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At least 451 records · Page 25

Interfacial Defect of Lithium Metal in Solid‐State Batteries

Abstract All‐solid‐state battery with Li metal anode is a promising rechargeable battery technology with high energy density and improved safety. Currently, the application of Li metal anode is plagued by the failure at the interfaces between lithium metal and solid electrolyte (SE). However, little is known about the defects at Li–SE interfaces and their effects on Li cycling, impeding further improvement of Li metal anodes. Herein, by performing large‐scale atomistic modeling of Li metal interfaces with common SEs, we discover that lithium metal forms an interfacial defect layer of nanometer‐thin disordered lithium at the Li–SE interfaces. This interfacial defect Li layer is highly detrimental, leading to interfacial failure such as pore formation and contact loss during Li stripping. By systematically studying and comparing incoherent, coherent, and semi‐coherent Li–SE interfaces, we find that the interface with good lattice coherence has reduced Li defects at the interface and has suppressed interfacial failure during Li cycling. Our finding discovered the critical roles of atomistic lithium defects at interfaces for the interfacial failure of Li metal anode, and motivates future atomistic‐level interfacial engineering for Li metal anode in solid‐state batteries.

Yang, Menghao↗

The Influence of Alkyl Spacers and Molecular Weight on the Charge Transport and Storage Properties of Oxy‐Bithiophene‐Based Conjugated Polymers

Abstract Conjugated polymers (CPs) with polar side chains can conduct electronic and ionic charges simultaneously, making them promising for bioelectronics, electrocatalysis and energy storage. Recent work showed that adding alkyl spacers between CP backbones and polar side chains improved electronic charge carrier mobility, reduced swelling and enhanced stability, without compromising ion transport. However, how alkyl spacers impact polymer backbone conformation and, subsequently, electronic properties remain unclear. In this work, we design two oxy‐bithiophene‐based CP series, each featuring progressively extended alkyl spacer lengths and two distinct molecular weight (MW) distributions. Using operando characterisations, we evaluate the (spectro)electrochemical and swelling properties of the polymer thin films, and their performance in organic field‐effect transistors and organic electrochemical transistors. Surprisingly, alkyl spacers negatively impact the hole mobility of our polymers, with higher MW amplifying this effect. Using molecular dynamics simulations, we show that it is thermodynamically favourable for adjacent non‐polar alkyl spacers to aggregate in polar electrolytes, leading to backbone twisting. Further spectroscopic measurements corroborate this prediction. Our findings demonstrate the active interactions between side chain structure, MW and electrolyte/solvent polarity in influencing polymer performance, underscoring the importance of considering solvation environment effects on polymer conformation when designing new mixed conducting CPs for electrochemical applications.

Yu, Hang [Department of Physics and Centre for Pro↗

Universal chemomechanical design rules for solid-ion conductors to prevent dendrite formation in lithium metal batteries

Dendrite formation during electrodeposition while charging lithium metal batteries compromises their safety. Although high-shear-modulus ( G s ) solid-ion conductors (SICs) have been prioritized to resolve the pressure-driven instabilities that lead to dendrite propagation and cell shorting, it is unclear whether these or alternatives are needed to guide uniform lithium electrodeposition, which is intrinsically density-driven. Here, we show that SICs can be designed within a universal chemomechanical paradigm to access either pressure-driven dendrite-blocking or density-driven dendrite-suppressing properties, but not both. This dichotomy reflects the competing influence of the SIC’s mechanical properties and the partial molar volume of Li + $(V_{\mathrm{Li}^+})$ relative to those of the lithium anode ( G Li and V Li ) on plating outcomes. Within this paradigm, we explore SICs in a previously unrecognized dendrite-suppressing regime that are concomitantly ‘soft’, as is typical of polymer electrolytes, but feature an atypically low $(V_{\mathrm{Li}^+})$ that is more reminiscent of ‘hard’ ceramics. Li plating (1 mA cm -2 ; T = 20 °C) mediated by these SICs is uniform, as revealed using synchrotron hard X-ray microtomography. As a result, cell cycle life is extended, even when assembled with thin Li anodes (~30 µm) and either high-voltage NMC-622 cathodes (1.44 mAh cm -2 ) or high-capacity sulfur cathodes (3.02 mAh cm -2 ).

