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At least 235 records · Page 13

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DOE OSTI2015

Increasing photon absorption and stability of PbS quantum dot solar cells using a ZnO interlayer

We compared PbS quantum dot (QD) solar cells with different cathode interlayer materials, namely, LiF and ZnO nanoparticles, using the same device structure. Solar cells fabricated with the ZnO interlayer gave a power conversion efficiency of 4.8%, which is higher (above the experimental variation) than the 4.1% efficiency obtained with a LiF interlayer. We found that the ZnO interlayer alters the spatial distribution of the optical field, leading to an increase in external quantum efficiency in the visible range. Furthermore, devices with ZnO as interlayer showed more stable performance than the ones using LiF, with practically no power conversion efficiency degradation after 1 month inside a N{sub 2} glovebox.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2017

Work function and surface stability of tungsten-based thermionic electron emission cathodes

Materials that exhibit a low work function and therefore easily emit electrons into vacuum form the basis of electronic devices used in applications ranging from satellite communications to thermionic energy conversion. W–Ba–O is the canonical materials system that functions as the thermionic electron emitter commercially used in a range of high-power electron devices. However, the work functions, surface stability, and kinetic characteristics of a polycrystalline W emitter surface are still not well understood or characterized. In this study, we examined the work function and surface stability of the eight lowest index surfaces of the W–Ba–O system using density functional theory methods. We found that under the typical thermionic cathode operating conditions of high temperature and low oxygen partial pressure, the most stable surface adsorbates are Ba–O species with compositions in the range of Ba 0.125 O–Ba 0.25 O per surface W atom, with O passivating all dangling W bonds and Ba creating work function-lowering surface dipoles. Wulff construction analysis reveals that the presence of O and Ba significantly alters the surface energetics and changes the proportions of surface facets present under equilibrium conditions. In conclusion, analysis of previously published data on W sintering kinetics suggests that fine W particles in the size range of 100-500 nm may be at or near equilibrium during cathode synthesis and thus may exhibit surface orientation fractions well described by the calculated Wulff construction.

36 MATERIALS SCIENCE↗

NASA NTRSDate not supplied

Computationally Guided Development of Components for High Energy Density Solid-State Lithium-Sulfur Batteries

All electric vertical take-off and landing vehicles (eVTOL) for urban air mobility (UAM) concepts face numerous challenging technical barriers before their introduction into the consumer marketplace. The most challenging of these technical barriers to overcome is developing an energy storage system capable of meeting the rigorous aerospace safety and performance criteria1. The performance metrics for eVTOL craft, such as specific energy, specific power, and safety, exceed those of electric automobiles by a factor of two to four. Current state-of-the-art (SOA) lithium-ion batteries are incapable of meeting the key performance criteria of energy and safety for eVTOL. Therefore, next generation advanced chemistries and designs must be developed to meet required performance metrics for electric aviation2. Beyond lithium-ion chemistries, such as lithium-sulfur, show promise in their high energy, while limitations exist in their power and cyclability due to low electrical conductivity and high intermediate solubility in organic liquid electrolytes. Several strategies to overcome the low electrical conductivity involve the use of selenium as a dopant in the active sulfur material, along with the incorporation of 2-dimensional electron-conducting holey-graphene to improve the composite cathodes electronic conductivity. Furthermore, combining this chemistry with a solid-electrolyte avoids the components’ dissolution issues3. However, the development of composite solid-state cathodes is non-trivial as several components must be intimately mixed so that the active component has sufficient access to both electrons and lithium ions to undergo full electrochemical conversion. Mathematical modeling of battery components can assist experimental design through a robust and rigorous combination of computational modeling techniques covering multiple length scales. The objective is to leverage modern computational materials methods combined with battery multiphysics tools to develop radically advanced compatible cathode and electrolyte materials, build and test solid state lithium-sulfur cells and packs. A NASA-based cross-organizational team of high-powered experts combined integrated computational predictive modeling, fundamental chemistry analysis, advanced material science, and battery cell development to tackle this very challenging, multidisciplinary problem. This presentation will show a multiscale computational modeling approach that has produced a novel particle dynamics method called Solid Electrolyte Sphere Approximation Model (SESAM). SESAM modeling targets the 1-10 µm scale structures and provides electromechanical and grain interactions for predictive design guidelines for the manufacturing of solid-state components. Parameters such as particle size and volume fraction of the constituent materials were modeled and experimentally fabricated to optimize electrochemical performance through improved microstructure design. Experimental feedback was provided through ionic and electronic conductivity assessment and structural analysis of developed materials and cell components.

