel (LGS) method is developed for solving the incompressible and compressible Navier-Stokes equations in two dimensions. The method requires only one block-tridiagonal solution process per iteration and is consequently faster per step than the linearized block-ADI methods. Results are presented for both incompressible and compressible separated flows: in all cases the proposed block-LGS method is more efficient than the block-ADI methods. Furthermore, for high Reynolds number weakly separated incompressible flow in a channel, which proved to be an impossible task for a block-ADI method, solutions have been obtained very efficiently by the new scheme.

Napolitano, M.↗

DOE OSTI2023

Photoconversion in Disordered Semiconductors: Spatial, Spectral, and Temporal Insights through Nonlinear Microscopy (Final Technical Report)

Conversion of solar photons to useable energy requires two processes to occur successfully in a light-harvesting material: 1) the initial photoexcited state must efficiently produce excited states that are free to move, and 2) those states must be transported to a new location where they can do useful work before any potential is lost as heat. The core focus of this project examined the spatial and energetic dynamics of these two primary events of photoconversion in solution-processed semiconducting materials. The electronic properties of these systems are complex and strongly influenced by the cumulative interaction of local morphology and composition, along with defects, interfaces, and trap sites. It is therefore important to interrogate these systems at the local level, where structural and compositional heterogeneity can be precisely correlated to variation in functionality. Utilizing ultrafast laser spectroscopy coupled together with optical microscopy, this project examined how excited states and free charges spatially and energetically evolve on length scales between 10 nanometers and 10 microns and on timescales from 50 femtoseconds to 1 nanosecond. Insights gained from measurements made on these characteristic length and time scales provided new insight into how macroscopic functionality in disordered photovoltaic materials emerges from the interplay of nanoscale and mesoscale interactions.

14 SOLAR ENERGY↗

NASA NTRS2003

The Highly Robust Electrical Interconnects and Ultrasensitive Biosensors Based on Embedded Carbon Nanotube Arrays

We report on our recent breakthroughs in two different applications using well-aligned carbon nanotube (CNT) arrays on Si chips, including (1) a novel processing solution for highly robust electrical interconnects in integrated circuit manufacturing, and (2) the development of ultrasensitive electrochemical DNA sensors. Both of them rely on the invention of a bottom-up fabrication scheme which includes six steps, including: (a) lithographic patterning, (b) depositing bottom conducting contacts, (c) depositing metal catalysts, (d) CNT growth by plasma enhanced chemical vapor deposition (PECVD), (e) dielectric gap-filling, and (f) chemical mechanical polishing (CMP). Such processes produce a stable planarized surface with only the open end of CNTs exposed, whch can be further processed or modified for different applications. By depositing patterned top contacts, the CNT can serve as vertical interconnects between the two conducting layers. This method is fundamentally different fiom current damascene processes and avoids problems associated with etching and filling of high aspect ratio holes at nanoscales. In addition, multiwalled CNTs (MWCNTs) are highly robust and can carry a current density of 10(exp 9) A/square centimeters without degradation. It has great potential to help extending the current Si technology. The embedded MWCNT array without the top contact layer can be also used as a nanoelectrode array in electrochemical biosensors. The cell time-constant and sensitivity can be dramatically improved. By functionalizing the tube ends with specific oligonucleotide probes, specific DNA targets can be detected with electrochemical methods down to subattomoles.

Li, Jun↗

NASA NTRS1994

Merging Intelligent Systems Technologies with CFD Analysis Strategies: Prototype Development at NASA Ames

A collaborative team of researchers from fields of Computational Fluid Dynamics (CFD), fluid physics, computer architectures, and computer science and knowledge engineering have begun work on a prototype system that addresses several of industry's concerns in using NASA-developed CFD codes as part of the design cycle. A major problem exists in the application of CFD technologies within the aeronautics design cycle due primarily to misunderstandings in the ranges of applicability of the various solver codes or turbulence models. Features that arise during the CFD solution process need to be discriminated and recognized as actual flow features with physical support in the geometry and flow conditions of the problem being solved, or as numerical or non-physical errors arising from mis-application of solver code and its parameters, gridding strategies, or discretization. interpolations. The fundamental concept is to develop an intelligent computational system that can accept the engineer's definition of the problem and construct an optimal CFD solution. To do this requires capturing both the knowledge of how to apply the various CFD tools and how to adapt the application of those tools to flow structures as they evolve during the flow simulation. Embedded within this adaptive system approach is the additional desire to automatically identify and quantify the quality of resolution of the pertinent flow structures, be they genuine or error-induced, and then to adjust the solution strategy accordingly. This paper discusses the status of that prototyping effort.

