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

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At least 127 records · Page 7

The Energetic Origins of Pi–Pi Contacts in Proteins

Accurate potential energy models of proteins must describe the many different types of noncovalent interactions that contribute to a protein’s stability and structure. Pi–pi contacts are ubiquitous structural motifs in all proteins, occurring between aromatic and nonaromatic residues and play a nontrivial role in protein folding and in the formation of biomolecular condensates. Guided by a geometric criterion for isolating pi–pi contacts from classical molecular dynamics simulations of proteins, we use quantum mechanical energy decomposition analysis to determine the molecular interactions that stabilize different pi–pi contact motifs. We find that neutral pi–pi interactions in proteins are dominated by Pauli repulsion and London dispersion rather than repulsive quadrupole electrostatics, which is central to the textbook Hunter–Sanders model. This results in a notable lack of variability in the interaction profiles of neutral pi–pi contacts even with extreme changes in the dielectric medium, explaining the prevalence of pi-stacked arrangements in and between proteins. We also find interactions involving pi-containing anions and cations to be extremely malleable, interacting like neutral pi–pi contacts in polar media and like typical ion–pi interactions in nonpolar environments. Like-charged pairs such as arginine–arginine contacts are particularly sensitive to the polarity of their immediate surroundings and exhibit canonical pi–pi stacking behavior only if the interaction is mediated by environmental effects, such as aqueous solvation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Thiol‐Functionalized Conjugated Metal–Organic Frameworks for Stable and Efficient Perovskite Photovoltaics

Abstract Metal–organic frameworks (MOFs) have been investigated recently in perovskite photovoltaics owing to their potential to boost optoelectronic performance and device stability. However, the impact of variations in the MOF side chain on perovskite characteristics and the mechanism of MOF/perovskite film formation remains unclear. In this study, three nanoscale thiol‐functionalized UiO‐66‐type Zr‐based MOFs (UiO‐66‐(SH) 2 , UiO‐66‐MSA, and UiO‐66‐DMSA) are systematically employed and examined in perovskite solar cells (PSCs). Among these MOFs, UiO‐66‐(SH) 2 , with its rigid organic ligands, exhibited a strong interaction with perovskite materials with more efficient suppression of perovskite vacancy defects. More importantly, A detailed and in‐depth discussion is provided on the formation mechanism of UiO‐66‐(SH) 2 ‐assisted perovskite film upon in situ GIWAXS performed during the annealing process. The incorporation of UiO‐66‐(SH) 2 additives substantially facilitates the conversion of PbI 2 into the perovskite phase, prolongs the duration of stage I, and induces a delayed phase transformation pathway. Consequently, the UiO‐66‐(SH) 2 ‐assisted device demonstrates reduced defect density and superior optoelectronic properties with optimized power conversion efficiency of 24.09% and enhanced long‐term stability under ambient environment and continuous light illumination conditions. This study acts as a helpful design guide for desired MOF/perovskite structures, enabling further advancements in MOF/perovskite optoelectronic devices.

14 SOLAR ENERGY↗

Carbon flowers as electrocatalysts for the reduction of oxygen to hydrogen peroxide

Small-scale and decentralized production of H 2 O 2 via electrochemical reduction of oxygen is of great benefit, especially for sanitization, air and water purification, as well as for a variety of chemical processes. The development of low-cost and high-performance catalysts for this reaction remains a key challenge. Carbon-based materials have drawn substantial research efforts in recent years due to their advantageous properties, such as high chemical stability and high tunability in active sites and morphology. Deeper understanding of structure–activity relationships can guide the design of improved catalysts. We hypothesize that mass transport to active sites is of great importance, and herein we use carbon materials with unique flower-like superstructures to achieve high activity and selectivity for O 2 reduction to H 2 O 2 . The abundance of nitrogen active sites controlled by pyrolysis temperature resulted in high catalytic activity and selectivity for oxygen reduction reaction (ORR). The flower superstructure showed higher performance than the spherical nanoparticles due to greater accessibility to the active sites. Chemical activation improves the catalysts’ performances further, driving the production of H 2 O 2 to a record-setting rate of 816 mmol·g cat -1 ·h -1 using a bulk electrolysis setup. In conclusion, this work demonstrates the development of a highly active catalyst for the sustainable production of H 2 O 2 through rational design and synthetic control. The understanding from this work provides further insight into the design of future carbon-based electrocatalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Bidentate Lewis bases are preferred for passivation of MAPbI 3 surfaces: A time-domain ab initio analysis