battery↗

DOE OSTI2016

A Carbon-Cotton Cathode with Ultrahigh-Loading Capability for Statically and Dynamically Stable Lithium–Sulfur Batteries

Sulfur exhibits a high theoretical capacity of 1675 mA h g -1 via a distinct conversion reaction, which is different from the insertion reactions in commercial lithium-ion batteries. In consideration of its conversion reaction battery chemistry, a custom design for electrode materials could establish the way for attaining high-loading capability while simultaneously maintaining high electrochemical utilization and stability. In this study, this process is undertaken by introducing carbon cotton as an attractive electrode-containment material for enhancing the dynamic and static stabilities of lithium-sulfur (Li-S) batteries. The carbon cotton possessing a hierarchical macro-/microporous architecture exhibits a high surface area of 805 m 2 g -1 and high microporosity with a micropore area of 557 m 2 g -1 . The macroporous channels allow the carbon cotton to load and stabilize a high amount of active material. The abundant microporous reaction sites spread throughout the carbon cotton facilitate the redox chemistry of the high-loading/content Li-S system. As a result, the high-loading carbon-cotton cathode exhibits (i) enhanced cycle stability with a good dynamic capacity retention of 70% after 100 cycles and (ii) improved cellstorage stability with a high static capacity retention of above 93% and a low time-dependent self-discharge rate of 0.12% per day after storing for a long period of 60 days. In conclusion, these carbon-cotton cathodes with the remarkably highest values reported so far of both sulfur loading (61.4 mg cm -2 ) and sulfur content (80 wt %) demonstrate enhanced electrochemical utilization with the highest areal, volumetric, and gravimetric capacities simultaneously.

25 ENERGY STORAGE↗

DOE OSTI2015

Ternary metal fluorides as high-energy cathodes with low cycling hysteresis

In this study, transition metal fluorides are an appealing alternative to conventional intercalation compounds for use as cathodes in next-generation lithium batteries due to their extremely high capacity (3–4 times greater than the current state-of-the-art). However, issues related to reversibility, energy efficiency and kinetics prevent their practical application. Here we report on the synthesis, structural and electrochemical properties of ternary metal fluorides (M 1 y M 2 1-y F x : M 1 , M 2 = Fe, Cu), which may overcome these issues. By substituting Cu into the Fe lattice, forming the solid–solution Cu y Fe 1-y F 2 , reversible Cu and Fe redox reactions are achieved with surprisingly small hysteresis (<150 mV). This finding indicates that cation substitution may provide a new avenue for tailoring key electrochemical properties of conversion electrodes. In conclusion, although the reversible capacity of Cu conversion fades rapidly, likely due to Cu + dissolution, the low hysteresis and high energy suggest that a Cu-based fluoride cathode remains an intriguing candidate for rechargeable lithium batteries.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Fe-single-atom catalyst nanocages linked by bacterial cellulose-derived carbon nanofiber aerogel for Li-S batteries

Li-S battery (LSB) is promising for achieving high capacity. Still, its development is hindered by the complex redox process with sluggish kinetics and particularly the resulting lithium polysulfides (LiPS) shuttle effects. Single-atom catalysts (SACs), with their maximized atom utilization, could effectively chemisorb soluble LiPSs and expedite the sulfide conversion reaction kinetics. Here we report incorporating Fe single metal atom catalyst (Fe-SAC) in the sulfur cathode design and its electrocatalytic effects. Fe-doped ZIF-8 nanocages were introduced into a cheap biomass bacteria cellulose. A pyrolysis process converted them into an aerogel structure with Fe-SAC-functionalized N-doped carbon nanocages linked by a carbon nanofiber network (FeSA-NC@CBC), which was applied as a scaffold to fabricate freestanding and binder-free sulfur cathodes. He we conducted electrochemical measurements to reveal Fe-SAC functions including lowering energy barriers for S 8 reduction to liquid-phase LiPSs and further to solid-phase Li 2 S 2 /Li 2 S and accelerating Li 2 S 2 /Li 2 S nucleation and deposition, as corroborated by our theoretical calculation results. Benefiting from the synergistic effects of highly active Fe-SAC and three-dimensional conductive network, the sulfide reaction kinetics is improved, which can diminish LiPS shuttle effects and therefore improve LBS rate performance and cycling stability. Accordingly, the fabricated FeSA-NC@CBC composite cathode delivers an excellent rate capability at 2C with a reversible capacity of 840 mAh/g and a long-term cyclic stability of 800 mAh/g at 1C after 500 cycles.