25 ENERGY STORAGE↗

Interface chemistry informs about cathode and anode degradation during fast charging

Here, the aim of this study is to examine the development and makeup of the Solid Electrolyte Interphase (SEI) and Cathode Electrolyte Interphase (CEI) in lithium-ion batteries during rapid charging. Using X-ray photoelectron spectroscopy (XPS) and depth profiling, we investigate the chemical modifications occurring on the electrode surfaces during the initial formation and subsequent fast charge-discharge cycles. Our research shows that the anode's SEI initially comprises a thin layer rich in ketones, which then transforms into a thicker layer dominated by carbonaceous compounds during rapid charging cycles. Following assembly, lithium fluoride (LiF) quickly becomes a key element of the SEI, and its presence continues to grow substantially during the formation cycle, remaining the primary component throughout subsequent cycles. Initially, the cathode forms a thin oxide layer rich in ketones, with no noticeable carbonaceous CEI. The CEI primarily comprises LiF, which experiences an increase during the formation cycle and retains a thin layer of carbon coating after the initial rapid discharge. These findings show how the interphase layers impact the performance and stability of lithium-ion batteries, especially during fast charging for electric vertical take-off and landing (eVTOL) vehicles.

Fast charging↗

Multifunctional Coatings on Sulfide‐Based Solid Electrolyte Powders with Enhanced Processability, Stability, and Performance for Solid‐State Batteries

Abstract Sulfide‐based solid‐state electrolytes (SSEs) exhibit many tantalizing properties including high ionic conductivity and favorable mechanical properties for next‐generation solid‐state batteries. Widespread adoption of these materials is hindered by their intrinsic instability under ambient conditions, which makes them difficult to process at scale, and instability at the Li||SSE and cathode||SSE interfaces, which limits cell performance and lifetime. Atomic layer deposition is leveraged to grow thin Al 2 O 3 coatings on Li 6 PS 5 Cl powders to address both issues simultaneously. These coatings can be directly grown onto Li 6 PS 5 Cl particles with negligible chemical modification of the underlying material and enable exposure of powders to pure and H 2 O‐saturated oxygen environments for ≥4 h with minimal reactivity, compared with significant degradation of the uncoated powder. Pellets fabricated from coated powders exhibit ionic conductivities up to 2× higher than those made from uncoated material, with a simultaneous decrease in electronic conductivity and significant suppression of chemical reactivity at the Li‐SSE interface. These benefits result in significantly improved room temperature cycle life at high capacity and current density. It is hypothesized that this enhanced performance derives from improved intergranular properties and improved Li metal adhesion. This work points to a completely new framework for designing active, stable, and scalable materials for next‐generation solid‐state batteries.

36 MATERIALS SCIENCE↗

High-Entropy Surface Complex Stabilized LiCoO 2 Cathode

In this study, elevating the charge voltage of LiCoO 2 increases the energy density of batteries, which is highly enticing in energy storage implementation ranging from portable electronics to e-vehicles. However, hybrid redox reactions at high voltages facilitate oxygen evolution, electrolyte decomposition and irreversible phase change, and accordingly lead to rapid battery capacity decay. Here significantly improved high-voltage cycling stability of Mg-Al-Eu co-doped LiCoO 2 is demonstrated. It is found that element co-doping induces a near-surface high-entropy zone, including an innately thin disordered rock-salt shell and a dopant segregation surface. The high-entropy complex can effectively suppress oxygen evolution and near-surface structure deconstruction. The phase change reversibility between O3 and H1-3 and thermal stability of the cathode are greatly enhanced as well. As a result, the co-doped LiCoO 2 exhibits a remarkable cycling performance, retaining 86.3% and 72.0% of initial capacity over 800 and 2000 cycles, respectively, with a high cut-off voltage of 4.6 V. The feasible co-doping approach broadens the perspective for the development of stable lithium-ion batteries with high operating voltages.

