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At least 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Hollow-structured Ni-N-C catalysts for highly selective CO 2 electroreduction

Atomically dispersed single-atom catalysts have emerged as promising non-precious catalyst alternatives to expensive Ag and Au catalysts for electrochemical CO 2 reduction reaction (CO 2 RR). In particular, nickel-nitrogen-carbon (Ni-N-C) catalysts have demonstrated a high faradaic efficiency (FE) toward CO formation at low overpotentials. Nonetheless, the exact nature of Ni active sites under CO 2 RR remains elusive and conventional Ni-N-C catalysts are limited by microporosity and low density of Ni single atoms, hindering performance in CO 2 electrolyzers. Here, we report the synthesis of hollow-structured Ni-N-C ( hs -Ni-N-C) catalysts via a post-synthesis modification (PSM) strategy using partial ligand exchange of 2-methylimidazole with 3-amino-1,2,4-triazole. This approach enables the formation of a hollow structure, resulting in more than a twofold increase in Ni atom density compared to regular Ni-N-C (r-Ni-N-C). In a zero-gap CO 2 electrolyzer, the optimized hs -Ni-N-C allows for achieving an FE CO of 97% at a current density of > 100 mA cm⁻ 2 , while maintaining high CO selectivity with stable performance over 100 h at 2.5 V. hs-Ni-N-C shows a more than sevenfold increase in the CO partial current density relative to r-Ni-N-C resulting from the combined effects of a higher density of Ni single-atom sites, improved kinetics, and lower transport resistance under the operating conditions, as indicated by electrochemical impedance spectra and distribution of relaxation times analysis. Operando high energy-resolution X-ray absorption spectroscopy (XAS) reveals that atop-bonded CO on Ni single sites induces dynamic transformations of the Ni–N coordination environment, leading to a symmetric coordination structure of hs -Ni-N-C. Under CO 2 RR, the catalysts undergo a more pronounced structural change and form a minor fraction of Ni nanoparticles. Density functional theory calculations are consistent with the XAS results and provide molecular insights showing that the interplay between protonation and CO adsorption leads to adsorbate-induced restructuring of the Ni single atom. This work demonstrates the synergistic role of hollow structure and high-density Ni atoms in governing CO 2 RR selectivity and provides mechanistic insights into the structural dynamics of single-atom catalysts under operating conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Tailoring the structural durability and proton conductivity of electrolytes for highly fuel-flexible and reversible ceramic cells

A durable and high ionic conducting electrolyte is critical for achieving fuel-flexible and reversible protonic ceramic cells (PCCs) at reduced temperatures since the developed electrolyte materials are vulnerable to steam, CO 2 , or coking deterioration. Here, we report a fast-conducting electrolyte material BaZr 0.06 Ce 0.7 Y 0.06 Yb 0.06 Hf 0.06 Gd 0.06 O 3−δ (BZCYYbHG), demonstrating excellent durability against CO 2 and H 2 O under the realistic electrolysis operations, and a high conductivity of 0.017 S cm −1 at 550 °C for lowering the PCC operating temperature. Further, density functional theory calculations indicate that the higher configurational entropy of mixing at the B-site cations slightly reduces the hydrogen adsorption energy, suggesting a higher incorporation rate of protons or hydrogen atoms into the electrolyte bulk. Ultimately, single cells with the BZCYYbHG electrolyte deliver peak power densities of 1.39, 1.12, and 0.7 W cm −2 in H 2 , NH 3 , and wet CH 4 at 550 °C with promising durability. In addition, the PCCs achieve a current density of −1.61 A cm −2 at 1.3 V and 550 °C with a high faradaic efficiency of 91.3% at −0.5 A cm −2 , enabling stable operations in steam electrolysis mode under humid air (30% H 2 O), wet air containing CO 2 (up to 10%), and reversible cycling.

