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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Stability Constants of Lanthanide-nitrate Complexes in Aqueous Solutions: A Theoretical Study

Calculating stability constants for lanthanide--nitrate complexes in aqueous solution is challenging due to the complex free-energy landscapes of the participating species. In this work, we compare cluster-continuum solvation and condensed-phase approaches using universal machine learning interatomic potentials (MLIPs) for determining the stability constants of lanthanide--nitrate complexes in aqueous solutions. Within the cluster--continuum solvation framework at the B3LYP level of theory, reactions involving lanthanide coordination numbers of both 8 and 9 are found to be relevant. After an empirical linear free-energy correction, the cluster--continuum results fall on the same order-of-magnitude scale as the experimental stability constants. By contrast, MACE-MP0 MLIP underestimates lanthanide hydration numbers and gives PMF-derived stability constants with large deviations from experiment, whereas MACE-MATPES-R2SCAN improves both hydration structure and the stability-constant scale but still does not quantitatively reproduce the detailed lanthanide trend. Across both approaches, nitrate binding is best viewed as a labile coordination motif rather than a fixed mono- or bidentate structure, with hydration-shell structure influencing which configurations are favored. Overall, the cluster--continuum calculations provide a practical semi-quantitative baseline for the experimental stability-constant scale, while the explicit-solvent MLIP benchmarks show clear progress from MACE-MP0 to MACE-MATPES-r2SCAN but also highlight the need for lanthanide-targeted training, fine-tuning, or improved long-range and polarization treatments to obtain predictive thermodynamics for complex aqueous lanthanide chemistry.

Dinpajooh, Mohammadhasan↗
DOE OSTI2026

Hofmann Stability Charts Revisited for PIP-II: From Classical Theory to Assumption-Free and ML-Driven Maps

The Hofmann stability chart remains a standard for visualizing parametric resonances in space-charge–dominated linacs, but its use typically relies on non-oscillatory Vlasov dispersion relations with simplifying assumptions (continuous focusing, KV phase space, linear optics, limited transverse–longitudinal coupling). We revisit the chart for the PIP-II linac along three tracks. (1) We reproduce the conventional maps in the (νz/νx, νx/ν0x) plane for relevant εz/εx, providing a validated reference. (2) We remove key assumptions by deriving stability surfaces directly from multi-particle tracking with realistic lattice discreteness, RF defocusing, solenoid/quad optics, and bunched-beam dynamics; local tunes and early-time growth rates are estimated from envelope oscillations and projected to the same coordinates. These assumption-reduced maps recover the canonical stopbands while revealing shifts and broadenings driven by tune modulation, non-KV distributions, and transverse–longitudinal coupling at PIP-II intensities. (3) We train a compact machine-learning surrogate that emulates the growth surface from zero-current optics, tune depression, emittance ratio, bunching factor, and selected lattice descriptors, enabling rapid scans and online working-point selection. We compare the three representations on representative PIP-II sections and discuss implications for commissioning guard bands, resonance avoidance, and routine operations.

Pathak, Abhishek [Fermilab] (ORCID:000000021704208↗
DOE OSTI2025

Extending tetrahedral network similarity to carbon: A type-I carbon clathrate stabilized by boron

Clathrates are guest/host framework compounds composed of polyhedral cages, yet despite their prevalence among tetrahedral network formers, clathrates with a carbon host lattice remain unrealized synthetic targets. Here, we report a type-I carbon-based framework—a ubiquitous clathrate structure type found throughout compounds containing tetrahedral building blocks. Following a boron-stabilization scheme based on first-principles predictions in the Ca–B–C system at high pressure, type-I Ca 8 B x C 46−x (x ≈ 9) was synthesized in the archetypal $Pm\bar{3}n$ lattice with stability derived from substitutionally disordered boron atoms on hexagonal ring framework positions. The synthesized clathrate, which is recoverable to ambient conditions, expands topological network similarity across tetrahedral systems and opens possibilities for a broad family of diamond-like, carbon-based compounds with tunable properties based on the wide potential for guest/host-atom substitutions and framework versatility.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

A review of high order strong stability preserving two-derivative explicit, implicit, and IMEX methods

