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All sourcesNASA NTRSDOE OSTI
NASA NTRS2016

Simulations of Li+ in Ionic Liquids: Structure, Transport, and Electrochemical Windows

Ionic liquids have been proposed as candidate electrolytes for a number of electrochemical applications. The Li+ solvation structure in these liquids is of central importance to electrolyte properties, like ionic conductivity and electrochemical stability. To this point, we employ simulations at three different size scales to better understand various aspects of the interplay between Li+ solvation structure and dynamics. The smallest systems are Li(Anion)n clusters that are treated with high-accuracy density functional theory (DFT) techniques to provide insight into solvation shell structure through energetics and comparisons to experimental IRRaman spectra. Mid-range sized liquid-phase systems (12-24 ion pairs) are treated with DFT molecular dynamics (MD) to provide temperature-dependent insight into Li+ solvation structure, diffusion, and electrochemical window. The largest systems (144-216 ion pairs) are treated with polarizable MD simulations to evaluate the influence of Li-networks on structure and provide size independent values of transport properties. We perform this procedure on three technologically important ionic liquids and comment on property correlations with solvation structure.

batteries↗
DOE OSTI2025

Thermal Dynamics and Lithium Plating Detection in High‐Power Li‐Ion Batteries for eVTOL Applications

The rapid electrification of aerial transportation is driving the need for high‐performance Li‐ion batteries that can operate reliably under stringent thermal and safety constraints. The unique mission profile of electric Vertical Take‐off and Landing (eVTOL) aircraft necessitates a focused investigation into the thermal behavior and safety characteristics of these batteries. Here, in this study, operando isothermal microcalorimetry is employed to examine the thermal evolution of Li‐ion batteries under cycling conditions representative of eVTOL operations. These findings reveal that high‐power discharge events—such as those during take‐off and landing—shift the thermal response toward exothermic behavior, in contrast to the typically endothermic response expected under near‐equilibrium cycling conditions. Additionally, the results suggest that advanced electrolyte formulations may help suppress excess heat generation, thereby improving battery safety. Notably, the calorimetric results exhibit a distinct thermal signature associated with lithium plating, offering a potential diagnostic for detecting Li plating during eVTOL operation. Overall, this study demonstrates the utility of isothermal microcalorimetry as a valuable tool for assessing thermal risks in Li‐ion batteries for eVTOL applications, and highlights the importance of targeted design strategies to mitigate safety hazards during high‐power demand scenarios.

Li plating↗
DOE OSTI2023

Dispersed Nickel Phthalocyanine Molecules on Carbon Nanotubes as Cathode Catalysts for Li-CO 2 Batteries

The Li-CO 2 battery has great potential for both CO 2 utilization and energy storage, but its practical application is limited by low energy efficiency and short cycle life. Efficient cathode catalysts are needed to address this issue. Herein, this work reports on molecularly dispersed electrocatalysts (MDEs) of nickel phthalocyanine (NiPc) anchored on carbon nanotubes (CNTs) as the cathode catalyst for Li-CO 2 batteries. The dispersed NiPc molecules efficiently catalyze CO 2 reduction, while the conductive and porous CNTs networks facilitate CO 2 evolution reaction, leading to enhanced discharging and charging performance compared to the NiPc and CNTs mixture. Octa-cyano substitution on NiPc (NiPc-CN) further enhances the interaction between the molecule and CNTs, resulting in better cycling stability. The Li-CO 2 battery with the NiPc-CN MDE cathode shows a high discharge voltage of 2.72 V and a small discharging–charging potential gap of 1.4 V, and can work stably for over 120 cycles. The reversibility of the cathode is confirmed by experimental characterizations. Finally, this work lays a foundation for the development of molecular catalysts for Li-CO 2 battery cathodes.

