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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Impact of surface coating on electrochemical and thermal behaviors of a Li-rich Li 1.2 Ni 0.16 Mn 0.56 Co 0.08 O 2 cathode

Lithium-rich layered oxide materials are considered as potential cathode materials for future high-performance lithium-ion batteries (LIBs) owing to their high operating voltage and relatively high specific capacity. However, perceptible issues such as poor rate performance, poor capacity retention, and voltage degradation during cycling need to be improved before the successful commercialization of the material. In this report, zirconia coated Li 1.2 Ni 0.16 Mn 0.56 Co 0.08 O 2 2 = 1.0, 1.5 and 2.0 wt%) materials are synthesized using a sol–gel assisted ball milling approach. A comparison of structural, morphological and electrochemical properties is examined to elucidate the promising role of ZrO 2 coating on the performance of the NMC cathode. A uniform and homogeneous ZrO 2 coating is observed on the surface of NMC particles as evident by TEM elemental mapping images. The ZrO 2 coated NMCs exhibit significantly improved electrochemical performance at a higher C-rate as compared to pristine material. 1.5% ZrO 2 coated NMC demonstrates better cycling stability (95% capacity retention) than pristine NMC (77% capacity retention) after 50 cycles. All ZrO 2 coated NMC materials demonstrated improved thermal stability compared to pristine material. The difference in onset temperature of 2 wt% ZrO 2 coated and pristine NMC is 20 °C. The improved electrochemical performance of ZrO 2 coated NMC can be attributed to the stabilization of its surface structure due to the presence of ZrO 2 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Determining the Length Scale of Transport Impedances in Li-Ion Electrodes: Li(Ni 0.33 Mn 0.33 Co 0.33 )O 2

Battery cathodes are complex multiscale, multifunctional materials. The length scale at which the dominant impedance arises may be difficult to determine even with the most advanced experimental characterization efforts, and thus modeling can play an important role in analysis. Discharge and voltage relaxation curves, interrogated with theory, are used to distinguish between transport impedance that arise on the scale of the active crystal and on the scale of agglomerates (secondary particles) comprised of nanoscale crystals. Model-selection algorithms are applied to determine that the agglomerate scale is dominant in the Li Ni 0.33 Mn 0.33 Co 0.33 O 2 electrode studied here. Furthermore, conditions where the agglomerate and crystal-scale models yield distinct simulation results are demonstrated, providing approaches that can be applied to other systems.

25 ENERGY STORAGE↗
DOE OSTI2020

Beneficial Effect of Li 5 FeO 4 Lithium Source for Li-Ion Batteries with a Layered NMC Cathode and Si Anode

The energy density of lithium-ion batteries can be increased by replacing the traditional graphite anode with a high capacity silicon anode. However, volume changes and interfacial instabilities cause a large irreversible capacity and a continual loss of lithium during cycling, which lead to rapid capacity loss. In this work, we add Li 5 FeO 4 (LFO) to a LiNi 0.5 Mn 0.3 Co 0.2 O 2 (NMC) cathode as a pre-lithiation additive, which increases the lithium inventory and extends the cycle life of Si-graphite/NMC full cells, and decreases the NMC particle degradation. LFO delivers a large 764 mAh g –1 LFO capacity below 4.7 V vs Li/Li + . By tuning the LFO content in Si-graphite/LFO-NMC full cells, we show higher capacity, improved retention, lower impedance, and superior rate performance compared to full cells without LFO. Post-test characterizations demonstrate that LFO inclusion in the cathode matrix leads to less NMC secondary particle segregation/cracking and a thinner surface reduced layer on the NMC particles. The beneficial effects of LFO endure after the lithium reserve has been exhausted, highlighting a lasting synergy between the lithium source and electrode active materials. This study introduces a new approach to simultaneously increase lithium inventory and reduce cathode degradation, and makes critical advances toward enabling Si anodes for lithium-ion batteries.

