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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 1,063 records · Page 59
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Analysis of an all-solid state nanobattery using molecular dynamics simulations under an external electric field

Present Li-ion battery (LIB) technology requires strong improvements in performance, energy capacity, charging-time, and cost to expand their application to e-mobility and grid storage. Li-metal is one of the most promising materials to replace commercial anodes such as graphite because of its 10 times higher specific capacity. However, Li-metal has high reactivity with commercial liquid electrolytes; thus, new solid materials are proposed to replace liquid electrolytes when Li-metal anodes are used. We present a theoretical analysis of the charging process in a full nanobattery, containing a LiCoO 2 cathode, a Li 7 P2S 8 I solid-state electrolyte (SSE), a Li-metal anode as well as Al and Cu collectors for the cathode and anode, respectively. In addition, we added a Li 3 P/Li 2 S film as a solid electrolyte interphase (SEI) layer between the Li-anode and SSE. Thus, we focus this study on the SEI and SSE. We simulated the charging of the nanobattery with an external voltage by applying an electric field. We estimated temperature profiles within the nanobattery and analyzed Li-ion transport through the SSE and SEI. Here, we observed a slight temperature rise at the SEI due to reactions forming $PS_{3}^{–}$ and $P_{2}S_{7}^{4}$$^{–}$ fragments at the interfaces; however, this temperature profile changes due to the charging current under the presence of the external electric field ε = 0.75 V Å –1 . Without the external field, the calculated open-circuit voltage (OCV) was 3.86 V for the battery, which is within the range of values of commercial cobalt-based LIBs. This voltage implies a spontaneous fall of available Li-ions from the anode to the cathode (during discharge). The charge of this nanobattery requires overcoming the OCV plus an additional voltage that determines the charging current. Thus, we applied an external potential able to neutralize the OCV, plus an additional 1.6 V to induce the transport of Li + from the cathode up to the anode. Several interesting details about Li + transport paths through the SSE and SEI are discussed.

25 ENERGY STORAGE↗
DOE OSTI2019

Materials informatics: From the atomic-level to the continuum

We report that in recent years materials informatics, which is the application of data science to problems in materials science and engineering, has emerged as a powerful tool for materials discovery and design. This relatively new field is already having a significant impact on the interpretation of data for a variety of materials systems, including those used in thermoelectrics, ferroelectrics, battery anodes and cathodes, hydrogen storage materials, polymer dielectrics, etc. Its practitioners employ the methods of multivariate statistics and machine learning in conjunction with standard computational tools (e.g., density-functional theory) to, for example, visualize and dimensionally reduce large data sets, identify patterns in hyperspectral data, parse microstructural images of polycrystals, characterize vortex structures in ferroelectrics, design batteries and, in general, establish correlations to extract important physics and infer structure-property-processing relationships. In this Overview, we critically examine the role of informatics in several important materials subfields, highlighting significant contributions to date and identifying known shortcomings. We specifically focus attention on the difference between the correlative approach of classical data science and the causative approach of physical sciences. From this perspective, we also outline some potential opportunities and challenges for informatics in the materials realm in this era of big data.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Rice husks as a sustainable source of nanostructured silicon for high performance Li-ion battery anodes

The recovery of useful materials from earth-abundant substances is of strategic importance for industrial processes. Despite the fact that Si is the second most abundant element in the Earth’s crust, processes to form Si nanomaterials is usually complex, costly and energy-intensive. Here we show that pure Si nanoparticles (SiNPs) can be derived directly from rice husks (RHs), an abundant agricultural byproduct produced at a rate of 1.2 3 108 tons/year, with a conversion yield as high as 5% by mass. And owing to their small size (10– 40 nm) and porous nature, these recovered SiNPs exhibits high performance as Li-ion battery anodes, with high reversible capacity (2,790 mA h g21 , seven times greater than graphite anodes) and long cycle life (86% capacity retention over 300 cycles). Using RHs as the raw material source, overall energy-efficient, green, and large scale synthesis of low-cost and functional Si nanomaterials is possible.