25 ENERGY STORAGE↗

DOE OSTI2025

Catalytic Promotion of Transition-Metal-Doped Graphene Cathodes in Li-CO 2 Batteries

The Li-CO 2 battery is a promising energy storage system with impressive theoretical specific energy and discharge capacity. Graphene-based single-atom catalysts (SACs) provide high surface area and long-term electrochemical reactivity and stability, making SACs among the most promising cathode catalysts for these batteries. However, current Li-CO 2 systems have high reaction barriers, slowing the reaction and greatly increasing the overpotential. Improvement of the discharge/charge energetics requires atomic-level innovations in cathode design, such as alterations to the catalyst chemical structure. In this paper, we propose enhancing the SAC by using a Ti metal center, which is found to deliver the highest electrochemical Li + CO 2 activity among 3d transition metal candidates. Furthermore, we propose cathode surface coating with ionic liquids, since these environments promote the formation of reaction intermediates in the electrochemical conversion process. Here, our work provides insights to optimize electrode design for high-performance Li-CO 2 batteries, which can open new avenues to recycle greenhouse gases and achieve enhanced renewable energy storage.

25 ENERGY STORAGE↗

DOE OSTI2017

Rb based alkali antimonide high quantum efficiency photocathodes for bright electron beam sources and photon detection applications

In this paper, high quantum efficiency alkali antimonide photocathodes have been grown over both stainless steel and glass substrates using sequential evaporation of Sb, K, Rb, and Cs. Quantum efficiencies well above 25% have been measured at 400 nm. Finally, a bi-alkali Rb-K-Sb photocathode grown on a stainless steel substrate has been installed in a high voltage DC gun at Cornell University and the intrinsic electron beam emittance was measured at different photon energies.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2020

Development of Low Cost, Robust and Durable Cathode Materials to Support Solid Oxide Fuel Cell Commercialization (Final Technical Report)

The project is aimed at addressing critical issues related to chromia-poisoning in the cathode of solid oxide fuel cells. A technical hurdle to the commercialization of solid oxide fuel cells is that chromia sources from the metallic interconnect and the balance of plant (BoP) components will cause chromia-poisoning to the cathode performance. This presents a significant challenge since it is very difficult to eliminate chromia sources in the cathode environment. One aspect of the current project is to evaluate whether SFM (Sr 2 Fe 1.5 Mo 0.5 O 6-δ ) that we have recently developed as redox-stable mixed conducting oxide possesses tolerance to chromia-poisoning. The second focus of this project is to evaluate coating on the cathode materials to mitigate chromia poisoning effect. Both thermodynamic evaluation and experimental approaches have been applied to enhance the knowledge base and fundamental understanding of chromia-tolerance of cathode for solid oxide fuel cells. low cost, robust and durable cathode material to support SOFC commercialization.

30 DIRECT ENERGY CONVERSION↗

DOE OSTI2022

Anode‐Free Lithium–Sulfur Cells Enabled by Rationally Tuning Lithium Polysulfide Molecules

Abstract The two major barriers of practical lithium–sulfur batteries are the poor reversibility of lithium‐metal anode and sluggish kinetics of sulfur cathode. Here, we report a simple yet cogent, molecular tailoring approach for lithium polysulfides, enabling a synergistic enhancement of anode reversibility and cathode kinetics. We show that SnI 4 coordinates with lithium polysulfides to form soluble complexes, resulting in a Li 2 SnS 3 ‐rich anode interphase layer. As Li 2 SnS 3 is stable against parasitic reactions and has a lower ionic resistance over cycling, the Li plating/stripping efficiency is greatly improved. In addition, the formation of soluble complexes between SnI 4 and lithium polysulfides play a non‐negligible role in suppressing the clustering behavior of lithium polysulfide molecules, resulting in a significant enhancement in sulfur conversion kinetics under lean electrolyte conditions. The synergistic improvement is validated in anode‐free, lean‐electrolyte pouch cells with a Li 2 S cathode that displays capacity retention of 78 % after 100 cycles.

