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At least 1,045 records · Page 58

Impact of Charge Voltage on Factors Influencing Capacity Fade in Layered NMC622: Multimodal X-ray and Electrochemical Characterization

Ni-rich NMC is an attractive Li-ion battery cathode due to its combination of energy density, thermal stability, and reversibility. While higher delivered energy density can be achieved with a more positive charge voltage limit, this approach compromises sustained reversibility. Improved understanding of the local and bulk structural transformations as a function of charge voltage, and their associated impacts on capacity fade are critically needed. Through simultaneous operando synchrotron X-ray diffraction (XRD) and X-ray absorption spectroscopy (XAS) of cells cycled at 3–4.3 or 3–4.7 V, this study presents an in-depth investigation into the effects of voltage window on local coordination, bulk structure, and oxidation state. These measurements are complemented by ex situ X-ray fluorescence (XRF) mapping and scanning electrochemical microscopy mapping (SECM) of the negative electrode, X-ray photoelectron spectroscopy (XPS) of the positive electrode, and cell level electrochemical impedance spectroscopy (EIS). Initially, cycling between 3 and 4.7 V leads to greater delivered capacity due to greater lithium extraction, accompanied by increased structural distortion, moderately higher Ni oxidation, and substantially higher Co oxidation. Continued cycling at this high voltage results in suppressed Ni and Co redox, greater structural distortion, increased levels of transition metal dissolution, higher cell impedance, and 3× greater capacity fade.

capacity fading mechanisms↗

Enhancing the Electrocatalysis of LiNi 0.5 Co 0.2 Mn 0.3 O 2 by Introducing Lithium Deficiency for Oxygen Evolution Reaction

LiNi 0.5 Co 0.2 Mn 0.3 O 2 (NCM523), as a cathode material for rechargeable lithium-ion batteries, has attracted considerable attention and been successfully commercialized for decades. NCM is also a promising electrocatalyst for the oxygen evolution reaction (OER), and the catalytic activity is highly correlated to its structure. In this paper, we successfully obtain NCM523 with three different structures: spinel NCM synthesized at low temperature (LT-NCM), disordered NCM (DO-NCM) with lithium deficiency obtained at high temperature, and layered hexagonal NCM at high temperature (HT-NCM). By introducing lithium deficiency to tune the valence state of transition metals in NCM from Ni 2+ to Ni 3+ , DO-NCM exhibits the best catalytic activity with the lowest onset potential (~1.48 V) and Tafel slope (~85.6 mV dec -1 ), whereas HT-NCM exhibits the worst catalytic activity with the highest onset potential (~1.63 V) and Tafel slope (~241.8 mV dec -1 ).

36 MATERIALS SCIENCE↗

From material properties to multiscale modeling to improve lithium-ion energy storage safety

Energy storage using lithium-ion cells dominates consumer electronics and is rapidly becoming predominant in electric vehicles and grid-scale energy storage, but the high energy densities attained lead to the potential for release of this stored chemical energy. This article introduces some of the paths by which this energy might be unintentionally released, relating cell material properties to the physical processes associated with this potential release. The selected paths focus on the anode–electrolyte and cathode–electrolyte interactions that are of typical concern for current and near-future systems. Relevant material processes include bulk phase transformations, bulk diffusion, surface reactions, transport limitations across insulating passivation layers, and the potential for more complex material structures to enhance safety. We also discuss the development, parameterization, and application of predictive models for this energy release and give examples of the application of these models to gain further insight into the development of safer energy storage systems.

25 ENERGY STORAGE↗

An Overview of SBIR Phase 2 Materials Structures for Extreme Environments

Technological innovation is the overall focus of NASA's Small Business Innovation Research (SBIR) program. The program invests in the development of innovative concepts and technologies to help NASA's mission directorates address critical research and development needs for agency projects. This report highlights innovative SBIR Phase II projects from 2007-2012 specifically addressing Areas in Materials and Structures for Extreme Environments which is one of six core competencies at NASA Glenn Research Center. There are twenty three technologies featured with emphasis on a wide spectrum of applications such as fine-filament superconductor wire, composite oxide cathode materials, nano-composites, high radiation solar cell, wrapped multilayer insulation, thin aerogel, and much more. Each article in this booklet describes an innovation, technical objective, and highlights NASA commercial and industrial applications. This report serves as an opportunity for NASA personnel including engineers, researchers, and program managers to learn of NASA SBIR's capabilities that might be crosscutting into this technology area. As the result, it would cause collaborations and partnerships between the small companies and NASA Programs and Projects resulting in benefit to both SBIR companies and NASA.