High order strong stability preserving time discretizations ensure the nonlinear non-inner-product strong stability properties of spatial discretizations suited for the stable simulation of hyperbolic PDEs in a wide variety of application areas including fluid dynamics, magnetohydrodynamics, semiconductor devices, electromagnetics, and astrophysics. Over the past decade multiderivative time-stepping have been increasingly used for the time-evolution hyperbolic PDEs, so that the strong stability properties of these methods have become important. In this work we review sufficient conditions for a two-derivative multistage method to preserve the strong stability properties of spatial discretizations in a forward Euler and different conditions on the second derivative. In particular we present the strong stability preserving theory for explicit and implicit two-derivative Runge–Kutta schemes, including a special condition on the second derivative under which these implicit methods may be unconditionally strong stability preserving. This special condition is natural for the stiff component of wide range of plasma physics problems, and can be useful in the context of strong stability preserving implicit-explicit multi-derivative Runge–Kutta schemes, where the time-step restriction is then independent of the stiff term. Lastly, we present the strong stability preserving theory for implicit-explicit multi-derivative general linear methods, and some novel second and third order methods where the time-step restriction is independent of the stiff term.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Higher-order space-charge stability in anisotropic beams: Vlasov-Poisson derivation, refined dispersion relations, and stability charts

The Hofmann stability chart is used to screen working points in space-charge-dominated linacs. We identify two errors in its published higher-order dispersion relations: missing $(1\mp2\hatη^2/α)$ factors in the third-order $S^4$ coupling residues, and a sign error in the stated isotropic reduction of the fourth-order relation. Both corrections follow from Hofmann's Vlasov-Poisson equations without fitted parameters. They reproduce coherent tune-shift coefficients in the author's later monograph that the printed forms miss by 24% and 127%. Mode-resolved figures from a published application agree with the corrected relations and reject the printed forms, indicating an inconsistency between the 1998 equations and the calculations underlying those tested figures. We quantify the effect on the non-oscillatory stability chart. Inside the adopted $S^2\le10$ comparison domain, printed and corrected forms disagree on 0.73-2.11% of cells, with no preferred direction. Among excluded cells, disagreement reaches 22%, and the printed relation over-predicts instability at every sampled anisotropy. This concentration may help explain why the errors persisted, although it does not establish their historical cause. For PIP-II, the corrected chart flags four of thirty-two evaluable periods, including one on a third-order odd branch missed by a second-order screen. This count covers non-oscillatory modes only and remains conditional on an unresolved factor-five disagreement between two codes on transverse emittance growth.

Pathak, Abhishek [Fermilab] (ORCID:000000021704208↗
DOE OSTI2025

Kelvin–Helmholtz instability under stabilizing parallel magnetic field in nonhomogeneous compressible MHD flows

We study the Kelvin–Helmholtz instability (KHI) for the general case of a compressible, nonhomogeneous, magnetized plasma flow. The study is limited to a vortex sheet interface with an imposed parallel magnetic field. We introduce a new formalism based on a convective Mach number M c , a convective Alfvénic Mach number M Ac , and a total convective Mach number that combines the two. We derive an analytic expression of the KHI growth rate for a homogeneous flow (i.e., zero Atwood number, A=0) that converges toward both the expression for unmagnetized compressible flow and Chandrasekhar's expression for magnetized incompressible flow. Otherwise, the dispersion relation is solved numerically and allows deriving general stability diagrams of magnetized KHI for the triplet (A, M c , β −plasma) parameters. We show these parameters uniquely define all configurations for a parallel magnetic field. We also construct diagrams with respect to the convective Alfvénic Mach number, the β − plasma parameter, or the magnetic field showing which magnetic field strength is required for stabilizing a given shear flow. The theoretical growth rates are compared with 18 simulations made with the GAMERA code, currently used for 3D magnetospheric simulations. Finally, we apply our results to the analysis of a past KHI experiment performed at the OMEGA laser facility, showing linear theory succeeds to provide accurate estimates of the growth rate at early times. We further discuss how our results can inform future experiments in the high-Mach magnetized regime at the National Ignition Facility. Possible limitations of the study due to resistive, mixing, or turbulence effects are discussed.

compressible flows↗
DOE OSTI2025

Efficiently predicting pressure-composition-temperature diagrams to discover low-stability metal hydrides

