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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 1,027 records · Page 57
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

The migration mechanism of transition metal ions in LiNi 0.5 Mn 1.5 O 4

The migration of transition metal ions in the oxygen framework was recently proposed to be responsible for the continuous loss of average working potential of high energy density layered–layered composite cathodes for lithium-ion batteries. The potential migration pathway in a model material, LiNi 0.5 Mn 1.5 O 4 spinel, was investigated using in situ high-energy X-ray diffraction and in situ neutron diffraction during the solid state synthesis process. It was found that the migration of transition metal ions among octahedral sites is possible by using tetrahedral vacancies as intermediate sites. It was also suggested that the number of electrons in 3d orbitals has a significant impact on their mobility in the hosting oxygen framework.

25 ENERGY STORAGE↗
DOE OSTI2017

Insights into the structural effects of layered cathode materials for high voltage sodium-ion batteries

Cathode materials are critical to the energy density, power density and safety of sodium-ion batteries (SIBs). Herein, we performed a comprehensive study to elucidate and exemplify the interplay mechanism between phase structures, interfacial microstrain and electrochemical properties of layered-structured Na x Ni 1/3 Co 1/3 Mn 1/3 O 2 cathode materials for high voltage SIBs. The electrochemical test results showed that Na x Ni 1/3 Co 1/3 Mn 1/3 O 2 with an intergrowth P2/O3/O1 structure demonstrates better electrochemical performance and better thermal stability than Na x Ni 1/3 Co 1/3 Mn 1/3 O 2 with P2/O3 binary-phase integration and Na x Ni 1/3 Co 1/3 Mn 1/3 O 2 where only the P phase is dominant. This result is caused by the distinct interfacial microstrain development during the synthesis and cycling of the P2/O3/O1 phase. In operando high energy X-ray diffraction further revealed that the intergrowth P2/O1/O3 cathode can inhibit the irreversible P2–O2 phase transformation and simultaneously improve the structure stability of the O3 and O1 phases during cycling. Here, we believe that interfacial microstrain can serve as an indispensable bridge to guide future design and synthesis of high performance SIB cathode materials and other high energy battery materials.

25 ENERGY STORAGE↗
DOE OSTI2018

Superprotonic conduction through one-dimensional ordered alkali metal ion chains in a lanthanide-organic framework

Although no evident hydrogen-bond network appears, an ultrahigh proton conductivity of 2.91 × 10 −2 S cm −1 at 363 K and 90% RH with an ultralow activation energy of 0.10 eV was observed in an anionic lanthanide-organic framework Na 2 [Eu(SDB) 2 (COO)]·0.375DMF·0.4H 2 O (1); both values approach the records among all reported proton-conducting MOF materials. This suggests that the proton conduction process in 1 is reminiscent of the Grotthuss mechanism, which together reveals an effective proton transportation pathway associated with aligned Na + and their coordinated water.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Methacrylated gelatin-embedded fabrication of 3D graphene-supported Co 3 O 4 nanoparticles for water splitting

In this work, we developed a general platform for the fabrication of transition metal oxide nanoparticles supported by a graphene foam (GF) by first coating it with a methacrylated gelatin (GelMA) hydrogel, which served as a 3D matrix for nanoparticle dispersion. The engineered GelMA/GF matrix was hydrophilic with good mechanical strength and high conductivity, therefore providing a good platform for the dispersion of a variety of metal/oxide precursors. Due to this platform, well-dispersed Co 3 O 4 nanoparticles with the smallest size of 3 nm assembled on the nitrogen-doped graphene foam (Co 3 O 4 /NGF). The crystalline transformation from a CoCl 2 [H 2 O] 2 precursor to Co 3 O 4 was revealed by in operando X-ray diffraction and absorption techniques. After applying Co 3 O 4 /NGF as a free-standing electrocatalyst for water splitting, the nanoparticles of size 3 nm exhibited optimal catalytic activity in alkaline media; the corresponding cell could promote water splitting at a current density of 10 mA cm -2 with only 1.63 V and exhibited excellent stability in a 25 h long-term operation. Our results demonstrate that the GelMA hydrogel-coated 3D graphene foam can be a promising platform for the design and fabrication of graphene-based multifunctional materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Predicted polymorph manipulation in an exotic double perovskite oxide