We report chemical passivation is a predominant approach to inhibit intrinsic defects responsible for electron–hole recombination in perovskite solar cells. Using time-domain density functional theory combined with nonadiabatic molecular dynamics, we demonstrate defect passivation by separation of electrons and holes in metal halide perovskites (MHPs), and show that bidentate ligands exhibit the best performance. Defects in traditional semiconductors create deep midgap states, and passivation eliminates these states. In contrast, common defects produce no deep midgap states in MHPs. Instead, defects localize electrons and holes around defect sites, enhancing electron–hole interaction. Defect passivation in MHPs acts to separate charges, decreasing electron–hole and charge–phonon interactions, and increasing charge lifetimes. Bidentate ligands work best, because they can passivate both unsaturated chemical bonds created due to vacancy defects. Bidentate ligands with spatially separated binding sites are preferred, since they provide better match to the sparse inorganic lattice of MHPs. Similar to the Lewis base ligands, water also acts as a ligand and extends charge lifetimes, with the oxygen atom donating its lone electron pair to the defect site. However, water accelerates chemical degradation of MHPs. The binding energy of most ligands is larger than that of water, and therefore, the ligands displace water, increase MHP stability and prolong carrier lifetimes. The established physical mechanism of defect passivation, and the specific principles guiding the choice of passivating molecules advance our understanding of the exceptional properties of MHPs and suggest routes for further improvement of MHP performance in solar energy and optoelectronic applications.

36 MATERIALS SCIENCE↗

Surface Zeta Potential of ALD-Grown Metal-Oxide Films

Membranes are among the most promising technologies for energy-efficient and highly selective separations, and the surface-charge property of membranes plays a critical role in their broad applications. Atomic layer deposition (ALD) can deposit materials uniformly and with high precision and controllability on arbitrarily complex and large substrates, which renders it a promising method to tune the electrostatics of water/solid interfaces. However, a systematic study of surface-charge properties of ALD-grown films in aqueous environments is still lacking. In this work, 17 ALD-grown metal-oxide films are synthesized, and a comprehensive study of their water stability, wetting properties, and surface-charge properties is provided. Furthermore, this work represents a resource guide for researchers and ultimately for materials and process engineers, seeking to tailor interfacial charge properties of membranes and other porous water treatment components.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Kinetic origins of the metastable zone width in the manganese oxide Pourbaix diagram

Pourbaix diagrams show solid–aqueous phase stability as a function of pH and redox potential and can be a valuable tool to guide the hydrothermal synthesis of transition metal oxides. However, the Pourbaix diagram is based on thermodynamics, and nucleation kinetics are not readily apparent in this framework. Here, we conduct a combined experimental and theoretical study to measure the onset of MnO 2 precipitation from an MnO 4 - (aq) solution at various pH conditions, which we then compare against Pourbaix diagram phase boundaries. Using a combination of in situ X-ray absorption spectroscopy and X-ray wide-angle scattering, we directly observe the transformation kinetics from the tetrahedral MnO 4 - (aq) ion to octahedrally coordinated Mn pre-nuclei, as well as its initiation into crystalline δ'-MnO 2 at various pH. The kinetics of octahedral-Mn precursor availability is observed to govern induction times of crystalline MnO 2 nucleation, which results in a metastable zone width in the Mn–H 2 O Pourbaix diagram. These results suggest that synthesis conditions often need to be prepared far beyond the phase boundaries in a Pourbaix diagram to initiate crystallization within a reasonable timescale.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Prospects for detecting UF6 hydrolysis intermediates by mass spectrometry, resonance Raman, and NQR spectroscopy

Simulations are performed to consider several spectrometric and spectroscopic candidates for elucidating the mechanism of the hydrolysis of uranium hexafluoride (UF6). This study is among the first to benchmark the def-mTZVP basis sets for actinide-containing molecules, and it is shown to be a suitable basis set for surveying geometrical structures and vibrational spectra when used in conjunction with density functional theory. An experiment is proposed coupling mass spectrometric ion selection with vibrational spectroscopy, and supporting infrared and Raman spectral simulations demonstrate that ionization blue-shifts bands and can change their qualitative features. Ultraviolet resonance Raman is shown to have good prospects for discriminating U–O–U bridged intermediates, evidence for which was observed recently [L. E. McNamara et al., J. Phys. Chem. A 130, 775–786 (2026)]. As a more speculative approach, we also consider the prospect of addressing 233U or 235U nuclei by quadrupole resonance (NQR) spectroscopy for assigning early stage intermediate complexes. In doing so, we provide a first order-of-magnitude estimate for the collision-induced NQR signal for the UF6 dimer, which is of interest for the interpretation of a fast decoherence time observed in liquid-phase nuclear magnetic resonance. Having provided critical insights into the formation and stability of UF6 hydrolysis intermediates in previous studies, this computational spectroscopy survey is expected to help guide and expedite future laboratory campaigns.