Ren, Yuxun↗

DOE OSTI2022

Hydrogen Crossover Flux through Two-Dimensional Nanomaterials

Energy storage and conversion devices require an ion-exchange membrane with high transmission of charge-balancing ions and separation of anode and cathode electrolytes/gases. This ensures optimum device performance. Most conventional membranes suffer huge cross-permeation resulting in low energy efficiency and material degradation. This work investigated hydrogen permeability and proton transmission through membrane electrode assemblies (MEAs) containing a monolayer of hexagonal boron nitride and single-layer and bi-layer graphene in a gas-phase small-scale cell and a liquid cell. Here we found that the hydrogen crossover flux through MEAs with 2D materials was inhibited by at least a factor of 5 compared to the one without. Single-layer graphene and boron nitride enabled high proton transmission, but bi-layer graphene inhibited proton conduction. Defect visualization of 2D materials revealed few atomic-scale defects in graphene. These findings suggest that a monolayer of 2D material may provide good selectivity for energy conversion and storage devices by blocking species crossover while allowing high proton transmission.

2D materials↗

DOE OSTI2019

Direct observation of MgO formation at cathode electrolyte interface of a spinel MgCo 2 O 4 cathode upon electrochemical Mg removal and insertion

Identifying a Mg 2+ insertion mechanism into Mg cathode is one crucial challenge of designing Mg batteries that own comparable specific energy to the lithium ion systems. Spinel Mg cathodes are attractive candidates mainly attributed to its high intercalation voltage and theoretical capacity, however, electrochemically removing Mg from its solid structure with identified capacity dedicated to actual reversible Mg intercalation introduce complications. Work presented here applies Scanning/Transmission Electron Microscopy with Energy Loss Spectroscopy and diffraction method to investigate the cathode electrolyte interface for a spinel MgCo 2 O 4 material electrochemically cycled in the presence of a non-aqueous, low water content Mg electrolyte. Findings at an atomic scale suggest a complete de-magnesiation is occurring for thin MgCo 2 O 4 particles upon electrochemical charging, but a vast majority of MgCo 2 O 4 shows formation of an amorphous MgO layer with a thickness of similar to ~10 nm at the cathode electrolyte interface. The amorphous MgO layer is directly jointed with the crystalline MgCo 2 O 4 at the outer edge of the cathode. Formation of MgO at the cathode electrolyte interface is believed to be the detrimental factor preventing further electrochemical cell cycling of MgCo 2 O 4 . A possible reaction pathway of intercalation-initiated surface conversion is proposed to explain reversible Mg insertion with MgCo 2 O 4 .

25 ENERGY STORAGE↗

DOE OSTI2020

Novel structured Sm 0.5 Sr 0.5 CoO 3-δ cathode for intermediate and low temperature solid oxide fuel cells

The performance of solid oxide fuel cell (SOFC) can be significantly enhanced using nanostructured cathode obtained by infiltration/impregnation method. However, this method has been limited due to multi-step preparation process and instability of the obtained nanoscale catalyst under long-term operation. We report here a simple, cost-effective and reproducible approach to fabricate nanostructured Sm 0.5 Sr 0.5 CoO 3-δ (SSC) cathode with enhanced performance and stability. The SSC powders were prepared by a freeze-drying method through a combustion route using Pluronic F-127 as the template. The SSC freeze-drying powders have unique morphology and a significant phase change at 750 °C. The oxygen non-stoichiometry (δ) of the SSC powders is 0.18 at room temperature, while the δ values are 0.66, 0.75 and 0.90 at 600 °C, 700 °C and 800 °C, respectively. The novel structured SSC cathode was prepared by screen-printing and one-step sintering process using the freeze-drying SSC powders. Maximum cell power densities of 0.83 and 1.13 W cm -2 are achieved at 550 °C and 600 °C, respectively for single cells with the novel structured SSC cathode. Moreover, single cells show excellent stability at 600 °C under a current density of 600 mA cm -2 over 250 h. This work expands opportunities to exploit nanotechnology in a wide range of intermediate and low temperature energy conversion devices.

25 ENERGY STORAGE↗

DOE OSTI2024

Unleashing the Potential of Fast Charging Batteries: Leveraging Anion Redox Chemistry in Ni- and Co-Free Cathodes

