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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 505 records · Page 28
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Water-Processable P2-Na 0.67 Ni 0.22 Cu 0.11 Mn 0.56 Ti 0.11 O 2 Cathode Material for Sodium Ion Batteries

Sodium ion batteries offer a low-cost, sustainable, and environment-friendly solution to large-scale electrochemical energy storage systems. Layered oxides represent a family of promising cathode materials with a potential to improve the energy and power densities while reducing the material cost of sodium ion batteries. However, due to the chemical and structural instability of layered oxides in an aqueous solution, the current battery electrode manufacturing requires expensive and hazardous organic solvents, which impedes the full benefit of the low-cost, sustainable, and eco-friendly advantages. We need an effective technology that empowers a cathode with water processable properties. In this study, we set a representative example, P2-Na0.67Ni0.22Cu0.11Mn0.56Ti0.11O2, to explore its performance under water-processing conditions. This material achieves a discharge capacity of 180 mAh/g and a discharge energy of 544 Wh/kg at 22 ?C. The aging experiments indicate its superior stability against water, having negligible bulk 2 structural or chemical changes. The surface sensitive soft X-ray absorption spectroscopy shows that the P2-Na0.67Ni0.22Cu0.11Mn0.56Ti0.11O2 has stable surface chemistry in the aqueous solution. Moreover, the cells with water-processed cathodes delivered stable cycling performance with minor voltage decay, originating from the decreased cell impedance. Therefore, the present study sets a refined example to establish a low-cost, sustainable, and eco-friendly solution by developing water-processable electrode materials for sodium ion batteries.

25 ENERGY STORAGE↗
DOE OSTI2020

Integrated Dynamic Facade Control with an Agent-based Architecture for Commercial Buildings

Dynamic façades have significant technical potential to minimize heating, cooling, and lighting energy use and peak electric demand in the perimeter zone of commercial buildings, but the performance of these systems is reliant on being able to balance complex trade-offs between solar control, daylight admission, comfort, and view over the life of the installation. As the context for controllable energy-efficiency technologies grows more complex with the increased use of intermittent renewable energy resources on the grid, it has become increasingly important to look ahead towards more advanced approaches to integrated systems control in order to achieve optimum life-cycle performance at a lower cost. This study examines the feasibility of a model predictive control system for low-cost autonomous dynamic façades. A system architecture designed around lightweight, simple agents is proposed. The architecture accommodates whole building and grid level demands through its modular, hierarchical approach. Automatically-generated models for computing window heat gains, daylight illuminance, and discomfort glare are described. The open source Modelica and JModelica software tools were used to determine the optimum state of control given inputs of window heat gains and lighting loads for a 24-hour optimization horizon. Penalty functions for glare and view/ daylight quality were implemented as constraints. The control system was tested on a low-power controller (1.4 GHz single core with 2 GB of RAM) to evaluate feasibility. The target platform is a low-cost ($35/unit) embedded controller with 1.2 GHz dual-core cpu and 1 GB of RAM. Configuration and commissioning of the curtainwall unit was designed to be largely plug and play with minimal inputs required by the manufacturer through a web-based user interface. An example application was used to demonstrate optimal control of a three-zone electrochromic window for a south-facing zone. The overall approach was deemed to be promising. Further engineering is required to enable scalable, turnkey solutions.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2019

Whole core analysis of the single-fluid double-zone thorium molten salt reactor (SD-TMSR)

The SD-TMSR (2,250 MW th ) is a Single-fluid Double-zone Thorium-based Molten Salt Reactor. The active core of the SD-TMSR is divided into the inner zone (486 fuel tubes) and the outer zone (522 fuel tubes) to improve the Th-U3 breeding performance. This work adopted the SERPENT-2 Monte Carlo code to analyze the whole core model of the SD-TMSR. Built-in SERPENT-2 capabilities simulated online reprocessing and refueling and calculated the multiplication factor and Breeding Ratio (BR). We found that the molten salt Temperature Coefficient of Reactivity ( α T ) was negative for initial and equilibrium states. This study investigated the variation of the multiplication factor, BR, and build-up of important nuclides in the core as a function of burnup. Under online reprocessing and refueling, we studied the variation of the reactivity during 60 years of reactor operation. Additionally, the neutron spectrum shift during the reactor operation was calculated. Finally, these simulations determined the appropriate 232 Th and 233 U feed rates for maintaining criticality and enabled analysis of the overall SD-TMSR fuel cycle performance.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2018