25 ENERGY STORAGE↗

Interfacial Defect of Lithium Metal in Solid-State Batteries

All-solid-state battery with Li metal anode is a promising rechargeable battery technology with high energy density and improved safety. Currently, the application of Li metal anode is plagued by the failure at the interfaces between lithium metal and solid electrolyte (SE). However, little is known about the defects at Li–SE interfaces and their effects on Li cycling, impeding further improvement of Li metal anodes. Herein, by performing large-scale atomistic modeling of Li metal interfaces with common SEs, we discover that lithium metal forms an interfacial defect layer of nanometer-thin disordered lithium at the Li–SE interfaces. Further, this interfacial defect Li layer is highly detrimental, leading to interfacial failure such as pore formation and contact loss during Li stripping. By systematically studying and comparing incoherent, coherent, and semi-coherent Li–SE interfaces, we find that the interface with good lattice coherence has reduced Li defects at the interface and has suppressed interfacial failure during Li cycling. Our finding discovered the critical roles of atomistic lithium defects at interfaces for the interfacial failure of Li metal anode, and motivates future atomistic-level interfacial engineering for Li metal anode in solid-state batteries.

25 ENERGY STORAGE↗

The Influence of Alkyl Spacers and Molecular Weight on the Charge Transport and Storage Properties of Oxy‐Bithiophene‐Based Conjugated Polymers

Conjugated polymers (CPs) with polar side chains can conduct electronic and ionic charges simultaneously, making them promising for bioelectronics, electrocatalysis and energy storage. Recent work showed that adding alkyl spacers between CP backbones and polar side chains improved electronic charge carrier mobility, reduced swelling and enhanced stability, without compromising ion transport. However, how alkyl spacers impact polymer backbone conformation and, subsequently, electronic properties remain unclear. In this work, we design two oxy-bithiophene-based CP series, each featuring progressively extended alkyl spacer lengths and two distinct molecular weight (MW) distributions. Using operando characterisations, we evaluate the (spectro)electrochemical and swelling properties of the polymer thin films, and their performance in organic field-effect transistors and organic electrochemical transistors. Surprisingly, alkyl spacers negatively impact the hole mobility of our polymers, with higher MW amplifying this effect. Using molecular dynamics simulations, we show that it is thermodynamically favourable for adjacent non-polar alkyl spacers to aggregate in polar electrolytes, leading to backbone twisting. Further spectroscopic measurements corroborate this prediction. Our findings demonstrate the active interactions between side chain structure, MW and electrolyte/solvent polarity in influencing polymer performance, underscoring the importance of considering solvation environment effects on polymer conformation when designing new mixed conducting CPs for electrochemical applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Metabolic and endocrine studies - The second manned Skylab mission

Complete metabolic collections were performed on the Skylab 3 crew in the preflight, inflight, and postflight phases of the mission. Changes in fluid and electrolyte balance have been correlated with weight loss, changes in the excretion of aldosterone, vasopressin, and fluid compartments. The initial changes observed were consistent with an increase in thoractic blood volume upon transition to a zero gravity environment, producing a net fluid loss. Compensatory mechanisms reestablished positive water balance. The indicators investigated returned to thin preflight levels during the recovery period postflight

Leach, C. S.↗

Recent advances in Alkali Metal Thermoelectric Converter (AMTEC) electrode performance and modeling

The Alkali Metal Thermoelectric Converter (AMTEC) is a direct energy conversion device, utilizing a high sodium vapor pressure or activity ratio across a beta-double prime-alumina solid electrolyte (BASE). This paper describes progress on the remaining scientific issue which must be resolved to demonstrate AMTEC feasibility for space power systems: a stable, high power density electrode. Two electrode systems have recently been discovered at JPL that now have the potential to meet space power requirements. One of these is a very thin sputtered molybdenum film, less than 0.5 micron thick, with overlying current collection grids. This electrode has experimentally demonstrated stable performance at 0.4-0.5 W/sq cm for hundreds of hours. Recent modeling results show that at least 0.7 W/sq cm can be achieved. The model of electrode performance now includes all loss mechanisms, including charge transfer resistances at the electrode/electrolyte interface. A second electrode composition, cosputtered platinum/tungsten, has demonstrated 0.8 W/sq cm for 160 hours. Systems studies show that a stable electrode performance of 0.6 W/sq cm will enable high efficiency space power systems.