Predicted polymorph manipulation offers a cutting-edge route to design function-oriented materials in an exotic double perovskite-related oxide A 2 BB'O 6 with small A-site cations. Herein, first-principles density functional theory calculations in light of the equation of state for solid, for the first time, was used to predict the Mg 3 TeO 6 (R$\bar{3}$) with combining macron])-to-perovskite (P2 1 /n) type phase transition in Mn 3 TeO 6 at around 5 GPa, regardless of the deployment of magnetic interactions. The high-pressure synthesis and synchrotron diffraction crystal structure analysis corroborated experimentally the polymorph variation in Mn 2 2+ Mn 2+ Te 6+ O 6 , which was accompanied by a 13 K increase in the antiferromagnetic ordering temperature (37 K) in the high-pressure perovskite polymorph compared to that of the ambient-pressure R$\bar{3}$ phase (24 K). The magnetodielectric coupling remains up to 50 K with the maximum being around the magnetic ordering temperature in the perovskite Mn 3 TeO 6 . Thus, the predicted polymorph manipulation here offers the possibility of discovering accelerated materials by inverse design in exotic perovskite oxides.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Antiferromagnetic semiconductor Eu 3 Sn 2 P 4 with Sn–Sn dimer and crown-wrapped Eu

A novel antiferromagnetic semiconductor, Eu 3 Sn 2 P 4 , has been discovered. Single crystals of Eu 3 Sn 2 P 4 were prepared using the Sn self-flux method. The crystal structure determined by single crystal X-ray diffraction shows that Eu 3 Sn 2 P 4 crystallizes in the orthorhombic structure with the space group Cmca (Pearson Symbol, oP 216). Furthermore, six Sn–Sn dimers connected by P atoms form a Sn 12 P 24 crown-shaped cluster with a Eu atom located in the center. Magnetization measurements indicate that the system orders antiferromagnetically below a T N ~14 K at a low field and undergoes a metamagnetic transition at a high field when T < T N . The effective magnetic moment is 7.41(3) μ B per Eu, corresponding to Eu 2+ . The electric resistivity reveals a non-monotonic temperature dependence with non-metallic behavior below ~60 K, consistent with the band structure calculations. By fitting the data using the thermally activated resistivity formula, we estimate the energy gap to be ~0.14 eV. Below T N , the resistivity tends to saturate, suggesting the reduction of charge-spin scattering.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Efficient diffusion of superdense lithium via atomic channels for dendrite-free lithium–metal batteries

The non-uniform aggregation of fast-diffused Li on an anode surface would aggravate its tip-effect-induced nucleation/growth, leading to the notorious dendrite growth in Li metal batteries (LMBs). Tuning the Li diffusion on the anode surface has been regarded previously as a mainstream method to induce its uniform deposition, while the diffusion of Li in the anode bulk is usually ignored. In this study, conceptually different from the classic surface modification, we propose a molecular tunnelling strategy to construct atomic channels in graphite bulk, which enables the fast diffusion of superdense Li. Density functional theory calculations and ab initio molecular dynamics simulations prove that the bulk diffusion through atomic channels could become a new and dominating path. Its reversible and efficient diffusion has been further visualized by in situ transmission electron microscopy. As a result, when coupled with high-loading LiFePO 4 cathodes (20 mg cm –2 ), a high areal capacity and 100% capacity retention are achieved over 370 cycles. Through this work a new strategy is developed based on the bulk-diffusion of superdense Li for dendrite-free LMBs, which can be pervasive in other high-performance energy storage systems.

25 ENERGY STORAGE↗
DOE OSTI2022

Magnetic cations doped into a double perovskite semiconductor

Here we report two solid solutions based on the magnetic ion doping of the double perovskite oxide Sr 2 GaSbO 6 : Sr 2 Ga 1-x Cr x SbO 6 (0.1 ≤ x ≤ 0.4) and Sr 2 Ga 1-x Fe x SbO 6 (0.1 ≤ x ≤ 0.4). All compositions crystallize in the same space group ($I4/m$) as their undoped parent phase Sr 2 GaSbO 6 , with the trivalent magnetic cations Cr 3+ or Fe 3+ partially substituting for non-magnetic Ga 3+ in one of the B-cation sites. The Cr- and Fe-doped phases display dominant antiferromagnetic coupling among the dopant magnetic moments, and exhibit decreasing band gaps with increasing substitution level.

antiferromagnetic coupling↗
DOE OSTI2022

The non-centrosymmetric layered compounds IrTe 2 I and RhTe 2 I

The previously unreported layered compounds IrTe 2 I and RhTe 2 I were prepared by a high-pressure synthesis method. Single crystal X-ray and powder X-ray diffraction studies find that the compounds are isostructural, crystallizing in a layered orthorhombic structure in the non-centrosymmetric, non-symmorphic space group Pca2 1 (#29). Characterization reveals diamagnetic, high resistivity, semiconducting behavior for both compounds, consistent with the +3 chemical valence and d 6 electronic configurations for both iridium and rhodium and the Te–Te dimers seen in the structural study. Finally, electronic band structures are calculated for both compounds, showing good agreement with the experimental results.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Bridging the gap between academic research and industrial development in advanced all-solid-state lithium–sulfur batteries