25 ENERGY STORAGE↗
DOE OSTI2020

Effects of charging rates on LiNi 0.6 Mn 0.2 Co 0.2 O 2 (NMC622)/graphite Li-ion cells

Enabling fast charging capability of lithium-ion battery is of great importance to widespread adoption of electric vehicles. Increasing the charging rates from state-of-the-art 2C (30 min) to 6C (10 min) requires deep understanding on the cell aging mechanism. Here, 400 mAh pouch cells are cycled at 1C, 4C and 6C charging rates with 1C discharging rate. Capacity fading, cathode structural changes, Li inventory loss, electrolyte composition changes and Li plating on graphite electrodes are thoroughly studied by various characterization techniques. The rapid capacity fading in cells at 6C charging rate is mainly due to Li inventory loss from cathode structure and metallic Li plating on graphite electrode at higher charging rate. Post-mortem analysis also revealed changes in electrolyte such as increased salt molarity and transesterification during fast charging.

25 ENERGY STORAGE↗
DOE OSTI2021

High-Rate Long Cycle-Life Li-Air Battery Aided by Bifunctional InX3 (X = I and Br) Redox Mediators

Redox mediators (RMs) are solution-based additives that have been extensively used to reduce the charge potential and increase the energy efficiency of Li–oxygen (Li–O 2 ) batteries. However, in the presence of RMs, achieving a long cycle-life operation of Li–O 2 batteries at a high current rate is still a major challenge. In this study, we discover a novel synergy among InX 3 (X = I and Br) bifunctional RMs, molybdenum disulfide (MoS 2 ) nanoflakes as the air electrode, dimethyl sulfoxide/ionic liquid hybrid electrolyte, and LiTFSI as a salt to achieve long cycle-life operations of Li–O 2 batteries in a dry air environment at high charge–discharge rates. Our results indicate that batteries with InI3 operate up to 450 cycles with a current density of 0.5 A g –1 and 217 cycles with a current density of 1 A g –1 at a fixed capacity of 1 A h g –1 . Batteries with InBr 3 operate up to 600 cycles with a current density of 1 A g –1 . These batteries can also operate at a higher charge rate of 2 A g –1 up to 200 cycles (for InBr 3 ) and 160 cycles (for InI 3 ). Our experimental and computational results reveal that while X 3 – is the source of the redox mediator, LiX at the MoS 2 cathode, In 3+ reacts on the lithium anode side to form a protective layer on the surface, thus acting as an effective bifunctional RM in a dry air environment. This evidence for a simultaneous improvement in the current rates and cycle life of a battery in a dry air atmosphere opens a new direction for research for advanced energy storage systems.

25 ENERGY STORAGE↗
DOE OSTI2024

Low Melting Temperature Gallium–Indium Liquid Metal Anode for Solid-State Li-Ion Batteries

Solid-state Li-ion batteries are attracting attention for their enhanced safety features, higher energy density, and broader operational temperature range compared to systems based on liquid electrolytes. However, current solid-state Li-ion batteries face performance challenges, such as suboptimal cycling and poor rate capabilities, often due to inadequate interfacial contact between the solid electrolyte and electrodes. To address this issue, we incorporated a gallium–indium (Ga–In) liquid metal as the anode in a solid-state Li-ion battery setup, employing Li 6 PS 5 Cl as the solid electrolyte. Operating at room temperature, this configuration achieved an initial capacity of 389 mAh g –1 and maintained 88% of this capacity after 30 cycles at a 0.05 C rate. It also demonstrated a capacity retention of 66% after 500 cycles at a 0.5 C rate. In comparison to solid anode materials, such as tin, the Ga–In liquid metal exhibited superior cycling stability and rate capacity, which is due to the self-healing and fluid properties of the alloy that ensure stable interfacial contact with solid electrolytes. In situ X-ray diffraction (XRD) and ex situ scanning electron microscope (SEM) analyses revealed that indium does not directly participate in the lithiation/delithiation process. Instead, it helps maintain the alloy’s low melting point, facilitating its return to a liquid state after delithiation. In a comparative analysis of stack pressure during cycling in cells utilizing Ga–In liquid metal and tin, the Ga–In liquid metal cell demonstrated an ability to buffer pressure increases associated with deformation. In conclusion, these findings suggest a promising approach for enhancing solid-state batteries by integrating liquid metal anodes, which improve interfacial contact and stability.