Thompson, David E.↗

DOE OSTI2022

LaSDI: Parametric Latent Space Dynamics Identification

Enabling fast and accurate physical simulations with data has become an important area of computational physics to aid in inverse problems, design-optimization, uncertainty quantification, and other various decision-making applications. This paper presents a data-driven framework for parametric latent space dynamics identification procedure that enables fast and accurate simulations. The parametric model is achieved by building a set of local latent space model and designing an interaction among them. An individual local latent space dynamics model achieves accurate solution in a trust region. By letting the set of trust region to cover the whole parameter space, our model shows an increase in accuracy with an increase in training data. Herein we introduce two different types of interaction mechanisms, i.e., point-wise and region-based approach. Both linear and nonlinear data compression techniques are used. We illustrate the framework of Latent Space Dynamics Identification (LaSDI) enable a fast and accurate solution process on various partial differential equations, i.e., Burgers’ equations, radial advection problem, and nonlinear heat conduction problem, achieving 0 (100)x speed-up and 0 (1)% relative error with respect to the corresponding full order models.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1996

Elliptic Volume Grid Generation for Viscous CFD Parametric Design Studies

This paper presents a robust method for the generation of zonal volume grids of design parametrics for aerodynamic configurations. The process utilizes simple algebraic techniques with parametric splines coupled with elliptic volume grid generation to generate isolated zonal grids for changes in body configuration needed to perform parametric design studies. Speed of the algorithm is maximized through the algebraic methods and reduced number of grid points to be regenerated for each design parametric without sacrificing grid quality and continuity within the volume domain. The method is directly applicable to grid reusability, because it modifies existing ow adapted volume grids and enables the user to restart the CFD solution process with an established flow field. Use of this zonal approach reduces computer usage time to create new volume grids for design parametric studies by an order of magnitude, as compared to current methods which require the regeneration of an entire volume grid. A sample configuration of a proposed Single Stage-to-Orbit Vehicle is used to illustrate an application of this method.

Alter, Stephen J.↗

DOE OSTI2021

Manipulating polymer composition to create low-cost, high-fidelity sensors for indoor CO2 monitoring

Abstract Carbon dioxide (CO 2 ) has been linked to many deleterious health effects, and it has also been used as a proxy for building occupancy measurements. These applications have created a need for low-cost and low-power CO 2 sensors that can be seamlessly incorporated into existing buildings. We report a resonant mass sensor coated with a solution-processable polymer blend of poly(ethylene oxide) (PEO) and poly(ethyleneimine) (PEI) for the detection of CO 2 across multiple use conditions. Controlling the polymer blend composition and nanostructure enabled better transport of the analyte gas into the sensing layer, which allowed for significantly enhanced CO 2 sensing relative to the state of the art. Moreover, the hydrophilic nature of PEO resulted in water uptake, which provided for higher sensing sensitivity at elevated humidity conditions. Therefore, this key integration of materials and resonant sensor platform could be a potential solution in the future for CO 2 monitoring in smart infrastructure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2002

Nature of the Organic Signature in Dust from the Interstellar Medium: Laboratory Analog Studies

We measured the infrared (IR) nu(sub CH) absorption bands around 3.4 microns (2800 - 3000 cm(sup -1) in large laboratory-grown magnesium oxide (MgO) and natural olivine single crystals that crystallized from CO/CO2/H2O saturated melts. These bands are very similar to those from many astronomical sources, such as from dust in the diffuse interstellar medium (ISM), from the outflow of evolved stars, etc., and they are characteristic of aliphatic -CH2- and -CH3 entities. In our laboratory single crystals the VCH bands arise from C-H entities that were introduced by a solid solution process, and that are imbedded in the mineral matrix in form of polyatomic C(sub n) entities with C atoms bonded to O and to H. Heating breaks the C-H bonds, causing hydrogen to disperse in the mineral matrix. C-H bonds are re-established rapidly during annealing. We propose that dust grains probably contain the same type of internal C(sub n)-H entities in solid matrix rather than an external organic layer covering the grain surfaces. Thermodynamical arguments show that the concentration of organics in solid solution in small grains can be comparable to that found in astronomical environments.