Design and dynamic modeling of printed circuit heat exchangers for supercritical carbon dioxide Brayton power cycles

Due to the unique geometries and hydraulics of printed circuit heat exchangers and rapidly changing properties of supercritical carbon dioxide, the effective design and rating of printed circuit heat exchangers is an essential requirement for their use in supercritical carbon dioxide power cycles. In this study, one-dimensional design and dynamic models have been developed in Aspen Custom Modeler for printed circuit heat exchangers utilized in printed circuit heat exchangers Brayton power cycles. The design model is used to determine the optimal geometry parameters by minimizing the metal mass. The dynamic model is used to predict transient behavior and can be easily implemented into system-level models developed in Aspen Plus Dynamics for cycle performance evaluations. In these models, the heat transfer coefficient and friction factor are calculated using data reported by Heatric, a prominent printed circuit heat exchanger manufacturer. Both models are validated by comparing with the data from a small-scale exchanger used in the 100 kWe facility operated by the Naval Nuclear Laboratory, and then applied to design and simulate low- and high-temperature recuperators for a 10 MWe supercritical carbon dioxide indirect recompression closed Brayton cycle, which is of interest to the U.S. Department of Energy. The designs and dynamic responses of the printed circuit heat exchangers are compared with conventional shell-and-tube exchangers and microtube shell-and-tube exchangers for the same applications. Here, the simulation results indicate that the proposed printed circuit heat exchangers have fast dynamic responses due to their small metal masses and high heat transfer coefficients compared with the conventional shell-and-tube exchangers. Even though the metal masses of the designed PCHEs are slightly higher than those of the microtube shell-and-tube exchangers, the printed circuit heat exchangers are still promising candidates for heat recuperation because of their mature manufacturing procedures and abundant laboratory and industrial operating experience.

42 ENGINEERING↗
DOE OSTI2025

Demonstration of MgCr 2– x Mn x O 4 Spinel Oxide Cathodes in High-Voltage Mg Batteries

Solid-solution oxide spinels with high redox voltages and facile Mg 2+ mobility have been identified as promising candidates for practical, high-voltage cathodes in Mg batteries. In this work, we discuss the development of MgCr 2-x Mn x O 4 [x = 0.5, 1, 1.2] solid-solution spinel oxides as a cathode material and their electrochemical performance paired with an Mg anode in a full cell. This work presents the first demonstration of full cells with these materials. Mg-Cr-Mn spinel oxides with varying Cr and Mn contents were synthesized using alternative synthetic routes for optimal electrochemical performance. High-resolution synchrotron powder X-ray diffraction (PXRD), solid-state nuclear magnetic resonance (NMR) spectroscopy, and electron microscopy showed that these different synthetic routes resulted in changes in structures and particle morphologies, which in turn affect the electrochemical performance. Particularly, the urea coprecipitation synthetic route resulted in high-surface-area particles that enabled lower overpotentials and increased discharge capacity. The high surface area also resulted in expedited structural degradation caused by the irreversible migration of Mg 2+ into normally vacant 16c sites in the spinel lattice. This structural degradation was lessened by using a hydrosauna-urea synthesis method, which decreased the Mg/Mn inversion ratio while retaining high-surface-area particles with good cycling performance. Furthermore, our findings highlight the necessity for high surface area or nanostructured spinel oxide cathodes with minimized Mg-Mn inversion to enable spinel oxide cathodes in Mg full cells.