Alloys↗
DOE OSTI2020

Enabling Highly Stable Li–O 2 Batteries with Full Discharge–Charge Capability: The Porous Binder- and Carbon-Free IrNi Nanosheet Cathode

Rechargeable aprotic Li-O 2 batteries have drawn much attention in light of their ultrahigh theoretical energy density. However, the sluggish kinetics of oxygen cathode reactions lead to huge energy loss, while the unfavorable side reactions associated with the widely used carbon and binder account for fast battery decay during cycles. In this work, hierarchically holey IrNi alloy nanosheets are facilely designed on Ni foam substrate as a freestanding, binder- and carbon-free cathode to address these challenges. The IrNi nanosheets consist of numerous interconnected nanoparticles, forming abundant nanoholes, benefiting active-site exposure. Moreover, the meso-/macropores pave channels for the transfer of oxygen and lithium ions and provide enough accommodation for the insoluble Li 2 O 2 product. The corresponding Li-O 2 batteries demonstrate low polarization and excellent cycle stability with full discharge/charge capability (up to 292 cycles at a current density of 0.2 mA cm -2 within a voltage range from 2.3 to 4.3 V). The long-term cycling performance is principally attributed to the exclusive catalytic stability of the holey IrNi nanosheets and its good compatibility with dimethyl sulfoxide-based electrolyte. Our research provides novel insights into the design of robust and freestanding porous cathodes for high energy density Li-O 2 batteries.

25 ENERGY STORAGE↗
DOE OSTI2024

Simulation of Li-pellet triggered ELMs in EAST with an impurity model implemented under BOUT++ framework

A simple impurity model has been developed under the BOUT++ framework to investigate the Li-pellet triggered edge localized mode (ELM) in EAST configuration. The present impurity model decouples the ion pressure enhancement effect (IPEE) (which affects radial E X B flow shear and gyro-viscosity of deuterium ions and is implicitly included in our previous work) to make the simulation of Li pellet injection more physically reasonable. In addition, the present impurity model also includes the impurity equilibrium effect (IEE) (which induces modifications on vorticity and gyro-viscosity). The simulation results show that without IPEE a turbulent ELM induced by Li pellet is triggered by multiple peeling-ballooning modes (PBMs) rather than by a single dominant mode, and the simultaneous growth of multiple modes is conducive to reducing the time for pedestal entering the energy loss state. When a turbulent ELM occurs, the nonlinearly dominant modes undergo a secondary fast growth during fast crash phase. The finding explains the secondary increase of D α emission observed in the DIII-D Li injection experiments. During the evolution of a turbulent ELM, the continuous pedestal collapse dominates the pedestal energy loss in turbulent transport phase; however, in saturation phase, the stabilizing effects on PBMs (n ≠ 0) by n = 0 mode and radial E X B flow shear within the steepest gradient region are more prominent. It is also found that with IEE and without IPEE, the size threshold of ELM triggering and the magnitude of ELM sizes both show a good agreement with EAST and DIII-D experimental observations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Materials Data on Li(CuO2)2 by Materials Project

Li(CuO2)2 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Li is bonded to four equivalent O atoms to form LiO4 tetrahedra that share corners with twelve equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Li–O bond lengths are 1.99 Å. Cu is bonded to six equivalent O atoms to form CuO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six equivalent CuO6 octahedra. All Cu–O bond lengths are 1.97 Å. O is bonded to one Li and three equivalent Cu atoms to form a mixture of distorted edge and corner-sharing OLiCu3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(PrGe3)2 by Materials Project

LiPr2Ge6 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight Ge atoms. There are four shorter (2.46 Å) and four longer (2.53 Å) Li–Ge bond lengths. Pr is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Pr–Ge bond distances ranging from 3.08–3.39 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to six equivalent Pr and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.63 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Li and two equivalent Pr atoms. In the third Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Li and two equivalent Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(YbGe)4 by Materials Project

Yb4LiGe4 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li is bonded in a T-shaped geometry to three Ge atoms. There are a spread of Li–Ge bond distances ranging from 2.77–2.94 Å. There are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.97–3.10 Å. In the second Yb site, Yb is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Yb–Ge bond distances ranging from 3.08–3.50 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Li, six Yb, and one Ge atom. The Ge–Ge bond length is 2.49 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to seven Yb and one Ge atom. The Ge–Ge bond length is 2.55 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to one Li, six Yb, and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(TiSe2)3 by Materials Project