Freund, M. M.↗

NASA NTRS2017

Aeroelastic Uncertainty Quantification Studies Using the S4T Wind Tunnel Model

This paper originates from the joint efforts of an aeroelastic study team in the Applied Vehicle Technology Panel from NATO Science and Technology Organization, with the Task Group number AVT-191, titled "Application of Sensitivity Analysis and Uncertainty Quantification to Military Vehicle Design." We present aeroelastic uncertainty quantification studies using the SemiSpan Supersonic Transport wind tunnel model at the NASA Langley Research Center. The aeroelastic study team decided treat both structural and aerodynamic input parameters as uncertain and represent them as samples drawn from statistical distributions, propagating them through aeroelastic analysis frameworks. Uncertainty quantification processes require many function evaluations to asses the impact of variations in numerous parameters on the vehicle characteristics, rapidly increasing the computational time requirement relative to that required to assess a system deterministically. The increased computational time is particularly prohibitive if high-fidelity analyses are employed. As a remedy, the Istanbul Technical University team employed an Euler solver in an aeroelastic analysis framework, and implemented reduced order modeling with Polynomial Chaos Expansion and Proper Orthogonal Decomposition to perform the uncertainty propagation. The NASA team chose to reduce the prohibitive computational time by employing linear solution processes. The NASA team also focused on determining input sample distributions.

Nikbay, Melike↗

DOE OSTI2023

Luminescent Bimetallic Two-Coordinate Gold(I) Complexes Utilizing Janus Carbenes

A series of bimetallic carbene-metal-amide (cMa) complexes have been prepared with bridging biscarbene ligands to serve as a model for the design of luminescent materials with large oscillator strengths and small energy differences between the singlet and triplet states (ΔE ST ). The complexes have a general structure (R 2 N)Au(:carbene—carbene:)Au(NR 2 ). The bimetallic complexes show solvation-dependent absorption and emission that is analyzed in detail. It is found that the molar absorptivity of the bimetallic complexes is correlated with the energy barrier to rotation of the metal–ligand bond. The bimetallic cMa complexes also exhibit short emission lifetimes (τ = 200–300 ns) with high photoluminescence efficiencies (Φ PL > 95%). The radiative rates of bimetallic cMa complexes are 3–4 times faster than that of the corresponding monometallic complexes. Analysis of temperature-dependent luminescence data indicates that the lifetime for the singlet state (τS 1 ) of bimetallic cMa complexes is near 12 ns with a ΔE ST of 40–50 meV. Here the presented compounds provide a general design for cMa complexes to achieve small values for ΔE ST while retaining high radiative rates. Solution-processed organic light-emitting devices (OLEDs) made using two of the complexes as luminescent dopants show high efficiency and low roll-off at high luminance.

14 SOLAR ENERGY↗

NASA NTRS1999

A Single-Lap Joint Adhesive Bonding Optimization Method Using Gradient and Genetic Algorithms