Bankston, C. P.↗

Probing the electrolyte/electrode interface with vibrational sum frequency generation spectroscopy: A review

Over the past decades, Lithium-ion batteries have seen extensive improvements, and as a result are now the primary choice in many applications for their power, energy, and durability. In recent years, battery cost has reduced by orders of magnitude through adoption of new materials and processes. Despite these advances, interfaces in these battery systems are yet to be fully understood. This is seen as a major limitation to further increase cycle life, calendar life, abuse tolerance, and performances. A major obstacle is a lack of comprehensive understanding of the complex dynamic chemical processes occurring at the electrolyte/electrode interface. In this context, vibrational sum frequency generation (vSFG) spectroscopy possesses the unique capability of probing a molecularly thin interfacial layer to obtain molecular-level information through nonlinear optical interaction. Probing the molecular level processes at the interfaces using such a versatile technique would be a game changer in the advancement of current battery research knowledge. This review article summarizes recent vSFG studies on the electrolyte/electrode interface of various electrode materials and nonaqueous electrolytes for LIBs and discusses future research perspectives. Finally, overall, this focused review highlights the advantages and versatility of vSFG that can be used to further advance present-day battery research.

25 ENERGY STORAGE↗

Network structure in alteration layer of boroaluminosilicate glass formed by aqueous corrosion

Exogenously-added LiCl has been shown to slightly accelerate the corrosion rate of a boroaluminosilicate glass called International Simple Glass (ISG) in aqueous solutions over forward- and residual-rate regimes, while KCl and CsCl impede. To understand the effect of exogenously added electrolytes on resulting hydrous species and the network structure of alteration layers, infrared spectroscopy was implemented. It was found that the fraction of molecular water relative to the surface-bound hydroxyl species is lower in the KCl and CsCl conditions compared to the LiCl and pure water conditions. An approximation for the spectral features of the thin surface films from an experimentally-obtained specular-reflectance infrared (SR-IR) spectrum was proposed; results indicate no significant difference in the Si-O bonding network of the alteration layers formed in the presence of exogenously added LiCl, KCl and CsCl. Furthermore, the observed change in corrosion rates might be linked to the relative abundance of molecular water species in the porous network, rather than the silicate bonding structure.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Emerging Potassium Metal Anodes: Perspectives on Control of the Electrochemical Interfaces