25 ENERGY STORAGE↗
DOE OSTI2024

Factors influencing quantum evaporation of helium from polar semiconductors from first principles

While there is much indirect evidence for the existence of dark matter (DM), to date it has evaded detection. Current efforts focus on DM masses over ~GeV—to push the sensitivity of DM searches to lower masses, new DM targets and detection schemes are needed. In this work, we focus on the latter—a novel detection scheme recently proposed to detect 10–100 meV phonons in polar target materials. Previous work showed that well-motivated models of DM can interact with polar semiconductors to produce an athermal population of phonons. This new sensing scheme proposes that these phonons then facilitate quantum evaporation of 3 He from a van der Waals film deposited on the target material. However, a fundamental understanding of the underlying process is still unclear, with several uncertainties related to the precise rate of evaporation and how it can be controlled. In this work, we use ab initio density functional theory calculations to compare the adsorption energies of helium atoms on a polar target material, sodium iodide, to understand the underlying evaporation physics. We explore the role of surface termination, monolayer coverage, and elemental species on the rate of He evaporation from the target material. Using this, we discuss the optimal target features for He-evaporation experiments and their range of tunability through chemical and physical modifications such as applied field and surface termination.

36 MATERIALS SCIENCE↗
DOE OSTI2024

ETHOS: An automated framework to generate multi-fidelity constitutive data tables and propagate uncertainties to hydrodynamic simulations

Accurate constitutive data, such as equations of state and plasma transport coefficients, are necessary for reliable hydrodynamic simulations of plasma systems such as fusion targets, planets, and stars. Here, we develop a framework for automatically generating transport-coefficient tables using a parameterized model that incorporates data from both high-fidelity sources (e.g., density functional theory calculations and reference experiments) and lower-fidelity sources (e.g., average-atom and analytic models). The framework incorporates uncertainties from these multi-fidelity sources, generating ensembles of optimally diverse tables that are suitable for uncertainty quantification of hydrodynamic simulations. We illustrate the utility of the framework with magnetohydrodynamic simulations of magnetically launched flyer plates, which are used to measure material properties in pulsed-power experiments. We explore how changes in the uncertainties assigned to the multi-fidelity data sources propagate to changes in simulation outputs and find that our simulations are most sensitive to uncertainties near the melting transition. The presented framework enables computationally efficient uncertainty quantification that readily incorporates new high-fidelity measurements or calculations and identifies plasma regimes where additional data will have high impact.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

UOTe: Kondo‐Interacting Topological Antiferromagnet in a Van der Waals Lattice

Since the initial discovery of 2D van der Waals (vdW) materials, significant effort has been made to incorporate the three properties of magnetism, band structure topology, and strong electron correlations—to leverage emergent quantum phenomena and expand their potential applications. However, the discovery of a single vdW material that intrinsically hosts all three ingredients has remained an outstanding challenge. Here, in this work, the discovery of a Kondo-interacting topological antiferromagnet is reported in the vdW 5f electron system UOTe. It has a high antiferromagnetic (AFM) transition temperature of 150 K, with a unique AFM configuration that breaks the combined parity and time reversal (PT) symmetry in an even number of layers while maintaining zero net magnetic moment. This angle-resolved photoemission spectroscopy (ARPES) measurements reveal Dirac bands near the Fermi level, which combined with the theoretical calculations demonstrate UOTe as an AFM Dirac semimetal. Within the AFM order, the presence of the Kondo interaction is observed, as evidenced by the emergence of a 5ƒ flat band near the Fermi level below 100 K and hybridization between the Kondo band and the Dirac band. The density functional theory calculations in its bilayer form predict UOTe as a rare example of a fully-compensated AFM Chern insulator.

36 MATERIALS SCIENCE↗
DOE OSTI2025

A noncollinear density functional theory ansatz for the phononic and thermodynamic properties of α -Pu

Plutonium's phase diagram is host to complex structures and interactions that make the description of its ground state properties elusive. Using all-electron density functional theory calculations, we study the thermodynamic properties of α-Pu. To do this, we build on recent work in the literature by introducing a novel noncollinear magnetic ansatz for α-Pu's ground state. We show that the noncollinear ansatz improves the description of the experimental phonon density of states, heat capacity, and thermal expansion over previous results obtained with a collinear ansatz. Here, despite lacking a bond-equivalent picture of the bonding, these new results for α-Pu, along with recent results on δ-Pu, demonstrate the efficacy of noncollinear ansatzes for the description of plutonium.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Surface structure of Sn doped β-Ga 2 O 3 (010) p(1×1) studied by quantitative low energy electron diffraction