nano composites↗

Uncommon Behavior of Li Doping Suppresses Oxygen Redox in P2-Type Manganese-Rich Sodium Cathodes

Utilizing both cationic and anionic oxygen redox reactions is regarded as an important approach to exploit high-capacity layered cathode materials with earth abundant elements. It has been popular strategies to effectively elevate the oxygen redox activities by Li-doping to introduce unhybridized O 2p orbitals in Na x MnO 2 -based chemistries or enabling high covalency transition metals in P2-Na 0.66 Mn x TM 1-x O 2 (TM = Fe, Cu, Ni) materials. Here, we investigated the effect of Li doping on regulating the oxygen redox activities P2-structured Na 0.66 Ni 0.25 Mn 0.75 O 2 materials. Systematic X-ray characterizations and ab initio simulations have shown that the doped Li has uncommon behavior in modulating the density of states of the neighboring Ni, Mn and O, leading to the suppression of the existing oxygen and Mn redox reactivities and the promotion of the Ni redox. Furthermore, the findings provide a complementary scenario to current oxygen redox mechanisms and shed lights on developing new routes for high-performance cathodes.

25 ENERGY STORAGE↗

The [M 6 (S 2 C 2 Ph 2 ) 6 ] (M = Ni, Pd, Pt) Series: Multielectron Reservoirs That Sustain Ligand-Based Oxidations and Metal-Based Reductions

A complete [M 6 (S 2 C 2 R 2 ) 6 ] series (M = Ni (1), Pd (2), Pt (3); R = Ph), the rarest variety among homoleptic dithiolene transition-metal compounds, has been prepared by reaction between [M(S 2 C 2 Ph 2 ) 2 ] and a M 0 source. The platinum member of this set is the first of its type. Diffraction-quality crystals, grown with high reproducibility by evaporation from PhNO 2 solutions, reveal fully reduced [Ph 2 C 2 S 2 ] 2– dianions and an octahedral M 6 core that is reduced to C 2 symmetry by the fusion of a mononuclear D 2h [M(S 2 C 2 Ph 2 ) 2 ] fragment upon a C 4 -symmetric base. The [Ni 6 (S 2 C 2 Ph 2 ) 2 ] 1– monoanion, prepared by Cp* 2 Co reduction, shows only modest structural differences from its neutral counterpart. In CH 2 Cl 2 , 1 and 2 can undergo two reductions and an oxidation, while 3 sustains two reductions and two oxidations. In benzonitrile, 1 sustains three reversible oxidations at potentials that are shifted appreciably to less positive values. The cathodic processes are shown by density functional theory (DFT) calculations to involve an MO largely of metal–sulfur composition that has contributions throughout the C 4 -symmetric pentametallic base of the assembly, while the oxidations are largely ligand-based and confined to the monometallic [M(S 2 C 2 Ph 2 ) 2 ] cap. The absorption spectra are marked by multiple overlapping bands that produce a continuous, tapering absorption profile of unresolved shoulders and swells.

Ligands↗

Regulating the Electron Distribution of Metal-Oxygen for Enhanced Oxygen Stability in Li-rich Layered Cathodes

Li-rich Mn-based layered oxides (LLO) hold great promise as cathode materials for lithium-ion batteries (LIBs) due to their unique oxygen redox (OR) chemistry, which enables additional capacity. However, the LLOs face challenges related to the instability of their OR process due to the weak transition metal (TM)-oxygen bond, leading to oxygen loss and irreversible phase transition that results in severe capacity and voltage decay. Herein, a synergistic electronic regulation strategy of surface and interior structures to enhance oxygen stability is proposed. In the interior of the materials, the local electrons around TM and O atoms may be delocalized by surrounding Mo atoms, facilitating the formation of stronger TM—O bonds at high voltages. Besides, on the surface, the highly reactive O atoms with lone pairs of electrons are passivated by additional TM atoms, which provides a more stable TM—O framework. Hence, this strategy stabilizes the oxygen and hinders TM migration, which enhances the reversibility in structural evolution, leading to increased capacity and voltage retention. This work presents an efficient approach to enhance the performance of LLOs through surface-to-interior electronic structure modulation, while also contributing to a deeper understanding of their redox reaction.