MATERIALS CHEMISTRY↗
DOE OSTI2017

Tunnel-structured K x TiO 2 nanorods by in situ carbothermal reduction as a long cycle and high rate anode for sodium-ion batteries

Here, the low electronic conductivity and the sluggish sodium-ion diffusion in the compact crystal structure of Ti-based anodes seriously restrict their development in sodium-ion batteries. In this study, a new hollandite K x TiO 2 with large (2 × 2) tunnels is synthesized by a facile carbothermal reduction method, and its sodium storage performance is investigated. X-ray diffraction (XRD) and transmission electron microscopy (TEM) analyses illustrate the formation mechanism of the hollandite K x TiO 2 upon the carbothermal reduction process. Compared to the traditional layered or small (1 × 1) tunnel-type Ti-based materials, the hollandite K x TiO 2 with large (2 × 2) tunnels may accommodate more sodium ions and facilitate the Na + diffusion in the structure; thus, it is expected to get a large capacity and realize high rate capability. The synthesized K x TiO 2 with large (2 × 2) tunnels shows a stable reversible capacity of 131 mAh g –1 (nearly 3 times of (1 × 1) tunnel-structured Na 2 Ti 6 O 13 ) and superior cycling stability with no obvious capacity decay even after 1000 cycles, which is significantly better than the traditional layered Na 2 Ti 3 O 7 (only 40% of capacity retention in 20 cycles). Moreover, the carbothermal process can naturally introduce oxygen vacancy and low-valent titanium as well as the surface carbon coating layer to the structure, which would greatly enhance the electronic conductivity of K x TiO 2 and thus endow this material high rate capability. With a good rate capability and long cyclability, this hollandite K x TiO 2 can serve as a new promising anode material for room-temperature long-life sodium-ion batteries for large-scale energy storage systems, and the carbothermal reduction method is believed to be an effective and facile way to develop novel Ti-based anodes with simultaneous carbon coating and Ti(III) self-doping.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2022

Mechanical and tribological properties of anodic Al coatings as a function of anodizing conditions

Enhanced wear and corrosion resistance properties are vital for numerous functional and decorative applications. Anodizing is a process frequently used to generate stable oxide coatings on metal surfaces, including aluminium (Al). In this work, we present an evaluation of process variables for optimized anodized coating properties using existing methods and as a baseline for novel coating development. A representative relatively pure Al alloy was chosen as a model system with a goal of finding conditions to achieve high wear coatings with retained ductility. AA5052 alloy coupons were anodized in two different electrolytes (sulfuric and phosphoric acid) to study the effects of anodizing conditions on the mechanical and tribological properties of the anodic coatings. Porosity was evaluated with microscopy, coating hardness was determined via nanoindentation, and tribological properties were characterized using a pin-on-disk tribometer. These measurements were correlated and a loading evaluation was performed to assess the optimum nanoindentation parameters for the use of representative coupons without the need for special processing prior to anodizing. The porosity and coating thickness were found to depend on the anodizing time and the type of electrolyte. Thicker and harder anodic coatings were generated in sulfuric acid compared to phosphoric acid. Porosity studies of the anodic coatings generated in phosphoric acid revealed that coating porosity decreased as the anodizing time increased. Both electrolytes generated anodic coatings with improved tribological properties (friction coefficient and dimensional wear rate), and an optimum processing time was identified for best wear properties.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Inorganic Gel-Derived Metallic Frameworks Enabling High-Performance Silicon Anodes

Metallic matrix materials have emerged as an ideal platform to hybridize with next-generation electrode materials such as silicon for practical applications in Li-ion batteries. However, these metallic species commonly exist in the form of isolated particles, failing to provide enough free space for silicon volume changes as well as continuous charge transport pathways. Herein, three-dimensional (3D) metallic frameworks with interconnected pore channels and conductive skeletons, have been synthesized from inorganic gel precursors as buffering/conducting matrices to boost lithium storage performance of silicon anodes. As a proof-of-concept demonstration, commercial Si particles are in situ immobilized within the Sn–Ni alloy framework via a facile gel-reduction route, and the rearrangement of Si particles during cycling increases the dispersity of Si in the Sn–Ni framework as well as their synergic effects toward lithium storage. Furthermore, the Si@Sn–Ni all-metallic framework manifests high structural integrity, 3D Li + /e – mixed conduction pathway, and synergic effects of interfacial bonding and concurrent reaction dynamics between active Si and Sn, enabling long-term cycle life (1205 mA h g –1 after 100 cycles at 0.5 A g –1 ) and superior rate capability (653 mA h g –1 at 10 A g –1 ).