Quantitatively accurate computational predictions of metal hydride thermodynamics are challenging but critical for alloy performance optimization across a multitude of technological domains, including hydrogen storage, compression, purification, and getters. Recent machine learning approaches have demonstrated great success in this area, but can potentially suffer from several shortcomings since they rely on imbalanced experimental training data and can have poor out-of-distribution (ood) test performance. Here, in this study, we circumvent such pitfalls by developing a computationally efficient, first principles-based workflow for direct prediction of metal hydride phase equilibrium, i.e., the pressure-composition-temperature (PCT) diagram. We then demonstrate its utility on predicting low stability hydrides derived from compositionally complex C14 Laves phase AB2 alloys. Specifically, we computationally predict and then experimentally validate an AB 2 alloy series (z < 0.6 for Ti 2−z Zr z CrMnFeNi) with ideal hydriding thermodynamics for a two-stage metal hydride-based compressor for pressurizing boil off from liquefied hydrogen. Importantly, this study lays the groundwork for accurate and efficient discovery/optimization of ood, low-stability hydrides for which purely data-driven approaches lack sufficient accuracy.

08 HYDROGEN↗
DOE OSTI2026

Extraction, Characterization, and Stability Studies of Bistriazinyl-Derived Carboxylic Acids

Separation of An(III) and Ln(III) ions will benefit the recycling of used nuclear fuel (UNF). For this purpose, many ligands have been tested over the years, and several separation processes have been successfully demonstrated on the laboratory scale. Current research aims at the development of new ligands that are built only with carbon, hydrogen, oxygen, and nitrogen (CHON), as they can be incinerated completely without secondary waste production. Here, we tested a new class of water-soluble ligands, the bistriazinyl-octa-carboxylic acids. One member, in particular, 2,6-bis-[5,6-di(3,4-dicarboxyphenyl)-1,2,4- triazin-3-yl]-pyridine (BTPOA), was found to be suitable for the selective separation of Am(III) and Cm(III) ions from Ln(III) ions and may act as a CHON alternative to its sulfonated analogue (SO 3 -Ph-BTP). BTPOA exhibited good extraction results and a high selectivity for Am(III) over Eu(III) ions. This ligand’s complexation of metal ions was further studied using potentiometric spectroscopy, as well as time-resolved laser-induced spectroscopy with Cm(III) and Eu(III) in aqueous HClO 4 and HNO 3 media. Conditional stability constants of each formed species were determined. In the HClO 4 system, Cm(III) formed three species (1:1, 1:2, and 1:3) through the stepwise addition of a single BTPOA molecule. On the other hand, in HNO 3 , Cm(III) formed two 1:2 complexes and one 1:3 complex, while the stepwise formation of three species was observed for Eu(III). The stability constants are comparable to the values for SO 3 -Ph-BTP. The radiolytic behavior of BTPOA was also investigated using electron pulse irradiation measurements to determine absolute rate coefficients (k) under ambient temperature conditions for the reaction of BTPOA with typical UNF reprocessing radical radiolysis products the hydrated electron (e aq − , k = (1.60 ± 0.02) × 10 10 M −1 s −1 ), the hydrogen atom (H • , k = (2.17 ± 0.03) × 10 9 M −1 s −1 ), and hydroxyl ( • OH, k = (6.95 ± 0.06) × 10 9 M −1 s −1 ) and nitrate (NO 3 • , k = (0.37 ± 0.02) × 10 7 M −1 s−1) radicals. These rate coefficients indicate that the radiolytic longevity of BTPOA should increase with HNO 3 concentration, owing to the consumption of e aq − /H • , by nitrate anions, and the replacement of • OH by the less reactive NO 3 • .

Diaz Gomez, Laura [Forschungszentrum Juelich (Germ↗
DOE OSTI2024

Systematic determination of a material’s magnetic ground state from first principles

Abstract We present a self-consistent method based on first-principles calculations to determine the magnetic ground state of materials, regardless of their dimensionality. Our methodology is founded on satisfying the stability conditions derived from the linear spin wave theory (LSWT) by optimizing the magnetic structure iteratively. We demonstrate the effectiveness of our method by successfully predicting the experimental magnetic structures of NiO, FePS 3 , FeP, MnF 2 , FeCl 2 , and CuO. In each case, we compared our results with available experimental data and existing theoretical calculations reported in the literature. Finally, we discuss the validity of the method and the possible extensions.