25 ENERGY STORAGE↗

Substitution-Mediated Calcination of Nickel-Based Cathodes: Decoupling Lithiation and Crystallization

Nickel-based layered cathodes such as LiNiO 2 offer high energy density for lithium-ion batteries, yet improvements in cycling performance and safety are required for practical use–often achieved through manganese and cobalt substitution as in LiNi 0.80 Mn 0.10 Co 0.10 O 2 (NMC811). However, how such substitution impacts calcination, the key process that governs lithiation, structural ordering, crystallization, and ultimately the resulting material properties, remains unclear. Here, in this study, we investigate substitution-mediated calcination dynamics in NMC811 compared to LiNiO 2 using multiscale-correlated in situ spectroscopy and atomistic-to-mesoscale modeling. While both systems progress through the same sequence of intermediates toward the thermodynamically favored layered phase, NMC811 exhibits an earlier onset of layering, concurrent with hydroxide decomposition followed by sluggish crystallization. Modeling reveals that Mn and Co lower the energy barrier for lithium incorporation and ordering but increase the penalty for interlayer gliding, thereby slowing crystal growth at elevated temperatures. This substitution-mediated decoupling of lithiation and crystallization explains the fine-grained microstructure observed in NMC811 versus coarsened particles in LiNiO 2 and establishes a mechanistic framework for predictive microstructure engineering of Ni-based cathodes.

Calcination↗

Low Threshold Voltages Electrochemically Drive Gold Migration in Halide Perovskite Devices

The constituent ions of halide perovskite materials are mobile in the solid state and known to participate in reduction/oxidation reactions. Yet few parameters related to electrochemical processes occurring within devices have been carefully determined. Here, we characterize such reactions in model MAPbI3 perovskite devices, and we quantify threshold voltages for key reactions. Gold is oxidized and mobilized under nitrogen, in the dark, at the MAPbI3/Au interface at 0.8 V. When this interface is buffered with the organic hole transport material (HTM), 2,2',7,7'-tetrakis(N,N-di-p-methoxyphenylamino)-9,9'-spirobifluorene, MAPbI3 begins to degrade at 1.2 V; degradation liberates ions that subsequently enable Au migration. Thresholds are insensitive to MAPbI3 thickness or choice of organic HTM or oxide cathode, which suggests that these reactions are driven electrochemically; the electric field across the device is less important. These results have profound implications for understanding in operando degradation pathways of optoelectronic perovskite devices that are varied in terms of interface structures, active material compositions, and ranges of external stressors.

42 ENGINEERING↗

Revisiting metal fluorides as lithium-ion battery cathodes

Metal fluorides, promising lithium-ion battery cathode materials, have been classified as conversion materials due to the reconstructive phase transitions widely presumed to occur upon lithiation. We challenge this view by studying FeF 3 using X-ray total scattering and electron diffraction techniques that measure structure over multiple length scales coupled with density functional theory calculations, and by revisiting prior experimental studies of FeF 2 and CuF 2 . Metal fluoride lithiation is instead dominated by diffusion-controlled displacement mechanisms, and a clear topological relationship between the metal fluoride F- sublattices and that of LiF is established. Initial lithiation of FeF3 forms FeF2 on the particle's surface, along with a cation-ordered and stacking-disordered phase, A-Li x Fe y F 3 , which is structurally related to alpha-/beta-LiMn 2+ Fe 3+ F 6 and which topotactically transforms to B- and then C-Li x Fe y F 3 , before forming LiF and Fe. Lithiation of FeF 2 and CuF 2 results in a buffer phase between FeF 2 /CuF 2 and LiF. Overall, the resulting principles will aid future developments of a wider range of isomorphic metal fluorides.