25 ENERGY STORAGE↗
DOE OSTI2015

Li-air batteries having ether-based electrolytes

A lithium-air battery includes a cathode including a porous active carbon material, a separator, an anode including lithium, and an electrolyte including a lithium salt and polyalkylene glycol ether, where the porous active carbon material is free of a metal-based catalyst.

25 ENERGY STORAGE↗
DOE OSTI2016

Lithium air batteries having ether-based electrolytes

A lithium-air battery includes a cathode including a porous active carbon material, a separator, an anode including lithium, and an electrolyte including a lithium salt and polyalkylene glycol ether, where the porous active carbon material is free of a metal-based catalyst.

25 ENERGY STORAGE↗
DOE OSTI2022

Development and Applications of an eReaxFF Force Field for Graphitic Anodes of Lithium-Ion Batteries

Graphene is one of the most promising materials for lithium-ion battery anodes due to its superior electronic conductivity, high surface area for lithium intercalation, fast ionic diffusivity and enhanced specific capacity. A reliable description of many battery processes requires an explicit description of electrochemical interactions involving electrons. A detailed atomistic modeling of electronic conduction and non-zero voltage simulations of graphitic materials require the inclusion of an explicit electronic degree of freedom. To enable large length- and time-scale simulations of electron conduction in graphitic anodes, we developed an eReaxFF force field concept describing graphitic materials with an explicit electron. The newly developed force field, verified against quantum chemistry-based data describing, amongst others, electron affinities and equation of states, reproduces the qualitative behavior of electron conductivity in pristine and imperfect graphitic materials at different applied temperatures and voltages. In addition, excess electron localization near a defect site estimated from eReaxFF simulations agree quite well with the corresponding density functional theory calculations. Here, our eReaxFF simulations show the initiation of lithium-metal-plating driven by electron transfer from the graphene surface to the exposed lithium ions demonstrating the method’s potential for studying lithium-graphene interactions with explicit electrons and explain many unresolved electrode and electrode-electrolyte interface processes.

25 ENERGY STORAGE↗
DOE OSTI2023

Effect of Initial Structure on Performance of High-Entropy Oxide Anodes for Li-Ion Batteries

Two different high-entropy oxide materials were synthesized and studied as Li-ion battery anodes. The two materials have the same active metal constituents but different inactive elements which result in different initial crystalline structures: rock salt for (MgFeCoNiZn)O and spinel for (TiFeCoNiZn)3O4. Local structural studies of the metal elements in these two materials over extended electrochemical cycling reveal that the redox processes responsible for the electrode capacity are independent of the initial crystallographic structure and that the capacity is solely dependent on the initial random distribution of the metal atoms and the amount of active metals in the starting material.

25 ENERGY STORAGE↗
DOE OSTI2024

High Throughput Source-less Plasma Deposition of Structured Silicon Anodes for Lithium-Ion Batteries

Amprius developed a manufacturing solution for silicon nanowire anode that relies on an inexpensive, high throughput, and high gas precursor utilization plasma deposition method that uses the anode foils as electrodes for plasma generation. The capacitively couple plasma (CCP) method is used in semiconductor and photovoltaic industry and Amprius modified existing high throughput equipment to use anode foils and to deposit amorphous silicon. The equipment was installed ahead of the program at Amprius site. The rest of the tasks included foil handling and process development. The equipment passed site acceptance tests (SAT) and the process parameter mapping was completed, indicating that the target process window limits produce output materials at the rate and with yield and specifications that meet the manufacturing target criteria. Amprius has hired supporting personnel to optimize processes and run the equipment. A parallel task verified the baseline performance of the silicon anode material, to be used as reference for the new manufacturing method.