Chemistry↗
DOE OSTI2025

Design and Analysis of an Integral MPPT Control Law for Wave Energy Conversion Systems

In this paper, we propose an integral-based maximum power point tracking (MPPT) algorithm for point absorber wave energy conversion (WEC) systems. A permanent magnet synchronous generator (PMSG) is coupled to the point absorber and its drive implements the proposed MPPT control. While the rotating frame of reference of the PMSG implements power control, the slower mechanical frequency of the incident waves are processed with an additional transformation that yields another set of dc dynamics. The computed dc power in the new reference frame, which is focused on slow wave dynamics, is input to the MPPT control law that tunes the emulated resistance of the machine drive to extract peak power from the wave absorber device. We derive a stability condition for the proposed controller and validate our control design on a simulated 10kW system.

wave energy, maximum power point tracking (MPPT), ↗
DOE OSTI2024

Iron Carbonyl Complexes of [2.2.2]Hericene as a Rigid Tris(1,3-diene) Ligand

Hericene is an unusual hexaolefin consisting of three 1,3-diene units located on a rigid bicyclo [2.2.2]octane framework that restricts the geometrical relationships of metal atoms bonded to these olefinic units. In order to explore possible effects of this rigidity limiting metal–metal interaction in polynuclear derivatives possibly stabilizing coordinatively unsaturated species, the structures and energetics of the hericene iron carbonyl complexes (hericene)Fem(CO)n (m = 1, n = 3; m = 2, n = 6, 5; m = 3, n = 9, 8) have been investigated by density functional theory. The lowest-energy (hericene)Fem(CO)3m (m = 1, 2, 3) structures have the cavities of the hericene ligand filled with a single Fe(CO)3 moiety bonded to a 1,3-diolefin unit. Such species have been synthesized by the reaction of Fe2(CO)9 with hericene. For the (hericene)Fe2(CO)5 system, the lowest energy structures are singlet structures with an Fe(CO)3 unit bonded to a 1,3-diene unit in one hericene cavity and an Fe(CO)2 unit in another hericene cavity bonded to three C=C double bonds from two 1,3-diene units. Higher energy (hericene)Fe2(CO)5 structures include a structure in which a single hericene cavity contains a Fe2(CO)4(µ-CO) moiety with each iron atom bonded to a 1,3-diene unit. In addition, both singlet and triplet (hericene)Fe2(CO)5 structures are found in which an Fe(CO)3 moiety and an Fe(CO)2 moiety located in separate hericene cavities are each bonded to a 1,3-diene unit. The lowest-energy (hericene)Fe3(CO)8 structures have two hericene cavities containing Fe(CO)3 moieties fully bonded to 1,3-diene units and a third hericene cavity containing an Fe(CO)2 moiety fully bonded to a 1,3-diene unit.

Luo, Jinfeng↗
DOE OSTI2026

Analytical small-signal stability analysis of low-inertia power system frequency response considering secondary frequency regulation

Modern power systems are increasingly vulnerable to frequency instability as inverter-based resources (IBRs) replace synchronous machines and reduce system rotational inertia. Existing small-signal frequency stability assessment methods are either computationally intensive, relying on simulation-driven approaches, or lack analytical stability regions that explicitly account for secondary frequency response (SFR). This paper introduces new analytical frameworks that enable evaluation small-signal frequency stability while explicitly incorporating tunable IBR and SFR parameters. Using Kharitonov’s theorem with an overbounding approach, explicit small-signal stability criteria are derived. In addition, based on Białas’ criterion and Hurwitz matrix, analytical stability regions are established to reveal feasible design spaces for SFR and IBR parameters tuning. Extensive Matlab/Simulink-based simulations validate the accuracy and computational efficiency of the proposed methods, demonstrating that coordinated tuning of SFR and IBR parameters can substantially enhance system resilience. By bridging analytical rigor with practical tunability, this work provides an analytical framework for assessing small-signal frequency stability in low-inertia grids, supporting the real-time, scalable, and resilient operation of sustainable power systems.