Mg anode↗
DOE OSTI2017

Interaction of TiS 2 and Sulfur in Li-S Battery System

With the ability to adsorb polysulfide, electronically conductive and electrochemically active TiS 2 is an effective multifunctional cathode additive to improve Li-S battery cycling performance. Furthermore, by using X-ray Photoelectron Spectroscopy (XPS), direct evidence is obtained to demonstrate the strong interaction between Li-polysulfide and TiS 2 . The observation of Li signature on Li 2 S 8 treated TiS 2 proves that the TiS 2 possesses the ability to adsorb Li-polysulfides species on its surface. An electron density transfer from Ti to Li and S is identified based on the positions of the peaks in the XPS spectrum before and after the interaction, which is consistent with the theoretically predicted polysulfide-TiS 2 interaction models in the literature. TiS 2 sample with 2.5x higher BET surface area is obtained by milling the raw TiS 2 particles and used as cathode additive in the sulfur electrode. Furthermore, in the presence of TiS 2 additive, long cycle life and improved sulfur utilization of Li-S cells under high rate discharge are demonstrated. In addition, we find that a uniform TiS 2 distribution in the sulfur-TiS 2 hybrid electrode is vital in determining its effectiveness in enhancing the performance of sulfur electrodes. Thus, by processing method and condition should be very important considerations in future development of sulfur electrodes with TiS 2 additive.

25 ENERGY STORAGE↗
DOE OSTI2016

Insight into the Capacity Fading Mechanism of Amorphous Se 2 S 5 Confined in Micro/Mesoporous Carbon Matrix in Ether-Based Electrolytes

In contrast to the stable cycle performance of space confined Se-based cathodes for lithium batteries in carbonate-based electrolytes, their common capacity fading in ether-based electrolytes has been paid less attention and not yet well-addressed so far. In this work, the lithiation/delithiation of amorphous Se2S5 confined in micro/mesoporous carbon (Se2S5/MPC) cathode was investigated by in situ X-ray near edge absorption spectroscopy (XANES) and theoretical calculations. The Se2S5/MPC composite was synthesized by a modified vaporization-condensation method to ensure a good encapsulation of Se2S5 into the pores of MPC host. In situ XANES results illustrated that the lithiation/delithiation reversibility of Se component was gradually decreased in ether-based electrolytes, leading to an aggravated formation of long-chain polyselenides during cycling and further capacity decay. Moreover, ab initio calculations revealed that the binding energy of polyselenides (Li2Sen) with carbon host is in an order of Li2Se6 > Li2Se4 > Li2Se. The insights into the failure mechanism of Se-based cathode gain in this work are expected to serve as a guide for future design on high performance Se-based cathodes.

ab initio calculations↗
DOE OSTI2021

Optimization of Magnesium‐Doped Lithium Metal Anode for High Performance Lithium Metal Batteries through Modeling and Experiment

Abstract Lithium (Li)‐magnesium (Mg) alloy with limited Mg amount, which can also be called Mg‐doped Li (Li‐Mg), has been considered as a potential alternative anode for high energy density rechargeable Li metal batteries. However, the optimum doping‐content of Mg in Li‐Mg anode and the mechanism of the improved performance are not well understood. Herein, density functional theory (DFT) calculations are used to investigate the effect of Mg amount in Li‐Mg anode. The Li‐Mg with about 5 wt. % Mg (abbreviated as Li‐Mg5) has the lowest absorption energy of Li, thus all the surface area can be “controlled” by Mg atoms, leading to the smooth and continuous deposition of Li on the surface around the Mg center. A localized high concentration electrolyte enables Li‐Mg5 to exhibit the best cycling stability in Li metal batteries with high‐loading cathode and lean electrolyte under 4.4 V high‐voltage, which is approaching the demand of practical application. This electrolyte also helps generate an inorganic‐rich solid electrolyte interphase, which leads to smooth, compact and less corrosion layer on the Li‐Mg5 surface. Both theoretical simulations and experimental results prove that Li‐Mg5 has optimum Mg content and gives best battery cycling performance.

Gao, Peiyuan↗
DOE OSTI2025

Transforming CO 2 to Porous Carbon as a High-Performing Sodium-Ion Battery Anode via Electrochemical Reduction in Molten Carbonates

The prevalence of sodium over lithium prompts exploration of sodium-ion batteries (SIBs) as a viable alternative to lithium-ion batteries (LIBs). Hard carbon has emerged as a promising anode material for SIBs, yet its synthesis poses sustainability challenges and emits pollutants. Here, in this study, we introduce CO 2 -derived porous carbon (graphitic and amorphous) as an anode for SIBs via electrochemical reduction of CO 2 in a molten eutectic carbonate salt at a lower temperature that yields materials with controlled microstructure, morphology, and porosity conducive to energy storage. Our CO 2 -derived carbon demonstrates remarkable specific capacity, superior rate capability, and stable cycling performance as a SIB anode. This innovative strategy harnesses waste CO 2 toward advancing SIB energy technology.