25 ENERGY STORAGE↗
DOE OSTI2019

Optimizing the TiO{sub 2} Content to Obtain the Highest Corrosion Resistance in Ir-Ru-Ta-Based Mixed Metal Oxide Coating in Oxygen Evolution Reaction Application

In this article, the role of TiO{sub 2} on deactivation and corrosion mechanism of a MMO coating was assessed in 1 M Na{sub 2}SO{sub 4} solution. The Ti/40IrO{sub 2} + 30RuO{sub 2} + (30 − x)Ta{sub 2}O{sub 5} + (x)TiO{sub 2} anodes were prepared by thermal decomposition method. Surface morphology and microstructure of the coatings were characterized by scanning electron microscopy, energy-dispersive spectroscopy and grazing incidence x-ray diffraction analysis. The electrochemical properties and corrosion behavior of these coatings were performed by accelerated lifetime test, investigation of active surface area (q*) and electrochemical impedance spectroscopy. The results showed that the uniform dissolution of the active surface layers was the main reason behind the anode deactivation. Furthermore, addition of titanium oxide up to 15% to the above-mentioned composition improved the performance of the anode and increased its working life up to 200 h.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Parametric analysis of anodic degradation mechanisms for fast charging lithium batteries with graphite anode

In this work, we report the impact of the temperature-driven synergistically-coupled anodic degradation mechanisms on the electrochemical performance of lithium batteries with graphite anode over multiple cycles. Temperature dependence of electrochemical reactions and damage mechanisms, such as solid electrolyte interface (SEI) growth, lithium plating/stripping, dead lithium storage/dissolution, and film cracking are incorporated into the degradation model. Results of a parametric analysis are presented, evaluating the effects of charging rates (1–6 C), operating temperatures (-15 – 45°C) and electrode design parameters, on the relative performance fade in the lithium-ion battery. Thermo-electrochemical process maps are developed to provide insights into the relationship between electrode performance and failure mechanisms. The simulation results predict a severe capacity loss due to lithium plating at low temperatures, which is further aggravated at high charging rates. A common strategy for mitigating lithium plating, through charging at high temperatures, also results in rapid capacity loss due to accelerated SEI formation. Simulation results are used to identify the combination of operating conditions and electrode design parameters that improve the electrochemical performance of the battery. These results demonstrate an opportunity to design safe and high-performance lithium-ion batteries, guided by anodic degradation models.

Battery design↗
DOE OSTI2015

Inward Lithium-Ion Breathing of Hierarchically Porous Silicon Anodes

Silicon has been identified as one of the most promising candidates as anode for high performance lithium-ion batteries. The key challenge for Si anodes is the large volume change induced chemomechanical fracture and subsequent rapid capacity fading upon cyclic charge and discharge. Improving capacity retention thus critically relies on smart accommodation of the volume changes through nanoscale structural design. In this work, we report a novel fabrication method for hierarchically porous Si nanospheres (hp-SiNSs), which consist of a porous shell and a hollow core. Upon charge/discharge cycling, the hp-SiNSs accommodate the volume change through reversible inward expansion/contraction with negligible particle-level outward expansion. Our mechanics analysis revealed that such a unique volume-change accommodation mechanism is enabled by the much stiffer modulus of the lithiated layer than the unlithiated porous layer and the low flow stress of the porous structure. Such inward expansion shields the hp-SiNSs from fracture, opposite to the outward expansion in solid Si during lithiation. Lithium ion battery assembled with this new nanoporous material exhibits high capacity, high power, long cycle life and high coulombic efficiency, which is superior to the current commercial Si-based anode materials. We find the low cost synthesis approach reported here provides a new avenue for the rational design of hierarchically porous structures with unique materials properties.

