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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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23 records · Page 2

3D printing of architected sulfur cathodes with dual-site atomic catalysts for accelerated polysulfide kinetics and Li-ion transport in high areal-loading lithium–sulfur batteries

The practical deployment of lithium–sulfur batteries (LSBs) is hindered by fundamental limitations in conventional slurry-cast cathodes, including poor sulfur utilization, sluggish ion transport, and low areal capacity, particularly in thick electrodes required for high energy density. To address these challenges, we present direct ink writing (DIW) as an additive manufacturing strategy to fabricate advanced current-collector-free, 3D-printed sulfur cathodes (3DP S@CoNi-DSACs/NC) with hierarchically porous architectures that enhance lithium-ion diffusion, promote electrolyte penetration, and reduce interfacial resistance. The synergistic effects of Co/Ni dual-atom sites accelerate redox kinetics and mitigate polysulfide shuttling. As a result, the optimized 3DP cathode with a sulfur loading of 5.4 mg cm −2 demonstrated excellent rate capability, delivering a high reversible capacity of 1041.4 mAh g −1 at 1C with 85.5% capacity retention after 1000 cycles, significantly outperforming its cast counterpart. Remarkably, even at a higher sulfur loading of 8.1 mg cm −2 , the 3DP cathode maintains outstanding performance, achieving a discharge capacity of 1538.4 mAh g −1 and an areal capacity of 12.5 mAh cm −2 at 0.1C. This study not only demonstrates the functional integration of catalytically active materials into 3D printable sulfur cathode architectures but also offers a scalable and transformative platform for building high-performance LSBs beyond conventional electrode manufacturing methods.

3D electrode

Cathode-Confined Polysulfide Retention-Release Reprograms Li 2 S Deposition in High-Loading Li–S Batteries

High-loading lithium-sulfur (Li-S) cells operated with lean electrolyte are limited by polysulfide crossover to Li metal and by transport-limited liquid-solid conversion that forms passivating Li 2 S films. Here, we show that a cathode-facing separator coating of carboxylated multiwalled carbon nanotubes acts as a cathode-confined polysulfide reservoir with intermediate binding. Early in discharge it captures newly generated polysulfides at the separator interface, suppressing shuttle reactions. As polysulfides are consumed, the reservoir buffers concentration gradients and feeds reactants back to the cathode, shifting Li 2 S deposition from burst-like film growth to progressive, three-dimensional, porous formation. Synchrotron XRD and S K-edge XANES, together with Scharifker–Hills nucleation analysis and depth-of-discharge EIS/DRT, substantiate this coupled transport–reaction control. With 4.3 mg S cm -2 and E/S = 5, cells reach 4.2 mAh cm -2 and retain 90% capacity over 100 cycles at 20 °C.

25 ENERGY STORAGE

Rational Design of High-Performing Electrodes in Energy Storage Devices

Rational design of interfaces with proper physico-chemical properties is necessary to optimize the performance of electrochemical devices, which requires fundamental understanding of the interfaces. In this project, we leveraged quantum mechanical and molecular dynamics simulations as well as machine learning (ML) technique to correlate the relationships between structure and properties including ion transport and electronic structures of cathode host materials in lithium-sulfur (Li-S) and carbon anode in sodium (Na) batteries for improved electrochemical performance.

25 ENERGY STORAGE

Revisiting the Impact of Anion Selection on Sulfur Redox Reaction Kinetics for High Sulfur Loading Lithium–Sulfur Batteries

Lithium bis(trifluoromethane)sulfonimide (LiTFSI) is widely used in lithium–sulfur (Li–S) battery electrolytes due to its stability with lithium polysulfides (LiPSs) and moderate compatibility with lithium metal anodes. However, LiTFSI presents environmental concerns due to its association with per- and polyfluoroalkyl substances (PFAS), which are environmentally persistent and potentially toxic, raises sustainability concerns. This research also reveals that LiTFSI limits sulfur redox reactions (SRRs), making it less effective than other lithium salts. Additionally, some salts previously considered incompatible with Li-S systems due to their reactivity with LiPSs are demonstrated to perform effectively. For the first time, a protective, porous cathode electrolyte interphase (CEI) formed in situ through reactions between salt anions and LiPS is reported. The cells delivered a high specific capacity of 1230.8 mAh g −1 at 0.05 C with a sulfur loading of ≈6 mg cm −2 , limited lithium anode, maintaining a capacity retention of 76.2% after 100 cycles at 0.1 C. Under harsh conditions, such as high sulfur loading, lean electrolyte conditions (3 µL mg −1 ), and in anode-free cells, the cells continued to deliver outstanding capacity. This work provides valuable guidelines for understanding and selecting lithium salts to advance electrolyte design for Li–S batteries.

high loading batteries

Mechanisms and stability of Li dynamics in amorphous Li-Ti-P-S-based mixed ionic–electronic conductors: A machine learning molecular dynamics study

Mixed ionic–electronic conductors (MIECs) exhibit both high ionic and electronic conductivity to improve the battery performance. In this work, we investigate the mechanism and stability of transport channels in our recently developed MIEC material, amorphous Ti-doped lithium phosphorus sulfide (LPS), using molecular dynamics (MD) simulations with a 99% accurate machine-learning force field (MLFF) trained on ab initio MD data. The achieved MLFF helps efficient large-scale MD simulations on LPS with three Ti concentrations (10%, 20%, and 30%) and six temperatures (25°C to 225°C) to calculate ionic conductivity, activation energy, Li-ion transport mechanism, and configurational entropy. Results show that ionic conductivities and activation energies are consistent with our recent experimental values. Moreover, Li-ion transport occurs via free-volume diffusion facilitated by the formation of disordered Li-S polyhedra. The enhanced stability of transport channels at 10% and 20% Ti doping, compared to 0% and 30%, is observed by analyzing the vibrational and configurational entropy of these disordered Li-S polyhedra. Overall, this study highlights the utility of MLFF-based large-scale MD simulations in explaining the transport mechanism and the stability of Li-ion in Ti-doped LPS electrolyte with significant computational efficiency.

And configuration entropy