CO2-derived carbon↗
DOE OSTI2018

Highly Graphitized Carbon Coating on SiO with a π–π Stacking Precursor Polymer for High Performance Lithium-Ion Batteries

A highly graphitized carbon on a silicon monoxide (SiO) surface coating at low temperature, based on polymer precursor π–π stacking, was developed. A novel conductive and electrochemically stable carbon coating was rationally designed to modify the SiO anode materials by controlling the sintering of a conductive polymer, a pyrene-based homopolymer poly (1-pyrenemethyl methacrylate; PPy), which achieved high graphitization of the carbon layers at a low temperature and avoided silicon carbide formation and possible SiO material transformation. When evaluated as the anode of a lithium-ion battery (LIB), the carbon-coated SiO composite delivered a high discharge capacity of 2058.6 mAh/g at 0.05 C of the first formation cycle with an initial Coulombic efficiency (ICE) of 62.2%. After 50 cycles at 0.1 C, this electrode capacity was 1090.2 mAh/g (~82% capacity retention, relative to the capacity of the second cycle at 0.1 °C rate), and a specific capacity of 514.7 mAh/g was attained at 0.3 C after 500 cycles. Furthermore, the coin-type full cell composed of the carbon coated SiO composite anode and the Li[Ni0.5Co0.2Mn0.3O2] cathode attained excellent cycling performance. The results show the potential applications for using a π–π stacking polymer precursor to generate a highly graphitize coating for next-generation high-energy-density LIBs.

25 ENERGY STORAGE↗
DOE OSTI2020

A novel battery scheme: Coupling nanostructured phosphorus anodes with lithium sulfide cathodes

Lithium-ion batteries are approaching their theoretical limit and can no longer keep up with the increasing demands of human society. Lithium-sulfur batteries, with a high theoretical specific energy, are promising candidates for next generation energy storage. However, the use of Li metal in Li-S batteries compromises both safety and performance, enabling dendrite formation and causing fast capacity degradation. Previous studies have probed alternative battery systems to replace the metallic Li in Li-S system, such as a Si/Li2S couple, with limited success in performance. Recently, there is a focus on red P as a favorable anode material to host Li. In this work, we establish a novel battery scheme by utilizing a P/C nanocomposite anode and pairing it with a Li 2 S coated carbon nanofiber cathode. We find that red P anode can be compatible in ether-based electrolyte systems and can be successfully coupled to a Li 2 S cathode. Our proof of concept full-cell displays remarkable specific capacity, rate and cycling performances. We expect our work will provide a useful alternative system and valuable insight in the quest for next generation energy storage devices.

25 ENERGY STORAGE↗
DOE OSTI2017

Molten salt reactor neutronics and fuel cycle modeling and simulation with SCALE

Current interest in advanced nuclear energy and molten salt reactor (MSR) concepts has enhanced interest in building the tools necessary to analyze these systems. A Python script known as ChemTriton has been developed to simulate equilibrium MSR fuel cycle performance by modeling the changing isotopic composition of an irradiated fuel salt using SCALE for neutron transport and depletion calculations. Some capabilities in ChemTriton that have improved, include a generic geometry capable of modeling multi-zone and multi-fluid systems, enhanced time-dependent feed and separations, and a critical concentration search. Although more generally applicable, the capabilities developed to date are illustrated in this paper in three applied problems: (1) simulating the startup of a thorium-based MSR fuel cycle (a likely scenario requires the first of these MSRs to be started without available 233U); (2) determining the effect of the removal of different fission products on MSR operations; and (3) obtaining the equilibrium concentration of a mixed-oxide light-water reactor fuel in a two-stage fuel cycle with a sodium fast reactor. Moreover, the third problem is chosen to demonstrate versatility in an application to analyze the fuel cycle of a non-MSR system. During the first application, the initial fuel salt compositions fueled with different sources of fissile material are made feasible after (1) removing the associated nonfissile actinides after much of the initial fissile isotopes have burned and (2) optimizing the thorium concentration to maintain a critical configuration without significantly reducing breeding capability. In the second application, noble metal, volatile gas, and rare earth element fission products are shown to have a strong negative effect on criticality in a uranium-fueled thermal-spectrum MSR; their removal significantly increases core lifetime (by 30%) and fuel utilization. In the third application, the fuel of a mixed-oxide light-water reactor approaches an equilibrium composition after 20 depletion steps, demonstrating the potential for the longer time scales required to achieve equilibrium for solid-fueled systems over liquid fuel systems. This time to equilibrium can be reduced by starting with an initial fuel composition closer to that of the equilibrium fuel, reducing the need to handle time-dependent fuel compositions.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2018