Lutz, Jesse J. [Center for Computing Research, San↗

Study of impacts of two types of cellular aging on the yeast bud morphogenesis

Understanding the mechanisms of the cellular aging processes is crucial for attempting to extend organismal lifespan and for studying age-related degenerative diseases. Yeast cells divide through budding, providing a classical biological model for studying cellular aging. With their powerful genetics, relatively short cell cycle, and well-established signaling pathways also found in animals, yeast cells offer valuable insights into the aging process. Recent experiments suggested the existence of two aging modes in yeast characterized by nucleolar and mitochondrial declines, respectively. By analyzing experimental data, this study shows that cells evolving into those two aging modes behave differently when they are young. While buds grow linearly in both modes, cells that consistently generate spherical buds throughout their lifespan demonstrate greater efficacy in controlling bud size and growth rate at young ages. A three-dimensional multiscale chemical-mechanical model was developed and used to suggest and test hypothesized impacts of aging on bud morphogenesis. Experimentally calibrated model simulations showed that during the early stage of budding, tubular bud shape in one aging mode could be generated by locally inserting new materials at the bud tip, a process guided by the polarized Cdc42 signal. Furthermore, the aspect ratio of the tubular bud could be stabilized during the late stage as observed in experiments in this work. The model simulation results suggest that the localization of new cell surface material insertion, regulated by chemical signal polarization, could be weakened due to cellular aging in yeast and other cell types, leading to the change and stabilization of the bud aspect ratio.

Tsai, Kevin↗

Finding the perfect imperfection: Accelerated, computationally driven discovery and design of quantum defects

Optically addressable spin defects have emerged as the leading platforms for quantum sensing and communication in solid-state systems. While traditional efforts have concentrated on a focused set of well-studied defects, recent advances in high-throughput computational methods have shown promise for large-scale exploration of defects across diverse semiconductor hosts. By cataloging key properties of quantum defects in computational databases, high-throughput screening techniques can systematically suggest and design novel candidates. In this article, we highlight recent advances in data-driven quantum defect design aimed at addressing critical materials science challenges such as host materials selection, defect stability, and desirable electronic and optical properties. Here, we emphasize the importance of electronic-structure-guided searches across various materials and illustrate how high-throughput computations contribute to our understanding of design principles for quantum defects. Additionally, we outline ongoing challenges and emerging opportunities in this rapidly developing field.

Xiong, Yihuang [Dartmouth College, Hanover, NH (Un↗

Critical values of cyber parameters in a dynamic microgrid system

An islanded microgrid can be used to serve critcal load as a resiliency source when a severe outage occurs. In an islanded mode, control of a microgrid relies on the communication system significantly. Hence, microgrids are cyberphysical systems and, therefore, the cyber system plays a crucial role in the performance of the cyber-power system. A microgrid control scheme is proposed for power dispatch and regulation based on the droop and proportional-integral (PI) feedback control. The proposed control strategy is validated for transient stability following dynamic events. To evaluate the impact of a networked control system on control performance, a cyber model is developed to represent data acquisition periods and communication delays. An analytical method is proposed to determine the critical values for the data reporting periods and communication delays. The analytical method based on a state space model of a networked control system is applicable for large-scale systems. A 2-dimensional stability region of a microgrid in the space of cyber parameters can be obtained by the proposed method, and the critical values of cyber parameters are determined based on the stability region. Simulation results validate that the design of a microgrid as a cyber-physical system needs to be guided by critical values for the data reporting period and communication delay to prevent system instability.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Subtle metastability of the layered magnetic topological insulator MnBi 2 Te 4 from weak interactions