A natural process for any engineer, scientist, educator, etc. is to seek the most efficient method for accomplishing a given task. In the case of structural design, an area that has a significant impact on the structural efficiency is joint design. Unless the structure is machined from a solid block of material, the individual components which compose the overall structure must be joined together. The method for joining a structure varies depending on the applied loads, material, assembly and disassembly requirements, service life, environment, etc. Using both metallic and fiber reinforced plastic materials limits the user to two methods or a combination of these methods for joining the components into one structure. The first is mechanical fastening and the second is adhesive bonding. Mechanical fastening is by far the most popular joining technique; however, in terms of structural efficiency, adhesive bonding provides a superior joint since the load is distributed uniformly across the joint. The purpose of this paper is to develop a method for optimizing single-lap joint adhesive bonded structures using both gradient and genetic algorithms and comparing the solution process for each method. The goal of the single-lap joint optimization is to find the most efficient structure that meets the imposed requirements while still remaining as lightweight, economical, and reliable as possible. For the single-lap joint, an optimum joint is determined by minimizing the weight of the overall joint based on constraints from adhesive strengths as well as empirically derived rules. The analytical solution of the sin-le-lap joint is determined using the classical Goland-Reissner technique for case 2 type adhesive joints. Joint weight minimization is achieved using a commercially available routine, Design Optimization Tool (DOT), for the gradient solution while an author developed method is used for the genetic algorithm solution. Results illustrate the critical design variables as a function of adhesive properties and convergences of different joints based on the two optimization methods.

Smeltzer, Stanley S., III↗

DOE OSTI2023

Structural evolution during solution-based synthesis of Li 7 P 3 S 11 solid electrolyte by synchrotron X-ray total scattering

Solution-based synthesis has emerged as a promising approach for scalable and efficient synthesis of solid electrolytes (SEs). However, the ionic conductivity of solution-synthesized SEs is much lower than that of SEs synthesized by solid state approaches. The structural evolution during the synthesis of SEs is crucial to explaining the decreased ionic conductivities but has not been well understood. Here, in this work, we use synchrotron X-ray total scattering combined with pair distribution function (PDF) analysis to understand the structural evolution during annealing of the solution-processed precursor for the synthesis of Li 7 P 3 S 11 SEs. Combining Bragg diffraction and diffuse scattering, X-ray total scattering enables detection of structural information including phase transition and crystallinity. The results show that the formation of Li 7 P 3 S 11 glass-ceramic starts at 230 °C. Increasing the annealing temperature helps to improve the crystallinity, but the degree of crystallization is still lower than 70.3% even after annealing at 290 °C when thermal decomposition of Li 7 P 3 S 11 to Li 4 P 2 S 6 has occurred. PDF analysis also revealed the existence of acetonitrile used in the solution-based synthesis in the SEs after annealing at high temperatures. The results rationalize the synthesis–property relationship, explain why annealing at 290 °C provides the highest ionic conductivity at the studied temperatures due to an optimal balance for achieving a high crystallinity while suppressing severe decomposition of Li 7 P 3 S 11 , and provide novel insights to develop approaches for synthesizing superior Li 7 P 3 S 11 SEs on a large scale.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Wide Bandgap Generation (WBGen): Developing the Future Wide Bandgap Power Electronics Engineering Workforce