Superior Performance of a Lithium-Sulfur Battery Enabled by a Dimethyl Trisulfide Containing Electrolyte

The lithium-sulfur (Li-S) battery offers a high theoretical energy density of ≈2600 Wh/kg -1 and low cost, positioning it as a promising candidate for next-generation battery technology. However, problems including disastrous Li polysulfides dissolution and irreversible Li 2 S deposition have severely retarded the development of Li-S batteries. To solve these issues, we recently reported a functional dimethyl disulfide (DMDS)-containing electrolyte that promoted an alternate electrochemical reaction pathway for sulfur cathodes by a formation of dimethyl polysulfides and Li organosulfides as intermediates and reduction products, leading to significantly boosted Li-S cell capacity with improved cycling reversibility and stability. Here in this work, dimethyl trisulfide (DMTS), a primary discharge-charge intermediate in the DMDS-containing electrolyte, which is also a commercially available reagent, was further investigated as a co-solvent in functional electrolytes for Li-S batteries. Due to the higher theoretical capacity of DMTS and its better reactivity with Li 2 S than DMDS, a 25 vol% DMTS-containing electrolyte enables Li-S batteries with even higher cell capacity and improved cycling performance than using previous optimal 50 vol% DMDS-containing electrolyte.

25 ENERGY STORAGE↗
DOE OSTI2021

Modified bornite materials with high electrochemical performance for sodium and lithium storage

Mineral-based functional materials have attracted enormous attention due to the advantages of high production, good material consistency, environmental friendliness, and low cost. However, the efficient utilization of natural minerals for high-performance energy storage is rarely reported. Here, we demonstrate a mineral-derived anode material Cu 5 FeS 4 coated with carbon for both sodium-ion and lithium-ion batteries. The findings show that ball milling bornite in the presence of polyvinylpyrrolidone followed by optimal-temperature carbonization results in S, N-codoped Cu 5 FeS 4 particles with the desired surface properties, enhanced electronic conductivity, and abundant active sites that deliver high reversible capacity and maintain superior long-term cycling performance at a high current density of 2.0 A g –1 . This work sheds light on potential energy storage use cases for naturally abundant mineral-based materials.

25 ENERGY STORAGE↗
DOE OSTI2020

Local spring effect in titanium-based layered oxides

Titanium-based layered oxides (TLOs) are one of the most promising electrode material families for sodium-ion batteries (NIBs) due to their smooth charge/discharge profiles and excellent cycle performance. However, the reaction mechanism of these materials, especially the reason for the disappearance of multiple voltage plateaus, is still not clear. Herein, two representative TLOs (Na 2/3 Ni 1/3 Ti 2/3 O 2 and Na 2/3 Co 1/3 Ti 2/3 O 2 ) with the same P2 crystal structure have been studied to scrutinize those unexplained issues. In situ synchrotron high-energy X-ray diffraction revealed a solid solution reaction mechanism for both, suggesting the absence of rigid phase transitions upon electrochemical cycling. An interesting “spring effect” of the TiO 6 octahedron, i.e., the reversible vibration of the central Ti atom inside the local octahedron upon electrochemical redox, was demonstrated by advanced X-ray absorption spectroscopy and theoretical calculations. Such an effect could suppress the rigid phase transitions, and result in smooth charge/discharge profiles and enhanced cycle stability. Finally, this work not only accounts for the disappearance of multiple voltage plateaus of TLOs for NIBs, but also provides an effective local-structure viewpoint to increase the cycle stability of electrode materials for other advanced battery systems.

