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At least 919 records · Page 51
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Emergence of antiferromagnetic correlations and Kondolike features in a model for infinite layer nickelates

We report a determinant quantum Monte Carlo study of a two-band model, inspired by infinite-layer nickelates, focusing on the influence of interlayer hybridization between $3d_{x^{2}-y^{2}}$ orbitals derived from Ni (or Ni and O) in one layer and rare-earth (R) 5d orbitals in the other layer, hereafter the Ni and R layers, respectively. For a filling with one electron shared between the two layers on average, interlayer hybridization leads to “self-doped" holes in the Ni layer and the absence of antiferromagnetic ordering, but rather the appearance of spin-density and charge-density stripe-like states. As the interlayer hybridization increases, both the Ni and R layers develop antiferromagnetic correlations, even though either layer individually remains away from half-filling. For hybridization within an intermediate range, roughly comparable to the intralayer nearest-neighbor hopping t Ni , the model develops signatures of Kondo-like physics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Chemical versus physical pressure effects on the structure transition of bilayer nickelates

The observation of high-T c superconductivity (HTSC) in concomitant with pressure-induced orthorhombic-tetragonal structural transition in bilayer La 3 Ni 2 O 7 has sparked hopes of achieving HTSC by stabilizing the tetragonal phase at ambient pressure. Chemical pressure, introduced by replacing La 3+ with smaller rare-earth R 3+ has been considered as a potential route. However, our experimental and theoretical investigation reveals that such substitutions, despite causing lattice contraction, actually produce stronger orthorhombic distortions, requiring higher pressures for the structural transition. A linear extrapolation of P c versus the average size of A-site cations (<$r_A$>), yields a putative critical value of (<$r_A$>) ≈ 1.23 Å for P c ≈ 1 bar. The negative correlation between P c and (<$r_A$>) indicates that replacing La 3+ with smaller R 3+ ions is unlikely to reduce P c to ambient pressure. Instead, substituting La 3+ with larger cations like Sr 2+ or Ba 2+ might be a feasible approach. Our results provide guidance for realizing ambient-pressure HTSC in bilayer nickelates.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Spin-glass state in nickelate superconductors

Magneto-optical measurements in La 0.8 Sr 0.2 NiO 2 and Nd 0.825 Sr 0.175 NiO 2 reveal an intriguing new facet of infinite-layer nickelate superconductors: the onset of spin-glass behavior at a temperature far exceeding the superconducting critical temperature T c . This discovery sharply contrasts with copper oxide superconductors, where magnetism and superconductivity remain largely exclusive. Moreover, the magnitude and onset temperature of the polar Kerr effect in Nd 0.825 Sr 0.175 NiO 2 fabricated on SrTiO 3 and (LaAlO 3 ) 0.3 (Sr 2 TaAlO 6 ) 0.7 substrates differ dramatically, while T c does not.

FOS: Physical sciences↗
DOE OSTI2025

Low-nickel cathode chemistry for sustainable and high-energy lithium-ion batteries

The transition to sustainable energy storage demands lithium-ion batteries with high energy density and reduced reliance on critical metals such as nickel (Ni), yet current strategies to increase capacity have largely depended on raising Ni content, leading to escalating supply risks, rising costs and sustainability concerns. More critically, Ni-rich cathodes suffer from rapid electrochemical degradation driven by structural instability, creating an insurmountable trade-off between capacity and cycle life. Here, in this study, we introduce a low-Ni chemistry cathode, Li(Li 0.05 Ni 0.57 Mn 0.31 Co 0.07 )O 2 , with a radial phase integration design that overcomes these limitations, enabling a remarkable Ni usage reduction (Ni < 0.6) while demonstrating high capacity (215 mAh g −1 ) and markedly improved cyclability (~97% retention over 400 cycles) compared to conventional high-Ni cathodes (Ni = 0.8). Advanced X-ray and electron microscopy analyses reveal that the designed cathode exhibits a highly reversible oxygen anionic redox, benefiting from a structurally stable surface and minimizing irreversible phase transitions. Moreover, the integrated structure substantially mitigates lattice strain and improves mechanical stability even under harsh conditions. In conclusion, this advance offers a general design principle for developing next-generation cathodes that combine resource efficiency with long-term electrochemical reliability.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Nickel catalysts for affordable fuel cells

Hydrogen oxidation reactions in hydroxide exchange membrane fuel cells have slow kinetics. Further, switching from platinum group metal (PGM) electrocatalysts to those that are PGM-free is a challenging task as the latter are prone to oxidation. Now, stable and active nickel–molybdenum–niobium catalysts are introduced for this type of fuel cell.