Abstract Layered quantum materials can host interesting properties, including magnetic and topological, for which enormous computational predictions have been done. Their thermodynamic stability is much less visited computationally, which however determines the existence of materials and can be used to guide experimental synthesis. MnBi 2 Te 4 is one of such layered quantum materials that was predicted to be an intrinsic antiferromagnetic topological insulator, and later experimentally realized but in a thermodynamically metastable state. Here, using a combined first-principles-based approach that considers lattice, charge, and spin degrees of freedom, we investigate the metastability of MnBi 2 Te 4 by calculating the Helmholtz free energy for the reaction Bi 2 Te 3 + MnTe → MnBi 2 Te 4 . We identify a temperature range (~500–873 K) in which the compound is stable with respect to the competing binary phases, consistent with experimental observation. We validate the predictions by comparing the calculated specific heats contributed from different degrees of freedom with experimental results. Our findings indicate that the degrees of freedom responsible for the van der Waals interaction, lattice vibration, magnetic coupling, and nontrivial band topology in MnBi 2 Te 4 not only enable emergent phenomena but also play a crucial role in determining its thermodynamic stability. This conclusion lays the foundation for the future computational material synthesis of novel layered systems.

36 MATERIALS SCIENCE↗

Impact of Mg Substitution on the Structure, Stability, and Properties of the Na 2 Fe 2 F 7 Weberite Cathode

Of the few weberite-type Na-ion cathodes explored to date, Na 2 Fe 2 F 7 exhibits the best performance, with capacities up to 184 mAh/g and energy densities up to 550 Wh/kg reported for this material. However, the development of robust structure–property relationships for this material is complicated by its tendency to form as a mixture of metastable polymorphs, and transform to a lower-energy Na y FeF 3 perovskite compound during electrochemical cycling. Our first-principles-guided exploration of Fe-based weberite solid solutions with redox-inactive Mg 2+ and Al 3+ predicts an enhanced thermodynamic stability of Na 2 Mg x Fe 2–x F 7 as the Mg content is increased, and the x = 0.125 composition is selected for further exploration. We demonstrate that the monoclinic polymorph (space group C2/c) of Na 2 Fe 2 F 7 (Mg0) and of a new Mg-substituted weberite composition, Na 2 Mg 0.125 Fe 1.875 F 7 (Mg0.125), can be isolated using an optimized synthesis protocol. The impact of Mg substitution on the stability of the weberite phase during electrochemical cycling, and on the extent and rate of Na (de)intercalation, is examined. Irrespective of the Mg content, we find that the weberite phase is retained when cycling over a narrow voltage window (2.8–4.0 V vs Na/Na+). Over a wider voltage range (1.9–4.0 V), Mg0 shows steady capacity fade due to its transformation to the NayFeF3 perovskite phase, while Mg0.125 displays more reversible cycling and a reduced phase transformation. Yet, Mg incorporation also leads to kinetically limited Na extraction and a reduced overall capacity. These findings highlight the need for the continued compositional optimization of weberite cathodes to improve their structural stability while maximizing their energy density.

25 ENERGY STORAGE↗

Insights into Supported Subnanometer Catalysts Exposed to CO via Machine-Learning-Enabled Multiscale Modeling

Subnanometer catalysts offer high noble metal utilization and superior performance for several reactions. However, understanding their structures and properties on an atomic scale under working conditions is challenging due to the large configurational space. Here, we introduce an efficient multiscale framework to predict their stability exposed to an adsorbate. The framework integrates a comprehensive toolset including density functional theory (DFT) calculations, cluster expansion, machine learning, and structure optimization. The end-to-end machine-learning workflow guides DFT data generation and enables significant computational acceleration. We demonstrate the approach for CO-adsorbed Pdn (n = 1–55) clusters on CeO 2 (111). Simulation results reveal that CO can facilitate restructuring by stabilizing smaller planar structures and bilayer structures of specific intermediate sizes, consistent with experimental reports. Metal–support interactions, preferential CO adsorption, and metal nuclearity and structure control catalyst stability. As a result, the framework allows automatic discovery of stable catalyst structures and a systematic strategy to exploit properties in the subnanometer scale.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

UiO-66 Metal–Organic Framework as an Anode for a Potassium-Ion Battery: Quantum Mechanical Analysis

The natural abundance of potassium in the earth’s crust is 1000 times higher than that of lithium, so energy technologies built on potassium are more sustainable. Potassium-ion batteries have attracted considerable attention because of their relatively low cost and high operating potential, but questions remain about the best anode material for such batteries. Here, in this paper, we report first-principles computations based on density functional theory to investigate the performance of the UiO-66 metal–organic framework as an anode material for potassium-ion batteries; the goal is to provide a fundamental understanding of metal–organic framework (MOF)-based electrodes to guide the design and development of high-performance potassium-ion batteries. Our study includes the stability and electronic properties of potassiated structures and the mechanisms of potassium intercalation and diffusion in the framework. The results indicate that UiO-66 has a maximum specific capacity of 644 mAh/g as the anode of a potassium-ion battery. During potassiation, we observe charge transfer from potassium to carbon or oxygen of UiO-66 near the intercalated K. During K diffusion, the K migrates along the UiO-66 framework with a maximal migration energy barrier of 0.377 eV in the optimal pathway, which is much lower than the barriers for Li and Na diffusion in UiO-66. The diffusion coefficient of K in the anode is several orders of magnitude larger than those of Li and Na. This favors potassium ions over lithium ions or sodium ions when UiO-66 is the anode.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Durable and High-Performance SOECs Based on Proton Conductors for Hydrogen Production