Here, we have studied the surface structure of a single crystal β-Ga 2 O 3 (010) using quantitative Low Energy Electron Diffraction (LEED) and X-ray photoelectron spectroscopy (XPS). The XPS measurements show spectra typical of stoichiometric Ga 2 O 3 with a clean surface. LEED consistently shows a p(1x1) pattern, free of surface reconstruction. Quantitative LEED I(V) curves are acquired for 41 distinct diffraction spots. The experimental I(V) curves are compared to simulations over the first five layers. The best fits to the experimental LEED I(V) curves acquired at all diffraction spots are then used to calculate the interplanar relaxation and atomic rumpling. Significant atomic rumpling and interplanar relaxation are found over the first 5 atomic layers. As a result of rumpling a polarization of ~ 2 μC/cm 2 develops in the topmost surface layer. The structural results are in good agreement with previous density functional theory calculations and experimental X-ray photoelectron diffraction.

36 MATERIALS SCIENCE↗
DOE OSTI2026

MnRhBi3: A Cleavable Antiferromagnetic Metal

This dataset contains DFT input and output files supporting the theoretical modeling in the associated publication (Chem. Mater. 2024, 36, 11306-11316). The calculations characterize MnRhBi3, an orthorhombic (Cmmm) van der Waals-layered intermetallic compound that cleaves easily between neighboring Bi layers. The dataset is organized into three calculation types: (i) Bulk: Structural relaxations of the periodic MnRhBi3 crystal in antiferromagnetic (AFM) and ferromagnetic (FM) configurations, using the vdW-DF-optB86b functional. These provide the equilibrium lattice constants, magnetic energy differences (AFM is 0.5 meV/f.u. lower than FM), and magnetic moments (4.4 µB/Mn, 0.17 µB/Rh, 0.18 µB/Bi) reported in Table 1 of the main text. (ii) Slab: Same magnetic configurations computed with an 18 Ang vacuum layer introduced between Bi layers, used to calculate the cleavage energy Ec = 0.56 J/m2 (AFM) and 0.57 J/m2 (FM), establishing MnRhBi3 as a van der Waals-layered material comparable to graphite, MoS2, and CrI3. (iii) ELF: Single-point calculation on the relaxed bulk AFM geometry with LELF=.TRUE., producing the ELFCAR file used to generate electron localization function isosurfaces and contour maps (Fig. 2, main text) showing Bi lone pairs directed into the van der Waals gaps. All folders contain CONTCAR, INCAR, KPOINTS, OUTCAR, and POSCAR. The ELF/ folder additionally contains ELFCAR. Calculations were performed using VASP 6.3.2 with PBE + vdW-DF-optB86b, PAW potentials, and an energy cutoff of 800 eV.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Conformal high-entropy oxide coatings enable fast and durable surface oxygen reactions

Developing active and durable air electrodes for efficient oxygen reactions is challenging for protonic ceramic cells (PCCs), especially at temperatures below 550°C. Here, in this study, we report a rationally designed conformal coating with a high-entropy PrNi 0.2 Mn 0.2 Co 0.2 Fe 0.2 Cu 0.2 O 3−δ (PNMCFC) perovskite structure on the surface of a state-of-the-art PrBaCo 2 O 5+δ (PBC) air electrode. The formed hybrid air electrode (PNMCFC-PBC) shows faster surface oxygen kinetics and a more stable phase structure in high-humidity air than the bare PBC electrode. Further density functional theory calculations suggest that the conformal coating mitigates Ba segregation at the interface and improves oxygen-related reactions, enhancing overall stability and electrocatalytic performance. The cells with the developed hybrid electrodes show encouraging electrochemical performance at 550°C: a polarization resistance of 0.72 Ω cm 2 , a peak power density of 1.30 W cm −2 , an electrolysis current density of −1.36 A cm −2 at 1.3 V, and reasonable operating stabilities (∼200 h at 550°C).