25 ENERGY STORAGE↗
DOE OSTI2023

Correlation-temperature phase diagram of prototypical infinite layer rare earth nickelates

The discovery of superconductivity in hole-doped infinite layer nickelates, RNiO 2 (R = Nd, Pr, La) has resulted in sustained interest in the field. A definitive picture of low-energy many-body states has not yet emerged. Here we provide insights into the low-energy physics, based on our embedded dynamical mean-field theory calculations, and propose a correlation (U)-temperature (T) phase diagram. The key features are a low-T Fermi liquid (FL) phase, a high-T Curie-Weiss regime, and an antiferromagnetic phase in a narrow U-T region. We associate the onset of the FL phase with partial screening of Ni-d moments; however, full screening occurs at lower temperatures. This may be related to insufficiency of conduction electrons to effectively screen the Ni-d moments, suggestive of Nozieres Exhaustion Principle. Our results suggest that RNiO 2 are in the paramagnetic state, close to an antiferromagnetic dome, making magnetic fluctuations feasible. This may be consequential for superconductivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Nickel(ii)-methyl complexes adopting unusual seesaw geometries

Here, we report four-coordinate nickel(II)-methyl complexes of tris-carbene borate ligands which adopt rare seesaw geometries. Experimental and computational results suggest the structural distortion from threefold symmetry results from a combination of electronic stabilization of the singlet state, strong field donors, and constrained angles from the chelating ligand.

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

Reforming of methane with carbon dioxide over cerium oxide promoted nickel nanoparticles deposited on 4-channel hollow fibers by atomic layer deposition

Ni nanoparticles were deposited on four-channel structured α-Al2O3 hollow fibers by atomic layer deposition (ALD). CeO 2 was loaded by a liquid phase incipient wetness method to promote Ni catalysts for dry reforming of methane. For Ni/Al 2 O 3 prepared by ALD, inactive NiAl2O4 that originated from the Ni ALD process was incompletely reduced. The introduced CeO 2 was found to weaken the NiO–Al 2 O 3 interaction, free NiO from NiO–Al 2 O 3 or NiAl 2 O 4 , and improve the reducibility of NiO. The higher reducibility of NiAl 2 O 4 , tuned by CeO 2 , further activated the catalyst during DRM, because a larger proportion of NiAl 2 O 4 was gradually reduced to metallic nickel by the reaction products. The optimal catalytic performance reached a methane reforming rate of 2410 L h -1 gNi -1 at 850 °C. The CeO 2 promoted catalyst also exhibited an excellent performance after regeneration. In addition, the inhibition effect of CeO 2 on coke formation was observed, due to the enhanced CO 2 dissociative adsorption by CeO 2 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Resolving atomistic structure and oxygen evolution activity in nickel antimonates

The oxygen evolution reaction (OER) requires electrodes that are not only catalytically active, but also stable under harsh electrochemical environments to enable efficient, durable technologies. Our recent report of a stable amorphous Ni 0.5 Sb 0.5 O z OER photoanode established Ni–Sb–O as an important system for computational understanding of both the structural and catalytic behavior of these complex oxides. In the present work we show that Ni x Sb 1-x O z with x > 0.33 crystallizes into a previously unknown phase. Guided by experimental X-ray diffraction, here, we use density functional theory calculations to perform a prototype phase search to identify a broad family of stable and metastable mixed rutile and hexagonal-like phases for x = 0.33, 0.50, and 0.66 compositions. For the identified phases, we predict favorable oxygen vacancy formation energies for Ni-rich compositions under the reducing synthesis conditions which match measured Ni K-edge X-ray absorption spectra. The calculated overpotential for the most active site decreases with increasing Ni content, from 0.91 V (x = 0.33) to 0.49 V (x = 0.66), which captures the experimentally observed trend. We find the active site changes from the Ni–O–Sb bridge to a Ni–O–Ni bridge at increasing Ni concentrations, rather than the commonly studied singly under-coordinated sites. Finally, detailed Pourbaix analysis of the identified phases show excellent electrochemical stability, consistent with experimentally measured low metal ion concentrations in the electrolyte of photoelectrochemical cells. Collectively, our consideration of an ensemble of structures enables identification of the most catalytically prolific structural motifs, aiding the understanding of crystalline and amorphous catalysts and elucidating the co-optimization of activity and durability in nickel antimonates.