Proton-conducting solid oxide electrolysis cells (P-SOECs) are a promising technology for cost-effective and efficient production of green hydrogen. Breakthroughs in materials development, optimization of cell structure, and achievement of high performance and durability are essential to significantly increase the commercial competitiveness of these technologies. The main objective of this project is to gain scientific knowledge for the rational design, fabrication, and demonstration of a robust, highly efficient, and low-cost SOEC technology based on a proton-conducting electrolyte membrane for hydrogen production. We focused on better understanding the degradation mechanisms of proton-conducting electrolytes, air electrodes, and catalyst materials under electrolysis mode to develop an effective strategy for rationalizing new materials that are vital for enhancing cell performance and durability. The scope includes enhancing the performance and durability of the electrolyte and electrode materials under realistic operating conditions, developing highly active and robust catalysts to minimize electrode losses while improving tolerance to contaminant poisoning, revealing the mechanism of enhanced activity and stability of the catalyst, and understanding the underlying degradation mechanisms. In addition, various characterization techniques were employed to gain a fundamental understanding of the materials’ behavior and their impact on cell performance, providing vital information to guide materials discovery and cell design. After defect chemistry engineering, the optimized donor and acceptor co-doped electrolytes BaMo/W 0.03 Ce 0.71 Yb 0.26 O 3-δ (BM/W03) showed substantially improved chemical stability against high concentrations of CO 2 and H 2 O compared to the state-of-the-art electrolyte (BaZr 0.1 Ce 0.7 Y 0.1 Yb 0.1 O 3-δ , BZCYYb1711) while maintaining comparable ionic conductivity and ionic transference number. To bypass the inherent trade-off between conductivity and chemical stability, we fabricated a bi-layer electrolyte composed of BZCYYb1711 coated with a highly-stable thin layer of BaHf 0.83 Yb 0.17 O 3-δ (BHYb). This bi-layer electrolyte displayed excellent chemical stability against high concentration CO 2 ; there was no detectable formation of BaCO 3 after exposure to 97% CO 2 (with 3% H 2 O) at 500 °C for 1000 hours and the rate of degradation in resistance was about 0.4% per 1,000 hours (kh). In contrast, the same BZCYYb1711 electrolyte without a BHYb coating degraded significantly under the same testing conditions; the degradation rate was increased to 5.1%/kh. In addition, a triple conducting air electrode Ba 0.9 Pr 0.1 Hf 0.1 Y0.1Co 0.8 O 3-δ (BPHYC) was developed by heavily doping transition metal ions into a proton-conducting material. This air electrode material, composed of 3 distinct phases, exhibits superior electrocatalytic activity due to the synergistic effect from the three component phases. Moreover, an active and durable catalyst, La 2 Ni 0.5 Fe 0.5 O 4+δ (LNF), was developed, showing excellent catalytic activity and contaminant tolerance, with a degradation rate of only 0.49%/kh when exposed to high concentrations of steam and Cr. Finally, single cells were constructed from the best electrolytes, electrodes, and catalyst coatings developed in this project. These cells demonstrated superior high current density at a given cell voltage, high roundtrip efficiency, and remarkable durability (up to 1000 hours of operation).

08 HYDROGEN↗

Unravelling the dynamics of the maturation protein in MS2 bacteriophage via molecular simulations