25 ENERGY STORAGE↗
DOE OSTI2022

Review–From LiMn 2 O 4 to Partially-Disordered Li 2 MnNiO 4 : The Evolution of Lithiated-Spinel Cathodes for Li-Ion Batteries

This personal narrative relates to the discovery in 1981 of stoichiometric LiM 2 O 4 spinel electrodes (where M = metal cation) for lithium-ion batteries by the Goodenough group at Oxford University, UK, and the subsequent identification and evolution of stable lithiated-spinel Li 2 M 2 O 4 (or LiMO 2 ) cathodes at the Council for Scientific and Industrial Research in South Africa and Argonne National Laboratory (USA). In this work, the competition that occurs between the formation of lithiated-spinel and layered (LiMO 2 ) structures at 400 °C, and recent efforts to design high-capacity, Mn-rich composite cathodes with partial disorder, are discussed. The paper is written in honor of John Goodenough's 100th birthday.

25 ENERGY STORAGE↗
NASA NTRS1974

Calculation of the total electron excitation cross section in the Born approximation using Slater wave functions for the Li (2s yields 2p), Li (2s yields 3p), Na (3s yields 4p), Mg (3p yields 4s), Ca (4s yields 4p) and K (4s yields 4p) excitations

Excitation of neutral atoms by inelastic scattering of incident electrons in gaseous nebulae were investigated using Slater Wave functions to describe the initial and final states of the atom. Total cross sections using the Born Approximation are calculated for: Li(2s yields 2p), Na(3s yields 4p), k(4s yields 4p). The intensity of emitted radiation from gaseous nebulae is also calculated, and Maxwell distribution is employed to average the kinetic energy of electrons.

Simsic, P. L.↗
DOE OSTI2020

Materials Data on Li(FeO2)2 by Materials Project

Li(FeO2)2 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.09–2.17 Å. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There is one shorter (1.98 Å) and three longer (1.99 Å) Li–O bond length. In the third Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Li–O bond distances ranging from 1.97–2.00 Å. In the fourth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.10–2.19 Å. In the fifth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.09–2.16 Å. In the sixth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Li–O bond distances ranging from 1.96–2.01 Å. In the seventh Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There is two shorter (1.96 Å) and two longer (1.97 Å) Li–O bond length. In the eighth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.08–2.18 Å. There are sixteen inequivalent Fe sites. In the first Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Fe–O bond distances ranging from 1.91–1.97 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.10 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.88–2.09 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.90–2.08 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.09 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.11 Å. In the seventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.87–2.08 Å. In the eighth Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Fe–O bond distances ranging from 1.91–1.95 Å. In the ninth Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Fe–O bond distances ranging from 1.92–1.97 Å. In the tenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.87–2.06 Å. In the eleventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.89–2.10 Å. In the twelfth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.90–2.11 Å. In the thirteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.88–2.08 Å. In the fourteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.12 Å. In the fifteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.89–2.07 Å. In the sixteenth Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Fe–O bond distances ranging from 1.92–1.97 Å. There are thirty-two inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the second O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li and three Fe atoms. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Fe atoms. In the sixth O site, O is bonded to four Fe atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the seventh O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Fe atoms. In the eighth O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Fe atoms. In the ninth O site, O is bonded to one Li and three Fe atoms to form a mixture of distorted edge and corner-sharing OLiFe3 trigonal pyramids. In the tenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li and three Fe atoms. In the eleventh O site, O is bonded in a distorted trigonal pyramidal geometry to four Fe atoms. In the twelfth O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Fe atoms. In the thirteenth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the fourteenth O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Fe atoms. In the fifteenth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the sixteenth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the seventeenth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the eighteenth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the nineteenth O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Fe atoms. In the twentieth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the twenty-first O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Fe atoms. In the twenty-second O site, O is bonded to four Fe atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the twenty-third O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Fe atoms. In the twenty-fourth O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Fe atoms. In the twenty-fifth O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Fe atoms. In the twenty-sixth O site, O is bonded to one Li and three Fe atoms to form a mixture of distorted edge and corner-sharing OLiFe3 trigonal pyramids. In the twenty-seventh O site, O is bonded to four Fe atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the twenty-eighth O site, O is bonded to one Li and three Fe atoms to form a mixture of edge and corner-sharing OLiFe3 trigonal pyramids. In the twenty-ninth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the thirtieth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li and three Fe atoms. In the thirty-first O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the thirty-second O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms.

36 MATERIALS SCIENCE↗