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2024

Bidentate Lewis Base Ligand-Mediated Surface Stabilization and Modulation of the Electronic Structure of CsPbBr 3 Perovskite Nanocrystals

The desorption of conventional ligands from the surface of halide perovskite nanocrystals (NCs) often causes their structural instability and the deterioration of the optoelectronic properties. To address this challenge, we present an approach of using a bidentate Lewis base ligand, namely, 1,4-bis(diphenylphosphino)butane (DBPP), for the synthesis of CsPbBr 3 NCs. The phosphine group of DBPP has a strong interaction with PbBr 2 precursor, forming a highly crystalline intermediate complex during the reaction. In the presence of oleic acid, the uncoordinated phosphine group of DBPP is converted into the phosphonium cation, which strongly binds with the surface bromide of the formed CsPbBr 3 NCs through hydrogen bonding. Density functional theory calculations suggest that DBPP can strongly bind to the undercoordinated lead and surface bromide ions of CsPbBr 3 NCs through its unprotonated and protonated phosphine groups, respectively. The robust binding of DBPP with the surface of perovskite NCs helps to preserve their structural integrity under various environmental stresses. Moreover, the electron density and energy levels are regulated in DBPP-capped CsPbBr 3 NCs via the efficient transfer of electrons from the ligands to the NCs, resulting in their improved photocatalytic CO 2 reduction performance. Furthermore, our study highlights the potential of using bidentate ligands to stabilize the surface of perovskite NCs and modulate their optical and electronic properties.

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

Strong Coupling of Iridium and Boron–Carbon-Nitride Support for Enhanced Acidic Water Oxidation

Supporting iridium (Ir)-based materials on stable and suitable substrates is an efficient strategy to improve their catalytic performance for the oxygen evolution reaction (OER) in harsh acidic environments. Herein, we report a series of Ir catalysts supported on boron–carbon-nitride (BCN), denoted as Ir/BCN. Detailed experiments combined with density functional theory calculations demonstrate strong interactions between Ir nanoparticles (NPs) and the BCN support, significantly contributing to the improved OER performance. Among the synthesized catalysts, the Ir/BCN-75 catalyst outperforms commercial Ir black and IrO 2 in both half-cell and proton exchange membrane water electrolysis (PEMWE) tests. Specially, the Ir/BCN-75 catalyst achieves a high current density of 2.94 A cm –2 at 1.9 V with a low Ir loading of 0.26 mg cm –2 in PEMWE measurements, exceeding most Ir-based catalysts reported to date. The BCN support interacts strongly with Ir, wherein Ir–N bonding directs the Ir NP growth and enhances electrocatalytic activity, while Ir–B bonding contributes to the stability of the Ir/BCN catalyst.

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

Coherent phonon pairs and rotational symmetry breaking of charge density wave order in the kagome superconductor CsV 3 Sb 5

Here, in this work we perform ultrafast time-resolved reflectivity measurements to study the symmetry breaking in the charge-density wave (CDW) phase of CsV 3 ⁢Sb 5 . By extracting the coherent phonon spectrum in the CDW phase of CsV 3 ⁢Sb 5 , we discover close phonon pairs near 1.3 THz and 3.1 THz, as well as a new mode at 1.84 THz. The 1.3 THz phonon pair and the 1.84 THz mode are observed up to the CDW transition temperature. Combining density-functional theory calculations, we show that these phonon pairs arise from the coexistence of Star of David and inverse Star of David distortions combined with sixfold rotational symmetry breaking. An anisotropy in the magnitude of transient reflectivity change is also revealed at the onset of CDW order. Our results thus indicate broken sixfold rotational symmetry in the charge-density wave state of CsV 3⁢ Sb 5 , along with the absence of nematic fluctuation above 𝑇 CDW . Meanwhile, the measured coherent phonon spectrum in the CDW phase of CsV 3 ⁢Sb 5−𝑥 ⁢Sn 𝑥 with 𝑥 = 0.03–0.04 matches the staggered inverse Star of David with interlayer 𝜋 phase shift. This CDW structure contrasts with undoped CsV3⁢Sb5 and explains the evolution from a phonon pair to a single mode at 1.3 THz by 𝑥 = 0.03–0.04 Sn doping.