The MS2 bacteriophage capsid serves as a model system for studying viral structure and function. Mature MS2 virus consists of 178 capsid proteins and a single maturation protein (MP), which is essential for host receptor binding and infection initiation. Despite its critical role, the dynamic behavior of the capsid with the MP remains poorly understood. To address this, we conducted 0.5 µs all-atom molecular dynamics (MD) simulations of the MS2 capsid with and without the MP, revealing key insights into its structural dynamics. Our simulations showed that MP exhibits high flexibility, particularly in the “tip” and “side-loop” regions, which undergo significant motions that likely enhance its ability to engage with the F-pilus receptor. Detailed analysis of MP conformational states revealed that loop rearrangements around H357 enable transient switching between “semi-closed” and “open” conformations, suggesting a conformational selection mechanism for pilus binding. Additionally, ion interaction analyses revealed distinct sodium and chloride binding patterns, where sodium ions were mostly found at the outer capsid shell, while chloride ions interacted with the basic residues on the RNA-facing side. We also found that the presence of the MP enhances salt-bridge interactions, contributing to increased capsid stability, yet it does not significantly alter the pore sizes of pentameric and hexameric units. Together, these findings provide new insights into the functional role of the MP, highlighting its contribution to capsid stability and host receptor engagement. This study offers a foundation for understanding capsid dynamics relevant to viral infectivity and may guide future rational strategies aimed at disrupting host-virus interactions.

Capsid stability↗

Distinguishing photo-induced oxygen attack on alkyl chain versus conjugated backbone for alkylthienyl-benzodithiophene (BDTT)-based push–pull polymers

Synthetic design has enabled increasing power conversion efficiency advances in organic photovoltaics (OPV). One continuing knowledge gap is detailed understanding of single-material chemical (photo)stability. Many considerations are based on prior OPV-relevant donor homopolymer systems rather than the next-generation push–pull architectures. Generally, energetic offsets between the lowest occupied molecular orbital of the donor and molecular oxygen are assumed to dictate kinetics of photo-induced charge transfer to a super oxide radical. Herein we determine the ambient-induced photo-degradation pathways, presented as proposed site-specific arrow-pushing mechanisms, for five donor polymers all containing the same push unit – alkylthienyl-substituted-benzodithiophene (BDTT) – but with chemically distinct pull units. The donor-only polymer films were subject to controlled photobleaching in air as an accelerated degradation approach, coupled with simultaneous monitoring of absorptance. Sample subsets were periodically removed and analyzed with X-ray photoelectron spectroscopy, to evaluate near-surface chemical composition and oxygen additions to hetero reporter atoms on either the BDTT push unit or distinct pull unit (i.e., sulphur and nitrogen). Here, this methodology allows us to distinguish between different mechanisms of bond cleavage and formation. Overall, we find that neither polymer redox properties nor individual push or pull unit stability are sufficient to predict photo-oxidative degradation of these polymers. Rather, there is a greater dependence on the susceptibility of unique structural groups within a polymeric system. Alkyl chain oxygen addition is generally the first attack site and direct sulfur oxidation on the conjugated backbone occurs after saturation of the alkyl chain initiation sites. This work provides a standard that could be used to evaluate relative photo-oxidative (in)stability for new OPV materials quickly – prior to time-consuming device optimization – and demonstrates an effective methodology for correlating optical degradation with chemical structure alterations via spectroscopic signatures to guide synthetic design.

14 SOLAR ENERGY↗

Tailoring Ion Transport in Li 3‐3y Ho 1+y Cl 6‐x Br x via Transition‐Metal Free Structural Planes and Charge Carrier Distribution

Abstract Localized atomistic disorder in halide‐based solid electrolytes (SEs) can be leveraged to boost Li + mobility. In this study, Li + transport in structurally modified Li 3 HoCl 6 , via Br − introduction and Li + deficiency, is explored. The optimized Li 3‐3 y Ho 1+ y Cl 6‐ x Br x achieves an ionic conductivity of 3.8 mS cm −1 at 25 °C, the highest reported for holmium halide materials. 6,7 Li nuclear magnetic resonance and relaxometry investigations unveil enhanced ion dynamics with bromination, attaining a Li + motional rate neighboring 116 MHz. X‐ray diffraction analyses reveal mixed‐anion‐induced phase transitions with disproportionate octahedral expansions and distortions, creating Ho‐free planes with favorable energetics for Li + migration. Bond valence site energy analysis highlights preferred Li + transport pathways, particularly in structural planes devoid of Ho 3+ blocking effects. Molecular dynamics simulations corroborate enhanced Li + diffusion with Br − introduction into Li 3 HoCl 6 . Li‐Ho electrostatic repulsions in the (001) plane presumably drive Li + diffusion into the Ho‐free (002) layer, enabling rapid intraplanar Li + motion and exchange between the 2d and 4h sites. Li 3‐3 y Ho 1+ y Cl 6‐ x Br x also demonstrates good battery cycling stability. These findings offer valuable insights into the intricate correlations between structure and ion transport and will help guide the design of high‐performance fast ion conductors for all‐solid‐state batteries.

Chemistry↗