Potassium metal acts as the anode in emerging potassium metal batteries (KMBs). It further serves as the counter-electrode for potassium ion battery (KIB) half-cells, with its reliable performance being critical for assessing the working electrode material. This first-of-its-kind critical review focuses on the dual challenge of controlling the potassium metal-substrate and the potassium metal-electrolyte interface so as to prevent dendrites. The discussion begins with a comparison of the physical and chemical properties of K metal anodes versus the much oft studied Li and Na metal anodes. Based on established descriptions for root causes of dendrites, the problem should be less severe for K than for Li or Na, while in fact the opposite is observed. The key reason that the K metal surface rapidly becomes dendritic in common electrolytes is its unstable solid electrolyte interphase (SEI). An unstable SEI layer is defined as being non self-passivating. No SEI is perfectly stable during cycling, and all SEI structures are heterogenous both vertically and horizontally relative to the electrolyte interface. The difference between a "stable" and an "unstable" SEI may be viewed as the relative degree to which during cycling it thickens and becomes further heterogeneous. The unstable SEI on K metal leads to a number of interrelated problems, such as low cycling Coulombic efficiency (CE), a severe impedance rise, large overpotentials, and possibly electrical shorting; all of which have been reported to occur as early as in the first ten plating/stripping cycles. Many of the traditional "interface fixes" employed for Li and Na metal anodes, such as various artificial SEIs, surface membranes, barrier layers, the secondary separators, etc. have not been attempted or optimized for the case of K. This is an important area for further exploration, with an understanding that success may come harder than with Li due to K-based SEI reactivity with both ether and ester solvents. The second critical problem with K metal anodes is that they do not thermally or electrochemically wet a standard (untreated) Cu foil current collector. Published experimental and modeling research directly highlights the weak bonding between the K atoms and a Cu surface. Existing surface treatment approaches that achieve improved K wetting are discussed, along with the general design rules for future studies. Also discussed are geometry-based methods to tune nucleation, as well dual approaches where nucleation and SEI structure are tuned through complementary schemes to achieve extended half-cell and full battery stability. We hypothesize that K metal never achieves a planar wetting morphology even at cycle one making the dendrites "baked-in". We propose that classical thin films growth models, Frank van der Merwe (F-M), Volmer Weber (V-W), and Stranski-Krastanov (S-K) can be employed to describe early stage plating behavior. It is demonstrated that island-like V-W growth is the applicable description for the natural plating behavior of K on pristine Cu. Moving forward, there are three inter-related thrusts to be pursued: First, K salt - based electrolyte formulations have to mature and become further tailored to handle the increased reactivity of a metal rather than an ion anode. Second, the K-based SEI structure needs to be further understood and ultimately tuned to be less reactive. Third, the energetics of the K metal - current collector interface must be controlled to promote planar wetting/dewetting throughout cycling.

25 ENERGY STORAGE↗

Fluctuation cepstral scanning transmission electron microscopy of mixed-phase amorphous materials

Four-dimensional scanning transmission electron microscopy (4D-STEM) is a versatile analytical tool for characterizing materials structural properties. However, extending such analysis to disordered materials is challenging, especially in technologically important samples with mixed ordered and disordered phases. Here, in this work, we present a new 4D-STEM method, called fluctuation cepstral STEM (FC-STEM), based on the fluctuation analysis of cepstral transform of diffraction patterns. The peaks in the associated transformation relate to inter-atomic distances in a thin sample. By varying the real-space range over which fluctuations are calculated, distinct ordered and disordered phases can be mapped in a diffractive image reconstruction. We demonstrate the principles of FC-STEM by characterizing a silicon anode, harvested from a cycled lithium-ion battery. A mixture of amorphous and nanocrystalline silicon, graphitic carbon, and electrolyte by-products is identified and mapped. Comparisons with conventional electron imaging and energy-dispersive X-ray spectroscopy show that FC-STEM is highly effective for the structure determination of mixed-phase amorphous materials.

36 MATERIALS SCIENCE↗

Simply Fabricatable Reference Electrode for Studying Li Metal Interfaces Operando

Reference electrodes are essential for studying Li metal interfaces, yet their integration into coin cells remains challenging due to geometric constraints and assembly complexity. Here, we present a simple three-electrode coin cell design in which a thin Cu film is evaporated directly onto a trilayer PP/PE/PP separator, forming a conductive and flexible in situ current collector. The microporous Cu preserves separator porosity and pressure uniformity, avoiding artifacts introduced by wire- or mesh-type references. It is easily activated by Li plating and provides stable potentials for over 10 days in ether-based electrolytes without affecting Coulombic efficiency (>99%) or Li deposition morphology. Operando measurements using this design reveal electrode-specific impedance evolution and voltage responses otherwise obscured in two-electrode setups, uncovering a correlation between the SEI resistance and electrolyte ionic conductivity. This microporous Cu reference electrode offers a robust and accessible platform for characterizing reactive interfaces under realistic cycling conditions.