14 SOLAR ENERGY↗
DOE OSTI2025

Root exudate lipids: Uncovering chemodiversity and carbon stability potential

Root-derived carbon has been shown to contribute more to soil carbon stocks than aboveground litter. Yet the molecular chemodiversity of root exudates remains poorly understood due to limited characterization and annotation. In this study, we characterized the molecular chemodiversity and production of metabolites and lipids in root exudates from field grown mature tall wheatgrass (Thinopyrum ponticum). We discovered a diversity of lipids, including substantial levels of triacylglycerols (∼19 μg/g fresh root per min), fatty acyls, sphingolipids, sterol lipids, and glycerophospholipids, some of which have not been previously documented in root exudates. By integrating tandem mass spectral library searching and deep learning-based chemical class assignment, our metabo-lipidomics approach significantly expanded the known molecular diversity of root exudates. Rates of lipid derived carbon production were approximately double that of polar metabolites (lipids: 81.52 ± 13.81 vs polar metabolites: 38.41 ± 5.93 μg C g −1 fresh root mass min −1 ) with an order of magnitude higher carbon to nitrogen ratios (lipids: 459 ± 90 vs polar metabolites: 14.40 ± 0.58). Exudate lipids displayed highly negative nominal oxidation state of carbon (−1.182 to −1.909), indicating that these compounds may be less favorable for microbial decomposition. Together our results suggest the potential of root exudate lipids to contribute to stable carbon pools in soil, supporting long-term carbon storage. This work advances understanding of plant-derived lipid inputs to soil and underscores the need for future studies on the functional roles of lipids in shaping root-microbe-soil interactions, microbial activity, soil structure, and nutrient availability – contributing to soil health.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Intermolecular Interactions in Direct Air Capture Materials: Insights from Charge Density Analysis

Direct air capture (DAC) materials enable the removal of CO 2 from the atmosphere, but improving their efficiency requires a detailed understanding of the intermolecular interactions that govern CO 2 sorption and release. Here, we present an experimental electron density study of methylglyoxal-bis(iminoguanidine) (MGBIG), a promising DAC material, using high-resolution X-ray and neutron diffraction data combined with quantum crystallographic analysis. This approach bridges theoretical and experimental data by quantifying electron density distributions and revealing how hydrogen bonds stabilize CO 2 -derived carbonate phases and may influence the desorption behavior. We identify distinct hydrogen-bonding environments in two crystalline carbonate phases: P1, a transient kinetic product, and P3, a thermodynamically stable phase. Multipolar refinement and electrostatic potential and multipole moment calculations precisely map electron density distributions, revealing key hydrogen bonds involved in CO 2 capture. Topological analysis of electron density highlights a cooperative hydrogen-bonding network in the thermodynamically favored P3 phase, where enhanced electron density delocalization and water-mediated interactions contribute to a more stable lattice. Energetic analyses confirm that stronger hydrogen bonding networks enhance the stability of P3 with a binding energy of −607.0 kJ/mol and greater lattice stability (−847.3 kJ/mol) compared to P1 (−302.5 and −571.0 kJ/mol, respectively). Electrostatic potential maps further illustrate polarization patterns that may influence the stability of the binding of CO 2 and release conditions. These findings establish a direct experimental framework for linking electron density distributions to intermolecular interactions in DAC materials, providing a rational design strategy for optimizing sorbents with improved CO 2 capture efficiency and reduced energy demands.

Electron density↗
DOE OSTI2025

Stochastic Adaptive Droop Control in Frequency Regulation of Power Systems With Intermittent Generators

Modern power systems (MPSs), including microgrids (MGs), are increasingly incorporating multiple renewable energy sources (RESs) such as wind and solar power, as well as battery storage and controllable loads. While environmentally beneficial, these sources pose challenges for control and management due to their intermittent and stochastic nature, especially in maintaining frequency stability with multiple interconnected generators of varying capacities. Traditional droop control methods are effective in systems with generators that are dispatchable and have fixed generation capacities, but they fall short when applied to systems with RESs, where generation capacities are dynamic and affected by unpredictable environmental conditions. To address these challenges, this paper introduces a novel stochastic adaptive droop control (SADC) method for load frequency control (LFC). The proposed method adapts droop coefficients in real time, based on the measured stochastic data of power generation capacities, enabling more effective frequency regulation in systems with variable and intermittent power generation. Unlike traditional adaptive control methods, which assume constant or slowly-varying system parameters, this approach accounts for stochastic processes by modeling them as Markov chains, enabling robust performance under highly dynamic and unpredictable conditions. The key contributions of this work include the development of real-time droop coefficient adaptation algorithms, derivation of their stability and convergence properties, and the demonstration of the advantages of the method through simulations. Case studies highlight the improved performance of frequency regulation, particularly in addressing the impact of stochastic weather conditions and the benefits of reducing dependence on battery reserves in dealing with intermittency of RESs. Finally, this paper provides a comprehensive analysis of the theoretical foundations of the method, as well as practical implementation insights for future power systems with high penetration of RESs.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2025