25 ENERGY STORAGE↗

Revisiting the capacity-fading mechanism of P2-type sodium layered oxide cathode materials during high-voltage cycling

We report P2-type sodium layered oxide cathode (Na 2/3 Ni 1/3 Mn 2/3 O 2 , P2-NNMO) has attracted great attention as a promising cathode material for sodium ion batteries because of its high specific capacity. However, this material suffers from a rapid capacity fade during high-voltage cycling. Several mechanisms have been proposed to explain the capacity fade, including intragranular fracture caused by the P2-O2 phase transion, surface structural change, and irreversible lattice oxygen release. Here we systematically investigated the morphological, structural, and chemical changes of P2-NNMO during high-voltage cycling using a variety of characterization techniques. It was found that the lattice distortion and crystal-plane buckling induced by the P2-O2 phase transition slowed down the Na-ion transport in the bulk and hindered the extraction of the Na ions. The sluggish kinetics was the main reason in reducing the accessible capacity while other interfacial degradation mechanisms played minor roles. Our results not only enabled a more complete understanding of the capacity-fading mechanism of P2-NNMO but also revealed the underlying correlations between lattice doping and the moderately improved cycle performance.

25 ENERGY STORAGE↗

Understanding how single-atom site density drives the performance and durability of PGM-free Fe–N–C cathodes in anion exchange membrane fuel cells

One of the most important needs for the future of low-cost fuel cells is the development of highly active platinum group metal (PGM)-free catalysts. For the oxygen reduction reaction, Fe–N–C materials have been widely studied in both acid and alkaline media. However, reported catalysts in the literature show quite different intrinsic activity and in-cell performance, despite similar synthesis routes and precursors. Here, two types of Fe–N–C are prepared from the same precursor and procedure – the main difference is how the precursor was handled prior to use. It is shown that in one case Fe overwhelmingly existed as highly active single-metal atoms in FeN4 coordination (preferred), while in the other case large Fe particles coexisting with few single metal atoms were obtained. As a result, there were drastic differences in the catalyst structure, activity, and especially in their performance in an operating anion exchange membrane fuel cell (AEMFC). Additionally, it is shown that catalyst layers created from single-atom-dominated Fe–N–C can have excellent performance and durability in an AEMFC using H 2 /O 2 reacting gases, achieving a peak power density of 1.8 W cm -2 – comparable to similar AEMFCs with a Pt/C cathode – and being able to operate stably for more than 100 h. Finally, the Fe–N–C cathode was paired with a low-loading PtRu/C anode electrode to create AEMFCs (on H 2 /O 2 ) with a total PGM loading of only 0.135 mg cm -2 (0.090 mg Pt cm -2 ) that was able to achieve a very high specific power of 8.4 W mg PGM -1 (12.6 W mg Pt< sup>-1 ).