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

Effects of catholyte aging on high-nickel NMC cathodes in sulfide all-solid-state batteries

Sulfide solid-state electrolytes (SSEs) in all-solid-state batteries (SSBs) are recognized for their high ionic conductivity and inherent safety. The LiNi 0.8 Mn 0.1 Co 0.1 O 2 (NMC811) cathode offers a high thermodynamic potential of approximately 3.8 V vs. Li/Li + and a theoretical specific capacity of 200 mA h g −1 . However, the practical utilization of NMC811 in sulfide SSBs faces significant interfacial challenges. The oxidation instability of sulfide solid electrolytes against NMC811 and the formation of the cathode electrolyte interphase (CEI) during cycling lead to degradation and reduced cell performance. Volumetric changes in NMC during lithiation and de-lithiation can also cause detachment from sulfide electrolytes or internal particle cracking. Despite extensive galvanostatic cycling studies to address the issues, the calendar life of sulfide SSBs remains poorly understood. Here, we systematically studied the effects of four different catholytes on the calendar aging of LiNbO 3 (LNO)-coated NMC811, including Li 6 PS 5 Cl (LPSCl), Li 3 InCl 6 –Li 6 PS 5 Cl (LIC–LPSCl), Li 3 YCl 6 –Li 6 PS 5 Cl (LYC–LPSCl), and Li 10 GeP 2 S 12 (LGPS). Our results indicate that LPSCl provides optimal capacity retention when stored at high state-of-charge (SOC) at room temperature, but the LIC–LPSCl cathode shows significant capacity degradation and chemical incompatibility. We also established an effective electrochemical calendar aging testing protocol to simulate daily usage, enabling quick inference of the calendar life of SSBs. In conclusion, this new testing approach accelerates materials selection strategies for high-nickel NMC composite cathodes in sulfide SSBs.

25 ENERGY STORAGE↗
DOE OSTI2025

Electrochemical reduction of ammonia-captured CO 2 to CO over a nickel single-atom catalyst

Carbon reactive capture and conversion offers a sustainable route to valuable chemicals and fuels while aiding Green House Gas (GHG) reduction. Direct electrochemical conversion of capture solutions like bicarbonate avoids the energy demands of conventional CO 2 regeneration. Ammonium bicarbonate (NH 4 HCO 3 ) is particularly attractive due to its low decomposition temperature and ability to supply in situ CO 2 from dilute sources without requiring purified CO 2 . Meanwhile, single-atom catalysts (SACs) with nitrogen-coordinated metal sites further enhance CO 2 reduction efficiency using Earth-abundant materials. In this study, we demonstrate a nickel single-atom catalyst (Ni-SAC)-based electrolyzer that utilizes NH 4 HCO 3 as the CO 2 source, achieving significantly improved CO production performance compared to the conventional silver cathodes used in the CO 2 reduction reaction (CO 2 RR) to produce CO. The Ni-SAC cathode exhibited a Faradaic efficiency of 60.1% for CO production at −200 mA cm −2 , while the silver cathode achieved a Faradaic efficiency of only 2%, likely due to ammonium-induced poisoning. Furthermore, the integration of a customized microporous layer onto the electrode significantly increased the Faradaic efficiency from 64% to 83% at −100 mA cm −2 , emphasizing the crucial role of electrode structure optimization in enhancing CO selectivity. These findings demonstrate a sustainable and economically viable strategy for green CO production directly from CO 2 capture solutions.

30 DIRECT ENERGY CONVERSION↗