Robust Optimal Control of Inverter-Based Resources Under Grid-Forming Operation

In this paper, we propose and solve a robust control problem for inverter-based resources under grid-forming operation to regulate the voltage and frequency. One major challenge is to mitigate the effect of unmeasurable load current disturbance, grid and load parametric uncertainties. Moreover, strong coupling between the state variables on both the AC and DC sides, as well as between the modulating control input and the frequency impose additional challenges. To address these challenges, first, a robust control problem is solved at the high level via transformation into an equivalent, but more tractable, optimal control problem. Then, in the middle layer a voltage control law is designed on the one side, and a frequency control law on the other side. Finally, an inverter filter current controller is designed to complete the controller design. Theoretical results are derived to provide stability guarantees for the resulting closed-loop system. Specifically, we show that the inverter current injection error is dissipative, the frequency error is semi-globally asymptotically stable, and the inverter terminal voltage error is globally asymptotically stable, all with provided sufficient conditions. Here, numerical simulation experiments are used to validate the theoretical claims. Furthermore, the developed controller is compared with existing work in literature to show the efficacy of the proposed approach.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2026

Ultra-Low Amounts of Transition Metals in Carbon-Based Catalysts Improve Their Alkaline OER Performance: A Systematic Study

The pursuit of green hydrogen production highlights a persistent gap in electrocatalyst research: while academic efforts prioritize cost-efficiency via activity enhancement, industrial viability demands greater emphasis on electrochemical stability. Carbon-based electrocatalysts, particularly those incorporating transition metals, have shown promise in alkaline oxygen evolution (OER) due to their high activity, cost-efficiency, and resource-efficiency. However, these catalysts suffer from insufficient stability under oxidizing conditions compared to pure transition metal catalysts due to erosion of the carbon support resulting from carbon corrosion, among other degradation mechanisms. In this systematic study, the influence of ultra-low amounts (<1 wt %) of iron, cobalt, nickel, and their most common combinations on the stability of a hydrothermally derived, N-doped carbon support and the overall catalyst performance during alkaline OER is systematically explored. By identifying critical stability descriptors and correlating them with synthesis conditions and catalyst properties, primary and secondary corrosion pathways are unraveled. Subsequently, through careful adjustment of carbonization temperature and composition of incorporated transition metals, overall catalyst corrosion can be suppressed immensely. Especially, the inclusion of Ni and Fe is paramount for the formation of stable catalyst materials under laboratory conditions (10 mA/cm 2 in 0.1 M KOH), which is surprisingly unconstrained by the degree of graphitization of the carbon support. Mixing this electrochemically stable material with a graphitic carbon powder results in an excellent stability of over 400 h at 100 mA/cm 2 in 1 M KOH, implying great potential for the future improvement of carbon-based electrodes under oxidizing conditions toward industrial application.

N-doped carbon↗
DOE OSTI2025

Design of robust and versatile hydrocarbon-based single-ion-conducting polymer electrolytes

Hydrocarbon-based polymers offer several advantages, including lower environmental impacts, cost effectiveness, and the ability to finely tune properties. Here, we have developed trifluoromethanesulfonimide (TFSI)-functionalized poly(norbornene) (PNB) polymers utilizing a specifically designed oxa-Michael addition of a vinyl TFSI anion to an alcohol. Our results reveal that PNB-TFSI derivatives exhibit superior thermal stability and mechanical robustness compared with Nafion. The optimized PNB-TFSI-H-48 polymer (IEC 1.86 mmol/g) exhibits equivalent performance to Nafion as an anode ionomer in a proton exchange membrane fuel cell. Exchanging the counter ion to Li + enables PNB-TFSI to be used for Li-ion battery applications. Propylene carbonate plasticized PNB-TFSI derivatives achieve an Li-ion conductivity of over 10 −5 S/cm at 30°C. This Li polymer electrolyte exhibits excellent electrochemical stability (5 V vs. Li + /Li) and good cycling in a Li symmetric cell. These results highlight the potential and rational design of PNB-TFSI polymers for next-generation energy storage and conversion technologies.

08 HYDROGEN↗