Deng, Qinwen [Univ. of Pennsylvania, Philadelphia,↗
DOE OSTI2024

Computational descriptor for electrochemical currents of carbon dioxide reduction on Cu facets

Computation screening is crucial for designing efficient electrochemical catalysts for carbon dioxide (CO 2 R) reduction that produce valuable hydrocarbons and oxygenates. In this work, leveraging density functional theory calculations for the CO adsorption energy ΔE CO on seventeen Cu terminations, we discover a strong linear correlation between ΔE CO and the experimentally measured CO 2 R electrochemical currents (ACS Catal. 2022, 12, 11, 6578–6588). Examining ab initio thermodynamics of early critical intermediates CO*, COH*, and CHO*, we find that CO* → CHO* is the thermodynamically controlling step. Beyond the general CO adsorption energy that only shows a linear trend with CO 2 R activity, we show that the reaction free energy of CO* → CHO* is the descriptor for the overall CO 2 R activity for Cu facets, as it displays a volcano relationship with the experimental current. Importantly, we show that high step and kink density of the Cu terminations not only enhances CO adsorption strength but also modulates the CO* → CHO* pathway, as respectively exemplified in the (941) and (741) facets. In addition, we explain that the high activity of (741) is due to its relatively low hydrogen evolution reaction activity compared with the other Cu surfaces.

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

Nernst power factor and figure of merit in the compensated semimetal ScSb

Recently, topological semimetals have emerged as strong candidates for solid-state thermomagnetic refrigerators due to their enhanced Nernst effect. This enhancement arises from the combined contributions of the Berry-curvature-induced anomalous Nernst coefficient associated with topological bands and the normal Nernst effect resulting from synergistic electron-hole compensation. Generally, these two effects are intertwined in topological semimetals, making it challenging to evaluate them independently. Here, we report the observation of a high Nernst effect in the electron-hole compensated semimetal ScSb with topologically trivial electronic band structures. Remarkably, we find a high maximum Nernst power factor of 𝑃⁢𝐹 𝑁 ∼ 35 × 10 −4 W m −1 K −2 in ScSb. The Nernst thermopower (𝑆 𝑥⁢𝑦 ) exhibits a peak of ∼ 47 µ⁢V/K at 12 K and 14 T, yielding a Nernst figure of merit (𝑧 𝑁 ) of ∼ 28 × 10 −4 K −1 . Notably, despite its trivial electronic band structure, both the 𝑃⁢𝐹 𝑁 and 𝑧 𝑁 values of ScSb are comparable to those observed in topological semimetals with Dirac band dispersions. In conclusion, the origin of the large Nernst signal in ScSb is explained by compensated electron and hole carriers, through Hall resistivity measurements, angle-resolved photoemission spectroscopy, and density functional theory calculations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Design of biphenylene-derived tunable dirac materials

The exploration of carbon allotropes has unveiled a series of two-dimensional (2D) materials with unique electronic and mechanical properties, yet the need for stable structures with tailored electronic properties persists. Here, in this study, we introduce a new class of 2D carbon allotropes derived from the biphenylene network (BPN), incorporating acetylenic linkages to tune their structural and electronic characteristics. Through density functional theory calculations, we identified ten novel BPN-derived structures that exhibit both energetic and dynamic stability, confirmed by cohesive energy and phonon spectrum analyses. Among them, BPN-02 and BPN04 are metallic, featuring critically-tilted type-III Dirac cones under ~ 5 % biaxial strain, while BPN-22 is a semiconductor with a band gap of 0.95 eV and exhibits highly anisotropic carrier mobility. Additionally, these structures demonstrate significant anisotropy in their elastic properties, further distinguishing them from other 2D carbon materials like graphene. Our findings suggest that these novel BPN-based structures have strong potential for next-generation electronic and optoelectronic applications, providing new avenues for the design and synthesis of advanced carbon materials.