25 ENERGY STORAGE↗
DOE OSTI2013

Structural transformation of macroporous silicon anodes as a result of cyclic lithiation processes

Anodes based on a regular lattice of macroporous silicon with different periods, sizes, and shapes of pore cross sections are studied. The discharge capacity and its degradation during cycling (embedding and extraction of lithium) are examined. Scanning electron microscopy is used to analyze changes in the electrode structure upon the lithiation/delithiation of Si and to evaluate the elemental composition of the porous material. An ex situ morphological analysis of the electrodes demonstrates that, on the whole, the porous structure is preserved upon cycling and the thickness of silicon walls increases. The degree of Si-wall destruction depends on their initial thickness. Estimates show that the electrolyte reduction process mainly occurs according to the two-electron mechanism, with inorganic salts of lithium formed as a result.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Graphene oxide supported tin dioxide: synthetic approaches and electrochemical characterization as anodes for lithium- and sodium-ion batteries

The review addresses synthetic approaches to composite materials based on graphene oxide and nano tin dioxide and their electrochemical properties as anodes for lithium- and sodiumion batteries. The introduction of a carbon matrix into the composite material improves the electrochemical characteristics of the anodes. In most methods, the synthesis of graphene oxide–tin dioxide composites is based on the use of tin(II,IV) chlorides as the starting compounds, and the most efficient electrode materials were obtained by the hydrothermal or solvothermal routes. Thermal processing is much more economic than the gas phase deposition protocols but requires heating of a large volume of dilute tin oxide dispersions in an autoclave. Mechanochemistry (ball milling) is also economically unfavorable for the synthesis of composite materials. In addition, large volumes of acidic wastes that should be neutralized and safely discarded are formed when tin chlorides are used. An alternative environmentally friendly technique based on the use of aqueous peroxide solutions can be applied for the production of efficient anode materials based on graphene oxide and tin dioxide. This process does not involve acidic wastes, uses hydrogen peroxide and ethanol as reagents, and accomplishes film deposition (coating) at room temperature. Final thermal treatment is required only for the active material, which minimizes energy expenses and equipment costs.

25 ENERGY STORAGE↗
DOE OSTI2020

Regulating electrodeposition morphology of lithium: towards commercially relevant secondary Li metal batteries

Lithium, the lightest and most electronegative metallic element, has long been considered the ultimate choice as a battery anode for mobile, as well as in some stationary applications. The high electronegativity of Li is, however, a double-edged sword—it facilitates a large operating voltage when paired with essentially any cathode, promising a high cell-level energy density. It is also synonymous with a high chemical reactivity and low reduction potential. The interfaces a Li metal anode forms with any other material (liquid or solid) in an electrochemical cell are therefore always mediated by one or more products of its chemical or electrochemical reactions with that material. The physical, crystallographic, mechanical, electrochemical, and transport properties of the resultant new material phases (interphases) regulate all interfacial processes at a Li metal anode, including electrodeposition during battery recharge. This Review takes recent efforts aimed at manipulating the structure, composition, and physical properties of the solid electrolyte interphase (SEI) formed on an Li anode as a point of departure to discuss the structural, electrokinetic, and electrochemical requirements for achieving high anode reversibility. An important conclusion is that while recent reports showing significant advances in the achievement of highly reversible Li anodes, e.g. as measured by the coulombic efficiency (CE), raise prospects for as significant progress towards commercially relevant Li metal batteries, the plateauing of achievable CE values to around 99 ± 0.5% apparent from a comprehensive analysis of the literature is problematic because CE values of at least 99.7%, and preferably >99.9% are required for Li metal cells to live up to the potential for higher energy density batteries offered by the Li metal anode. On this basis, we discuss promising approaches for creating purpose-built interphases on Li, as well as for fabricating advanced Li electrode architectures for regulating Li electrodeposition morphology and crystallinity. Considering the large number of physical and chemical factors involved in achieving fine control of Li electrodeposition, we believe that achievement of the remaining ~0.5% in anode reversibility will require fresh approaches, perhaps borrowed from other fields. We offer perspectives on both current and new strategies for achieving such Li anodes with the specific aim of engaging established contributors and newcomers to the field in the search for scalable solutions.

25 ENERGY STORAGE↗