Sacci, Robert [ORNL] (ORCID:0000000200735221)↗

Eliminating chemo-mechanical degradation of lithium solid-state battery cathodes during >4.5 V cycling using amorphous Nb2O5 coatings

Abstract Lithium solid-state batteries offer improved safety and energy density. However, the limited stability of solid electrolytes (SEs), as well as irreversible structural and chemical changes in the cathode active material, can result in inferior electrochemical performance, particularly during high-voltage cycling (>4.3 V vs Li/Li + ). Therefore, new materials and strategies are needed to stabilize the cathode/SE interface and preserve the cathode material structure during high-voltage cycling. Here, we introduce a thin (~5 nm) conformal coating of amorphous Nb 2 O 5 on single-crystal LiNi 0.5 Mn 0.3 Co 0.2 O 2 cathode particles using rotary-bed atomic layer deposition (ALD). Full cells with Li 4 Ti 5 O 12 anodes and Nb 2 O 5 -coated cathodes demonstrate a higher initial Coulombic efficiency of 91.6% ± 0.5% compared to 82.2% ± 0.3% for the uncoated samples, along with improved rate capability (10x higher accessible capacity at 2C rate) and remarkable capacity retention during extended cycling (99.4% after 500 cycles at 4.7 V vs Li/Li + ). These improvements are associated with reduced cell polarization and interfacial impedance for the coated samples. Post-cycling electron microscopy analysis reveals that the Nb 2 O 5 coating remains intact and prevents the formation of spinel and rock-salt phases, which eliminates intra-particle cracking of the single-crystal cathode material. These findings demonstrate a potential pathway towards stable and high-performance solid-state batteries during high-voltage operation.

Science & Technology - Other Topics↗

Kinetic Control of Angstrom-Scale Porosity in 2D Lattices for Direct Scalable Synthesis of Atomically Thin Proton Exchange Membranes

Angstrom-scale pores introduced into atomically thin 2D materials offer transformative advances for proton exchange membranes in several energy applications. Here, we show that facile kinetic control of scalable chemical vapor deposition (CVD) can allow for direct formation of angstrom-scale proton-selective pores in monolayer graphene with significant hindrance to even small, hydrated ions (K + diameter ~6.6 Å) and gas molecules (H 2 kinetic diameter ~2.9 Å). We demonstrate centimeter-scale Nafion|Graphene|Nafion membranes with proton conductance ~3.3–3.8 S cm –2 (graphene ~12.7–24.6 S cm –2 ) and H + /K + selectivity ~6.2–44.2 with liquid electrolytes. The same membranes show proton conductance ~4.6–4.8 S cm –2 (graphene ~39.9–57.5 S cm –2 ) and extremely low H 2 crossover ~1.7 × 10 –1 – 2.2 × 10 –1 mA cm –2 (~0.4 V, ~25 °C) with H 2 gas feed. We rationalize our findings via a resistance-based transport model and introduce a stacking approach that leverages combinatorial effects of interdefect distance and interlayer transport to allow for Nafion|Graphene|Graphene|Nafion membranes with H + /K + selectivity ~86.1 (at 1 M) and record low H 2 crossover current density ~2.5 × 10 –2 mA cm –2 , up to ~90% lower than state-of-the-art ionomer Nafion membranes ~2.7 × 10 –1 mA cm –2 under identical conditions, while still maintaining proton conductance ~4.2 S cm –2 (graphene stack ~20.8 S cm –2 ) comparable to that for Nafion of ~5.2 S cm –2 . Furthermore, our experimental insights enable functional atomically thin high flux proton exchange membranes with minimal crossover.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Catalysts for electrochemical generation of oxygen

Single crystal surfaces of platinum and gold and transition metal oxides of the spinel type were studied to find more effective catalysts for the electrolytic evolution of oxygen and to understand the mechanism and kinetics for the electrocatalysis in relation to the surface electronic and lattice properties of the catalyst. The single crystal studies involve the use of low energy electron diffraction (LEED) and Auger electron spectroscopy as complementary tools to the electrochemical measurements. Modifications to the transfer system and to the thin-layer electrochemical cell used to facilitate the transfer between the ultrahigh vacuum environment of the electron surface physics equipment and the electrochemical environment with a minimal possibility of changes in the surface structure, are described. The electrosorption underpotential deposition of Pb onto the Au(111), (100) and (110) single crystal surfaces with the thin-layer cell-LEED-Auger system is discussed as well as the synthesis of spinels for oxygen evolution studies.

Hagans, P.↗