Li(TiSe2)2TiSe2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Li(TiSe2)2 sheet oriented in the (0, 0, 1) direction and one TiSe2 sheet oriented in the (0, 0, 1) direction. In the Li(TiSe2)2 sheet, Li1+ is bonded to six equivalent Se2- atoms to form LiSe6 octahedra that share corners with twelve equivalent TiSe6 octahedra, edges with six equivalent LiSe6 octahedra, and faces with two equivalent TiSe6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Li–Se bond lengths are 2.69 Å. Ti+3.67+ is bonded to six Se2- atoms to form TiSe6 octahedra that share corners with six equivalent LiSe6 octahedra, edges with six equivalent TiSe6 octahedra, and a faceface with one LiSe6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are three shorter (2.55 Å) and three longer (2.61 Å) Ti–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent Ti+3.67+ atoms to form a mixture of distorted edge and corner-sharing SeLi3Ti3 pentagonal pyramids. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.67+ atoms. In the TiSe2 sheet, Ti+3.67+ is bonded to six equivalent Se2- atoms to form edge-sharing TiSe6 octahedra. All Ti–Se bond lengths are 2.57 Å. Se2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(YSi)2 by Materials Project

Li(YSi)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Li is bonded in a distorted square co-planar geometry to four equivalent Si atoms. All Li–Si bond lengths are 2.86 Å. Y is bonded in a 6-coordinate geometry to six equivalent Si atoms. There are two shorter (2.93 Å) and four longer (3.02 Å) Y–Si bond lengths. Si is bonded in a 9-coordinate geometry to two equivalent Li, six equivalent Y, and one Si atom. The Si–Si bond length is 2.39 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(Mg2Si)2 by Materials Project

Li(Mg2Si)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. All Li–Mg bond lengths are 2.84 Å. Mg is bonded in a 6-coordinate geometry to two equivalent Li and four Si atoms. There are two shorter (2.77 Å) and two longer (2.84 Å) Mg–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. In the second Si site, Si is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(MoSe)3 by Materials Project

Li(MoSe)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Li is bonded in a trigonal planar geometry to three equivalent Se atoms. All Li–Se bond lengths are 2.58 Å. Mo is bonded in a distorted see-saw-like geometry to six equivalent Mo and four equivalent Se atoms. There are two shorter (2.67 Å) and four longer (2.74 Å) Mo–Mo bond lengths. There are a spread of Mo–Se bond distances ranging from 2.63–2.72 Å. Se is bonded in a 1-coordinate geometry to one Li and four equivalent Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(NdSi)2 by Materials Project

Li(NdSi)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Li is bonded in a distorted square co-planar geometry to four equivalent Si atoms. All Li–Si bond lengths are 3.00 Å. Nd is bonded in a 6-coordinate geometry to six equivalent Si atoms. There are two shorter (3.03 Å) and four longer (3.11 Å) Nd–Si bond lengths. Si is bonded in a 9-coordinate geometry to two equivalent Li, six equivalent Nd, and one Si atom. The Si–Si bond length is 2.41 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(MoO2)3 by Materials Project

Li(MoO2)2MoO2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two molybdenum molecules; four water molecules; and one Li(MoO2)2 sheet oriented in the (0, 0, 1) direction. In the Li(MoO2)2 sheet, Li1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.04 Å. Mo+3.67+ is bonded in a linear geometry to two equivalent O2- atoms. Both Mo–O bond lengths are 1.81 Å. O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Mo+3.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(NO)6 by Materials Project

Li(N2O)2(NO2)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight nitrous acid molecules and four Li(N2O)2 clusters. In each Li(N2O)2 cluster, Li1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 2.03 Å. There are two inequivalent N+1.83+ sites. In the first N+1.83+ site, N+1.83+ is bonded in a distorted bent 150 degrees geometry to one N+1.83+ and one O2- atom. The N–N bond length is 1.17 Å. The N–O bond length is 1.26 Å. In the second N+1.83+ site, N+1.83+ is bonded in a single-bond geometry to one N+1.83+ atom. O2- is bonded in an L-shaped geometry to one Li1+ and one N+1.83+ atom.

36 MATERIALS SCIENCE↗