The energy storage and vehicle industries are heavily investing in advancing all-solid-state batteries to overcome critical limitations in existing liquid electrolyte-based lithium-ion batteries, specifically focusing on mitigating fire hazards and improving energy density. All-solid-state lithium–sulfur batteries (ASSLSBs), featuring earth-abundant sulfur cathodes, high-capacity metallic lithium anodes, and non-flammable solid electrolytes, hold significant promise. Despite these appealing advantages, persistent challenges like sluggish sulfur redox kinetics, lithium metal failure, solid electrolyte degradation, and manufacturing complexities hinder their practical use. Further, to facilitate the transition of these technologies to an industrial scale, bridging the gap between fundamental scientific research and applied R&D activities is crucial. Our review will address the inherent challenges in cell chemistries within ASSLSBs, explore advanced characterization techniques, and delve into innovative cell structure designs. Furthermore, we will provide an overview of the recent trends in R&D and investment activities from both academia and industry. Building on the fundamental understandings and significant progress that has been made thus far, our objective is to motivate the battery community to advance ASSLSBs in a practical direction and propel the industrialized process.

25 ENERGY STORAGE↗
DOE OSTI2023

Magnetic order in a quenched-high-temperature-phase of Cu-doped MnBi

Permanent magnets are of great importance due to their vast applications. MnBi has been proposed to be a potential permanent magnet that can be widely used while past efforts have been focused on optimizing the ferromagnetic low-temperature phase of MnBi. Herein, we report a series of new materials, Cu x Mn 1–x Bi, crystallizing in a quenched high-temperature-phase (QHTP) MnBi-related structure. In this study, we synthesized single crystals of Cu x Mn 1–x Bi and found that they crystallize in an unreported trigonal structure (P$\bar{3}$1c). Magnetic properties measurements imply high-temperature antiferromagnetic (AFM) ordering and low-temperature ferromagnetic or ferrimagnetic (FM/FiM) ordering. By analyzing the doping effect on crystal structure and magnetic properties, we established a magnetic phase diagram for Cu-doped MnBi and attributed the AFM and FM/FiM to two different atomic sites of Mn.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

High throughput screening of high entropy spinel electrolytes for multivalent batteries

High-entropy (HE) design emerged as a promising path for discovering multivalent superionic conductors. This work provides a computational exploration of the synthesizability of HE spinel-based electrolytes among the typical chemical space. Design principles have been established, while experimental synthesis has supported the stability rules predicted by computational data.

25 ENERGY STORAGE↗
DOE OSTI2026

Unraveling interphase-driven failure pathways in LiMn0.6Fe0.4PO4/graphite pouch cells

LiMnxFe1−xPO4 (LMFP) is a promising high-voltage, thermally stable, and earth-abundant cathode material, yet its practical application is limited by interphase instability and Mn dissolution. In this work, we systematically evaluate LiMn0.6Fe0.4PO4/graphite pouch cells using three electrolyte formulations including control carbonate electrolyte, control + 2 wt% vinylene carbonate (VC), and control + 2 wt% VC + 1 wt% 1,3,2-dioxathiolane 2,2-dioxide (DTD), to establish how electrolyte composition governs interphase chemistry and long-term degradation. Electrochemical testing shows that both additives are preferentially reduced prior to ethylene carbonate (EC) during cell formation, generating robust cathode-electrolyte interphase (CEI) and solid-electrolyte interphase (SEI) layers that suppress gas evolution and raise the first-cycle coulombic efficiency to 89.3%. Additionally, the dual-additive electrolyte delivers the most stable performance, retaining over 85% capacity after 600 cycles while minimizing impedance growth under long-term cycling at C/3 and 40 °C. Soft X-ray absorption spectroscopy confirms that VC + DTD effectively suppresses electrolyte oxidation at the cathode surface, and micro-X-ray fluorescence shows substantially reduced Mn dissolution and deposition on the graphite anode. Density functional theory simulations further provided insights into the structural and energetic influences of alkoxide species on the cathode surface, proposing a Mn2+ extraction mechanism. The combined experimental and computational findings establish a mechanistic link between electrolyte composition and interphase evolution, highlighting the effectiveness of electrolyte engineering for extending the operational lifetime of LMFP-based lithium-ion batteries.

Chak, Chanmonirath Michael↗