25 ENERGY STORAGE↗
DOE OSTI2021

Plastic and low-cost axial zero thermal expansion alloy by a natural dual-phase composite

Zero thermal expansion (ZTE) alloys possess unique dimensional stability, high thermal and electrical conductivities. Their practical application under heat and stress is however limited by their inherent brittleness because ZTE and plasticity are generally exclusive in a single-phase material. Besides, the performance of ZTE alloys is highly sensitive to change of compositions, so conventional synthesis methods such as alloying or the design of multiphase to improve its thermal and mechanical properties are usually inapplicable. In this study, by adopting a one-step eutectic reaction method, we overcome this challenge. A natural dual-phase composite with ZTE and plasticity was synthesized by melting 4 atom% holmium with pure iron. The dual-phase alloy shows moderate plasticity and strength, axial zero thermal expansion, and stable thermal cycling performance as well as low cost. By using synchrotron X-ray diffraction, in-situ neutron diffraction and microscopy, the critical mechanism of dual-phase synergy on both thermal expansion regulation and mechanical property enhancement is revealed. These results demonstrate that eutectic reaction is likely to be a universal and effective method for the design of high-performance intermetallic-compound-based ZTE alloys.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Cathode Loading Effect on Sulfur Utilization in Lithium–Sulfur Battery

The Lithium-Sulfur (Li-S) battery is under intensive research in recent years due to its potential to provide higher energy density and lower cost than the current state-of-the-art lithium-ion battery technology. To meet cost target for transportation application, high sulfur loading up to 8 mAh cm -2 is predicted by modeling. In this work, we have investigated the sulfur loading effect on the galvanostatic charge/discharge cycling performance of Li-S cells with theoretical sulfur loading ranging from 0.5 mAh cm -2 to 7.5 mAh cm -2 . We found that the low sulfur utilization of electrodes with sulfur loading of > 3.0 mAh cm-2 is due to their inability to deliver capacities at the 2.1V voltage plateau, which corresponds to the conversion of soluble Li 2 S 4 to insoluble Li 2 S 2 /Li 2 S. This electrochemical conversion process recovers to deliver the expected sulfur utilization after several activation cycles for electrodes with sulfur loading up to 4.5 mAh cm -2 . For electrodes with 7.0 mAh cm -2 loading, no sulfur utilization recovery was observed for 100 cycles. The root cause of this phenomenon is elucidated by SEM/EDS and EIS investigation. Carbon interlayer cell design and low rate discharge activation are demonstrated to be effective mitigation methods.

25 ENERGY STORAGE↗
DOE OSTI2019

Mixed-conducting interlayer boosting the electrochemical performance of Ni-rich layered oxide cathode materials for lithium ion batteries

In this work, a unique artificial interface combing characteristics of both high ionic and electronic conductivities has been successfully constructed at the surface of Ni-rich LiNi 0·8 Co 0·1 Mn 0·1 O 2 (NCM811). The ionic conductor layer is fabricated through reacting H 3 PO 4 with the lithium residuals on the surface of NCM811 to form Li 3 PO 4 . The interface with high electronic conductivity is constructed by attaching graphene fragments to the NCM811 spherical particles. Due to the synergistic effect of the Li3PO4 coating layer and the graphene network, the modified sample (GN-LPO-NCM811) exhibits high capacity retention of 94.3% after 150 cycles at 0.5C between 3.0 and 4.3 V, while the pristine material shows a much lower retention of only 88.1%. In addition, the GN-LPO-NCM811 also presents improved cycling stability at elevated temperature of 55 °C. Even at an extremely high rate of 10C, the GN-LPO-NCM811 still remains 70% of its original capacity, while the pristine NCM811 only delivers 50% of the capacity. The stable cycling performance of GN-LPO-NCM811 is demonstrated in a full cell with graphite anode at ambient temperatures. Importantly, the thermal stability of the modified samples is also greatly enhanced. This study provides an effective method to improve the electrochemical performance of LiNi 0·8 Co 0·1 Mn 0·1 O 2 .

25 ENERGY STORAGE↗