2D carbon allotropes↗
DOE OSTI2025

Environmental controls on the kinetics of iron-sulfur cluster nucleation and nanoparticle formation

Anoxic, sulfidic conditions have been prevalent since the early Proterozoic and favor aqueous iron-sulfur (FeS aq ) clusters as a major fraction of the soluble, reduced iron and sulfur pool. FeS aq cluster formation and nucleation is driven by the high affinity between ferrous iron (Fe(II)) and sulfide (HS − ), ultimately yielding particles that precipitate as iron sulfide minerals. FeS aq clusters were recently shown to be bioavailable sources of iron and sulfur for a variety of anaerobes, yet little is known of the factors that influence the kinetics of their formation and nucleation. Here we apply computational and spectroscopic approaches to investigate the dynamics of FeS aq nucleation, cluster growth, precipitation, and redissolution as a function of Fe(II)/HS − concentration, temperature, and pH. Experiments were conducted under excess HS − to mimic euxinic conditions common to contemporary anaerobic aquatic ecosystems and those of the Proterozoic. Density functional theory calculations reveal the key role of water oxygen-iron interactions in stabilizing small FeS aq clusters and promoting solubility. Dynamic light scattering revealed a concentration-dependent increase in the kinetics of FeS aq nucleation and cluster aggregation. Increasing temperature promoted FeS aq cluster nucleation and aggregation while also enhancing dissolution. Alkaline pH also promoted FeS aq nucleation and cluster aggregation. At 25 °C, pH 7.0, and at reactant concentrations of 30 µM, FeS aq clusters < 10 nm in diameter remained in solution for > 2 h. These results underscore the importance of temperature, pH, and reactant concentration in the kinetics of FeS aq nucleation and cluster growth that, in turn, influence their bioavailability in anaerobic ecosystems.

Aquatic ecosystems↗
DOE OSTI2025

Intercalation induced quasi-freestanding layer in TiSe 2

Angle-resolved photoemission spectroscopy is employed to study the electronic structure of bulk TiSe 2 before and after doping with potassium impurities. A splitting in the conduction band into two branches is observed after room-temperature deposition. The splitting energy increases to approximately 130 meV when the sample is cooled to 40 K. One branch exhibits a nondispersive two-dimensional feature, while the other shows the characteristics of three-dimensional bulk band dispersion. Core-level spectroscopy suggests that the K impurities predominantly occupy the intercalated sites within the van der Waals gap. Furthermore, the results indicate the formation of a quasi-freestanding TiSe 2 layer. Additionally, doping completely suppresses the periodic lattice distortion in the surface region. These findings are further supported by density functional theory calculations, which compare the band structure of monolayer and bulk TiSe 2 with experimental data. Thus, the dimensional and intrinsic electronic properties of 1⁢𝑇−TiSe 2 can be controlled through the intercalation procedure used in this work.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Descriptors for Cu facets for CO2 reduction reaction activity

Computation screening is crucial for designing efficient electrochemical catalysts for carbon dioxide (CO2R) reduction to valuable hydrocarbons and oxygenates. Herein, leveraging density functional theory calculations of the CO adsorption energy ΔE_CO on seventeen Cu terminations, we discover a strong linear correlation between ΔE_CO and the recently experimentally measured CO2R electrochemical currents (ACS Catal. 2022, 12, 11, 6578–6588). Examining the ab initio thermodynamics of the early critical intermediates CO*, COH*, and CHO*, we find that CO* → CHO* is the thermodynamically preferred step, and notably shows a volcano trend with the experimental currents where the maximum CO2R current corresponds to the moderate CHO* formation energy. Importantly, we show that increasing the step and kink density of the Cu termination not only enhances CO adsorption strength but also modulates the CO* → CHO* pathway, as respectively exemplified in the (941) and (741) facets. We also explain why (741) is exceptional with high CO2R activity as measured experimentally due to its relatively low activity toward the hydrogen evolution reaction compared with the other Cu surfaces. Beyond the general CO adsorption energy that only shows a linear trend with CO2R activity, we show that the reaction CO* → CHO* free energy is a descriptor that displays a volcano relationship with the overall CO2R activity on Cu facets.

machine learning↗