36 MATERIALS SCIENCE↗

Advanced Pt-Based Core–Shell Electrocatalysts for Fuel Cell Cathodes

Proton-exchange membrane fuel cells (PEMFCs) are highly efficient energy storage and conversion devices. Thus, the platinum group metal (PGM)-based catalysts which are the dominant choice for the PEMFCs have received extensive interest during the past couple of decades. However, the drawbacks in the existing PGM-based catalysts (i.e., high cost, slow kinetics, poor stability, etc.) still limit their applications in fuel cells. The Pt-based core–shell catalysts potentially alleviate these issues through the low Pt loading with the associated low cost and the high corrosion resistance and further improve the oxygen reduction reaction’s (ORR’s) activity and stability. This Account focuses on the synthetic strategies, catalytic mechanisms, factors influencing enhanced ORR performance, and applications in PEMFCs for the Pt-based core–shell catalysts. We first highlight the synthetic strategies for Pt-based core–shell catalysts including the galvanic displacement of an underpotentially deposited non-noble metal monolayer, thermal annealing, and dealloying methods, which can be scaled-up to meet the requirements of fuel cell operations. Subsequently, catalytic mechanisms such as the self-healing mechanism in the Pt monolayer on Pd core catalysts, the pinning effect of nitrogen (N) dopants in N-doped PtNi core–shell catalysts, and the ligand effect of the ordered intermetallic structure in L10-Pt/CoPt core–shell catalysts and their synergistic effects in N-doped L10-PtNi catalysts are described in detail. Additionally, the core–shell structure in the Pt-based catalysts have two main effects for enhanced ORR performance: (i) the interaction between Pt shells and core substrates can tune the electronic state of the surface Pt, thus boosting the ORR activity and stability, and (ii) the outer Pt shell with modest thickness can enhance the oxidation and dissolution resistance of the core, resulting in improved durability. We then review the recent attempts to optimize the ORR performance of the Pt-based core–shell catalysts by considering the shape, composition, surface orientation, and shell thickness. The factors influencing the ORR performance can be grouped into two categories: the effect of the core and the effect of the shell. In the former, PtM core–shell catalysts which use different non-PGM element cores (M) are summarized, and in the latter, Pt-based core–shell catalysts with different shell structures and compositions are described. The modifications of the core and/or shell structure can not only optimize the intermediate-binding energetics on the Pt surface through tuning the strain of the surface Pt, which increases the intrinsic activity and stability, but also offer a significantly decreased catalyst cost. Finally, we discuss the membrane electrode assembly performance of Pt-based core–shell catalysts in fuel cell cathodes and evaluate their potential in real PEMFCs for light-duty and heavy-duty vehicle applications. Even though some challenges to the activity and lifetime in the fuel cells remain, the Pt-based core–shell catalysts are expected to be promising for many practical PEMFC applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Accelerating particle-in-cell kinetic plasma simulations via reduced-order modeling of space-charge dynamics using dynamic mode decomposition

We present a data-driven reduced-order modeling of the space-charge dynamics for electromagnetic particle-in-cell (EMPIC) plasma simulations based on dynamic mode decomposition (DMD). The dynamics of the charged particles in kinetic plasma simulations such as EMPIC is manifested through the plasma current density defined along the edges of the spatial mesh. We showcase the efficacy of DMD in modeling the time evolution of current density through a low-dimensional feature space. Not only do such DMD based predictive reduced-order models help accelerate EMPIC simulations, they also have the potential to facilitate investigative analysis and control applications. Here, we demonstrate the proposed DMD-EMPIC scheme for reduced-order modeling of current density and speedup in EMPIC simulations involving electron beam under the influence of magnetic field, virtual cathode oscillations, and backward wave oscillator.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

3D Quantification of Elemental Gradients within Heterostructured Particles of Battery Cathodes

Heterogenous architectures with elemental gradients tailored within particles have been pursued to combat the instabilities limiting Ni-rich cathode materials for lithium-ion batteries. The growth of different compositional layers is accomplished during the synthesis of hydroxide precursors. However, the extent to which these concentration gradients are modified during high-temperature reactions is difficult to establish in their intact, spherical form. Here, we show the entire three-dimensional structure of a secondary particle can be resolved nondestructively with differential X-ray absorption spectroscopy (XAS) through transmission X-ray microscopy (TXM). The relationship between particle location and elemental content was fully quantified, with high statistical significance, for heterostructures possessing different compositional gradients in the precursors with 90:5:5 Ni:Mn:Co core compositions. Reduced elemental heterogeneity was observed after high-temperature synthesis, but gradients remained. In conclusion, the methodology presented should be used to guide synthesis while assuring that gains in electrochemical performance are linked to precise elemental distributions at the nanoscale.

25 ENERGY STORAGE↗

Optimization of the compositions of polyanionic sodium-ion battery cathode NaFe 2-x V x (PO 4 )(SO 4 ) 2