Designing Li-ion battery cathodes free from critical raw materials such as Co and Ni has a huge technological and societal impact. Though anion redox-based Li-rich oxide cathodes allow designing Co and Ni free cathode compositions, the Li-rich oxides witnessed voltage fade, voltage hysteresis, and irreversible oxygen release despite their high capacity. Conversely, anion redox through highly covalent chalcogenides (S/Se) is emerging due to the improved covalency between metal d and ligand p bands. Here, we investigate the tuning of multi-chalcogen (S/Se) p-band and redox-active metal d-band in a model Li-rich chalcogen composition Li 1.13 Ti 0.57 Fe 0.3 S 2-y Se y (y = 0 - 1) through in-depth electrochemical, X-ray spectroscopy, and DFT-based electronic structure investigations. Introducing the appropriate amount of Se p band character in anion redox sulfides increases interlayer distance and metal - ligand covalency without modifying the original crystal structure, promoting significant electrochemical reversibility through mixed anionic (Se 2- /Se n- , S 2- /S n- , wherein n<2) and cationic (Fe 2+ /Fe 3+ ) redox reactions. Here we show the detailed Fe, S, and Se redox contributions during Li insertion/extraction through X-ray Absorption (XAS) and Hard X-ray Photoemission Spectroscopy (HAXPES) measurements. The orbital tuning approach improves rate capability for more than 10 C charge-discharge rate, exhibiting more than 50% of its original capacity obtained at C/20 rate. The buffer cation in the lattice (Ti 4+ ) remains electrochemically inactive even after significant Se p-band introduction in the sulfide framework. Overall, this work takes advantage of multi-anion redox chemistry to uncover practically demanding fast charging-discharging characteristics in intercalation cathodes. The obtained knowledge of this design can be extended to other oxide and chalcogen cathodes for high performance Li-ion batteries.

25 ENERGY STORAGE↗

DOE OSTI2018

Beyond Insertion for Na‐Ion Batteries: Nanostructured Alloying and Conversion Anode Materials

Abstract Sodium‐ion technology has the potential to become the next generation of low cost and environmentally friendly electrochemical energy storage system for grid‐level applications. The low cost and abundant raw materials employed in sodium cells have driven the recent increasing interest in sodium‐ion batteries (SIBs), which appear especially appealing, since manufacturers can use the already existing production technology of lithium‐ion batteries. However, SIBs are still an early stage technology, which requires several issues affecting cell performance to be addressed. Despite the accelerated development of cathode materials, anode materials still require further investigation and optimization to reach high energy density performance. In the pursuit of high capacity anode materials, several alloying‐, conversion‐, and combined conversion–alloying‐based electrodes have been investigated. This review offers a comprehensive overview on the recent progresses toward the realization of “beyond‐insertion” anode materials. The role of nanostructuration with the associated advantages and disadvantages is presented for each class of compounds, combined with the main strategies adopted to improve the electrochemical behavior. Finally, an overview of the challenges and perspectives associated with the development of the next generation of anode materials is presented with a particular focus on the role of the electrolyte solutions and solid/electrolyte interphase.

Zhang, Huang↗

DOE OSTI2016

LiNi 0.8 Co 0.2 O 2 -based high power lithium-ion battery positive electrodes analyzed by x-ray photoelectron spectroscopy: 1. Fresh electrode

High-power lithium-ion batteries are rapidly replacing the nickel metal hydride batteries currently used for energy storage in hybrid electric vehicles. Widespread commercialization of these batteries for vehicular applications is, however, limited by calendar-life performance, thermal abuse characteristics, and cost. The Advanced Technology Development Program was established by the U.S. Department of Energy to address these limitations. An important objective of this program was the development and application of diagnostic tools that provide unique ways to investigate the phenomena that limit lithium-ion cell life, performance, and safety characteristics. This report introduces a set of six Surface Science Spectra xray photoelectron spectroscopy (XPS) comparison records of data collected from positive electrodes (cathode) harvested from cylindrically wound, 18650-type, 1 A h capacity cells. The cathodes included in this study are (1) fresh, (2) following three formation cycles, (3) following calendar-life test for 12 weeks at 40 C, 60% state-of-charge (SOC), (4) following calendar-life test for 8 weeks at 50 C, 60% SOC, (5) following calendar-life test for 8 weeks at 60 C, 60% SOC, and (6) following calendar-life test for 2 weeks at 70 C, 60% SOC.

energy conversion and storage↗

DOE OSTI2016

LiNi 0.8 Co 0.2 O 2 -based high power lithium-ion battery positive electrodes analyzed by x-ray photoelectron spectroscopy: 2. Following 3 formation cycles

energy conversion and storage↗

DOE OSTI2016

LiNi 0.8 Co 0.2 O 2 -based high power lithium-ion battery positive electrodes analyzed by x-ray photoelectron spectroscopy: 3. Following calendar-life test for 12 weeks at 40 °C, 60% state-of-charge (3.747 V)

energy conversion and storage↗