This Final Technical Report (FTR) summarizes the work conducted at the Center for Power Electronics Systems (CPES) under the Wide-Bandgap Generation (WBGen) fellowship and traineeship program established by the Advanced Manufacturing and Technologies Office (AMMTO) of the U.S. Department of Energy Office of Energy Efficiency and Renewable Energy (EERE) at Virginia Tech, which had as main objective to train the next generation of U.S. citizen power engineers with wide-bandgap (WBG) power semiconductor expertise, with the intent to aid in fulfilling the future workforce needs in this field. The latter was deemed of strategic importance given the fast-paced growth observed—and predicted—in the demand of this technical expertise, whose practitioners have become the enablers and executioners of the electrification transformation process that not just the U.S., but the whole world, is currently undergoing as it seeks for more effective and efficient ways to use energy. As such, the WBGen program set forth to achieve its educational goals, which in addition sought to broaden the range of WBG-based power electronics by conducting research and development on high-efficiency grid apparatus and high-efficiency electrical power systems, and to also enhance the power engineering curriculum by formalizing WBG-oriented design procedures replacing existent yet now obsolete design procedures developed for Silicon (Si) based power electronics. This effort led CPES to spearhead the development of a new major within The Bradley Electrical and Computer Engineering (ECE) Department at Virginia Tech, namely Electronic Power and Energy Systems (EPES), which coalesced power electronics and power systems courses to provide undergraduate students with a strong formation in the power engineering field, while creating a pipeline of graduate students that could pursue the WBG-based curriculum and conduct research at CPES. In all, in what is considered a true success, eight of the twenty WBGen fellows that graduated program were recruited from the ECE department undergraduate cohort. The traineeship emphasized as well, from its beginning, the partnership with industry and national laboratories, which took advantage of the successful industry consortium at CPES that has historically been formed by 80–90 power and energy companies working in close collaboration with the center. This gave WBGen fellows the accessibility and possibility to conduct internships at partner facilities during the summer months, focused solely on the evaluation, testing, and adoption of WBG devices, which were many times tightly related to their respective research work and plans. In addition, WBGen fellows conducted their main research work within the confines of research programs at CPES conducted with these industry partners, providing them with a unique opportunity to develop not just their technical expertise—while advancing their knowledge, but to also learn and practice a slew of skills needed for their professional growth. As such, the fellows tackled a variety of WBG-related research topics, from device reliability and capability aspects as well as packaging and integration, encompassing the use of advanced materials and new structures, current sharing challenges, and insulation systems, to advanced gate-drivers with integrated sensors and protection mechanisms and active current- and voltage-based control, to optimized layouts seeking to maximize the switching and power processing performance of these devices, to power processing solutions adopting Gallium-Nitride (GaN) and Silicon-Carbide (SiC) power semiconductors for a variety of applications; including radiation-hardened converters for space dc distribution systems, direct three-phase ac-to-ac power converters for aerospace systems, dc-ac inverters for automotive traction drives, high-frequency isolated dc-dc battery chargers also for heavy transportation systems, and medium-voltage dc-dc and dc-ac converters for distribution systems and future power grids. The WBGen program ultimately graduated a total of 20 power engineers, all experts on WBG-based power electronics, awarding 18 M.S. and 2 PhD degrees in the process. These fellows, all U.S. citizens, allowed CPES to increase the number of citizens students to 33 % at the peak of the program, as the traineeship made possible the recruitment of talent with more attractive graduate research assistantship (GRA) contracts. Unfortunately, the present U.S. citizen enrollment at CPES has declined back to historic levels—approximately 10 %, as the regular GRA rates are not competitive enough when compared with entry-level industry jobs. In all, WBGen fellows published a total of 7 peer-reviewed journal articles, 44 papers at international technical conferences, made 42 presentations at international technical conferences, and filed 4 invention disclosures and patent applications, which have since then been granted by the U.S. Patent and Trademark Office (USPTO). Their contribution to CPES, Virginia Tech, the United States, and the world, has been significant, and continues to yield results thanks to the exemplary career that the fellows have initiated at many of the partners of the program, which include Wolfspeed, Raytheon Technologies, Infineon, Lockheed Martin, Dominion Energy, Northrop Grumman, Rivian, Aerospace Corporation, Sandia National Laboratory, National Renewable Energy Laboratory, John Hopkins University, and Virginia Tech.

14 SOLAR ENERGY↗

DOE OSTI2024

Proton-exchange induced reactivity in layered oxides for lithium-ion batteries

LiNi x Co y Mn 1-x-y O 2 (0 < x, y < 1, NCM) is the dominant positive material for the state-of-the-art lithium-ion batteries. However, the sensitivity of NCM materials to moisture makes their manufacturing, storage, transportation, electrode processing and recycling complicated. Although it is recognized that protons play a critical role in their structure stability and performance, proton exchange with Li + in NCM materials has not been well understood. Here, we employ advanced characterizations and computational studies to elucidate how protons intercalate into the layered structure of NCM, leading to the leaching of Li + and the formation of protonated NCM. It is found that protonation facilitates cation rearrangement and formation of impurity phases in NCM, significantly deteriorating structural stability. The adverse effects induced by protons become increasingly pronounced with a higher Ni content in NCM. Through a comprehensive investigation into the thermodynamics and kinetics of protonation, we discover that Li deficiencies in NCM materials can be resolved via solution process in the presence of Li + ions and controlled proton concentration. The underlying mechanism of relithiation is further explored through materials characterizations and kinetics modeling. This work provides crucial insights into controlling structural and compositional defects of Li-ion battery positive material in complicated processing environment.

batteries↗