Sodium (Na) super ionic conductor (NASICON) polyanionic compounds have recently attracted much attention from the battery community because of their electroactive properties and reasonably high ionic conductivities, leading to their use as a cathode in sodium-ion batteries. This article describes the compositional optimizations, crystallographic evaluations, and electrochemical behavior of a new mixed NASICON polyanionic compound, NaFe 2-x V x (PO 4 )(SO 4 ) 2 . By doping the characteristic Fe 3+ sites of the FeO 6 octahedrons with varying amounts of V 3+ , the electrochemical stability and charge transport in NaFe 2 (PO 4 )(SO 4 ) 2 were enhanced. The resulting best composition, with crystal structure NaFe 1.4 V 0.6 (PO 4 )(SO 4 ) 2 resolved through the Rietveld method, exhibited a stable capacity compared with the other synthesized compositions. In situ powder x-ray diffraction measurements, a single-phase intercalation/deintercalation mechanism of the NASICON structure in the measured sodium concentration window was observed with no impurity phase formation. Further electrochemical assessments revealed the interfacial charge transfer kinetics to be the rate-limiting step in the sodium concentration window. Also, the measured sodium-ion diffusivity values in the range of 6 × 10 -11 to 7 × 10 -11 cm 2 /s in the measured sodium concentration range. The results reported here highlight the potential of compositionally and morphologically optimized NaFe 1.4 V 0.6 (PO 4 )(SO 4 ) 2 with higher particle surface areas as a cathode material for high-performance sodium-ion batteries.

25 ENERGY STORAGE↗

Anionic Oxygen Redox in the High-Lithium Material Li 8 SnO 6

Lithiated transition metal oxide cathode materials that combine oxygen-anion redox [O 2 – /(O 2 ) n– ] with cation redox offer substantial capacities and higher voltage than cathodes without oxygen redox, but oxygen-anion redox is usually accompanied by the formation of peroxo or superoxo species that may cause oxygen release. To clarify the relationship between the oxygen release and peroxide and superoxide dimers without the complication of transition-metal redox, we performed density functional theory calculations to study the layered Li 8 SnO 6 cathode because it has only oxygen-anion redox during delithiation. Features with O–O distances of ~1.5 Å (corresponding to the formation of a peroxide) were observed at 75% lithium concentration, and further delithiation to 62.5% lithium concentration shortened the O–O bond distance to ~1.3 Å (corresponding to the formation of superoxide). The solely anionic oxygen redox stabilizes the delithiated structure of Li 8–x SnO 6 , and it does not cause structural disorder or release oxygen gas. Ab initio molecular dynamics calculations in the supercell at 300 K indicate that oxygen dimerization may occur at 75% lithium concentration. On the (0001) surface with a high lithium concentration (98%), oxygen dimerization is unfavorable. The calculations by HSE06 show that oxygen redox in Li 8 SnO 6 offers an initial voltage (vs Li/Li + ) greater than 4.2 V. The GGA+U calculations indicate that the Li + -polaron in Li 95 Sn 12 O 72 migrates with a migration barrier of only 0.43 eV. Here, this work also quantifies a solely anionic oxygen redox mechanism in Li 8 SnO 6 , and it provides a deeper understanding of anionic oxygen redox in Li-excess oxide cathode materials.

25 ENERGY STORAGE↗

Synergistic Coupling Effect of Electronic Conductivity and Interphase Compatibility on High-Voltage Na 3 V 2 (PO 4 ) 2 F 3 Cathodes

Na 3 V 2 (PO 4 ) 2 F 3 (NVPF) has been considered an up-and-coming cathode material candidate for sodium (Na) ion batteries in light of its high specific capacity and working voltage. However, an erratic cathode/electrolyte interface layer is inevitably formed, accompanied by continuous electrolyte decomposition on the NVPF surface, when the voltage exceeds 4.2 V vs Na + /Na. Herein, the interphase features of NVPF are obviously enhanced owing to the ameliorated electronic conductivity obtained by combining it with carbon nanotubes (CNT). The NVPF with 3 wt % CNT (NVPF@3% CNT) reduces the Na + diffusion kinetic energy barrier and electron transport resistance. Furthermore, the conducting network formed by CNT with sturdy structure strength can promptly accommodate the volumetric changes during sequential Na + extraction/insertion and thus effectively improve the long-term cyclic performance of NVPF/hard carbon full cells. The initial discharge capacity approaches 105 mA h g –1 at 0.5C, and it retains 94% capacity retention after 200 cycles at the temperature of –10 °C. The cathode/electrolyte interphase characterization results further demonstrate that the interphase layer on the NVPF@3% CNT cathode is thinner and more compact compared with pristine samples. Here, this research provides a competitive strategy to facilitate the interfacial compatibility between the NVPF and electrolytes and accelerate the commercialization of high-performance Na-ion batteries.

25 ENERGY STORAGE↗