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At least 1,459 records · Page 81

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DOE OSTI2016

Tuning electrocatalytic activity of Pt monolayer shell by bimetallic Ir-M (M=Fe, Co, Ni or Cu) cores for the oxygen reduction reaction

Here, platinum monolayer electrocatalyst are known to exhibit excellent oxygen reduction reaction (ORR) activity depending on the type of substrate used. Here we demonstrate a relationship between the ORR electrocatalytic activity and the surface electronic structure of Pt monolayer shell induced by various IrM bimetallic cores (M=Fe, Co, Ni or Cu). The relationship is rationalized by comparing density functional theory calculations and experimental results. For an efficient Pt monolayer electrocatalyst, the core should induce sufficient contraction to the Pt shell leading to a downshift of the d-band center with respect to the Fermi level. Depending on the structure of the IrM, relative to that of pure Ir, this interaction not only alters the electronic and geometric structure but also induces segregation effects. Combined these effects significantly enhance the ORR activities of the Pt monolayer shell on bimetallic Ir cores electrocatalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

Core–Shell CdS–Cu 2 S Nanorod Array Solar Cells

As an earth-abundant p-type semiconductor, copper sulfide (Cu 2 S) is an attractive material for application in photovoltaic devices. However, it suffers from a minority carrier diffusion length that is less than the length required for complete light absorption. Core–shell nanowires and nanorods have the potential to alleviate this difficulty because they decouple the length scales of light absorption and charge collection. To achieve this geometry using Cu 2 S, cation exchange was applied to an array of CdS nanorods to produce well-defined CdS–Cu 2 S core–shell nanorods. Previous work has demonstrated single-nanowire photovoltaic devices from this material system, but in this work, the cation exchange chemistry has been applied to nanorod arrays to produce ensemble-level devices with microscale sizes. The core–shell nanorod array devices show power conversion efficiencies of up to 3.8%. In addition, these devices are stable when measured in air after nearly one month of storage in a desiccator. Furthermore, these results are a first step in the development of large-area nanostructured Cu 2 S-based photovoltaics that can be processed from solution.

14 SOLAR ENERGY↗

DOE OSTI2017

Reduced Magnetism in Core–Shell Magnetite@MOF Composites

Rare-earth elements (REEs) have significant commercial and military uses.1-3 However, REE extraction through conventional mining processes is expensive and feasible at only a few locations worldwide. Alternative methods are needed to produce REEs from more geographically disperse resources and in a cost effective, environmental friendly manner.4,5 Among various sources, geothermal brine, used for generating geothermal energy can possess attractive concentrations (ppb to ppm level) of REEs along with other dissolved metal ions.6 A system that can selectively trap the REEs using an existing geothermal power plant infrastructure would be an attractive additional revenue stream for the plant operator that could accelerate the development and deployment of geothermal plants in the United States and rest of the world.7,8 Here, we demonstrate a magnetic core-shell approach that can effectively extract REEs in their ionic form from aqueous solution with up to 99.99% removal efficiency. The shell, composed of thermally and chemically stable functionalized metal-organic framework (MOF), is grown over a synthesized Fe3O4 magnetic core. Magnetic susceptibility of the particles was found to decline significantly after in situ growth of a MOF shell, which resulted from oxidation of Fe2+ species of the magnetite (Fe3O4) to Fe3+ species (maghemite). The core-shell particles can be completely removed from the mixture under an applied magnetic field, offering a practical, economic, and efficient REE-removal process.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2019

Surface Chemistry, Passivation, and Electrode Performance in Core–Shell Architectures of LiCoO 2 Nanoplates

Core–shell structures offer opportunities to overcome challenges to the durability of Li-ion batteries with high energy density due to instability at the cathode/electrolyte interface. Achieving complete stability requires fundamental understanding of the role of the shell in providing passivation without compromising carrier transport, by tuning surface chemistry and structural features in a highly conformal barrier layer. Here, individual LiCoO 2 nanoplates were employed as the core, and passivating shells were grown at a tailored thickness and composition, through different Al loadings and annealing temperatures. Depending on the annealing conditions, the sub-5 nm shells were shown to vary from amorphous aluminum oxide layers to LiAl x Co 1–x O 2 gradients, resulting in an Al-rich outer layer on a Co-rich core. This control revealed the differing balance between effective minimization of redox-active Co 3+ at the surface and transport properties of the two types of shell. Based on correlations with electrode performance, the requirements in thickness of the layers were proposed to critically depend on their chemical composition, with epitaxial shells based on surface substitution being favored. As a result, the outcomes of the study simultaneously advance the ability to assemble complex oxides into heterostructures and refine the rules of design for tunable passivation through a barrier layer, so as to maximize electrode properties in practical batteries.

25 ENERGY STORAGE↗

DOE OSTI2020

Lattice Strain Measurement of Core@Shell Electrocatalysts with 4D Scanning Transmission Electron Microscopy Nanobeam Electron Diffraction

Strain engineering enables the direct modification of atomic bonding and is currently an active area of research aimed at improving electrocatalytic activity. However, directly measuring the lattice strain of individual catalyst nanoparticles is challenging, especially at the scale of a single unit cell. In this study, we quantitatively map the strain present in rhodium@platinum (core@shell) nanocube electrocatalysts using conventional aberration-corrected scanning transmission electron microscopy (STEM) and the recently developed technique of 4D-STEM nanobeam electron diffraction. We demonstrate that 4D-STEM combined with data preconditioning allows for quantitative lattice strain mapping with subpicometer precision and without the influence of scan distortions. When combined with multivariate curve resolution, 4D-STEM allows us to distinguish the nanocube core from the shell and to quantify the unit cell size as a function of distance from the core–shell interface. Our results demonstrate that 4D-STEM has significant precision and accuracy advantages in strain metrology of catalyst materials compared to aberration-corrected STEM imaging and is beneficial for extracting information about the evolution of strain in catalyst nanoparticles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

Rationalization of Au concentration and distribution in AuNi@Pt core-shell nanoparticles for oxygen reduction reaction

Improving the activity and stability of Pt-based core–shell nanocatalysts for proton exchange membrane fuel cells while lowering Pt loading has been one of the big challenges in electrocatalysis. Here, using density functional theory, we report the effect of adding Au as the third element to enhance the durability and activity of Ni@Pt core–shell nanoparticles (NPs) during the oxygen reduction reaction (ORR). Our results show that the durability and activity of a Ni@Pt NP can be finely tuned by controlling Au concentration and distribution. For a NiAu@Pt NP, the durability can be greatly promoted by thermodynamically favorable segregation of Au to replace the Pt atoms at vertex, edge, and (100) facets on the shell, while still keeping the ORR activity on the active Pt(111) shell as high as that of Ni@Pt nanoparticles. Such behavior strongly depends on a direct interaction with the Ni interlayer. The results not only highlight the importance of interplay between surface strain on the shell and the interlayer–shell interaction in determining the durability and activity but also provide guidance on how to maximize the usage of Au to optimize the performance of core–shell (Pt) nanoparticles. As a result, such understanding has allowed us to discover a novel NiAu@Pt nanocatalyst for the ORR.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Real-Time KMC Simulation of Vacancy-Mediated Intermixing in Au@Ag Octahedral Core–Cubic Shell Nanocrystals with Ab Initio-Guided Kinetics

Utilization of core–shell rather than monometallic nanocrystals (NCs) facilitates fine-tuning of NC properties for applications. However, compositional evolution via intermixing can degrade these properties prompting recent experimental studies. We develop an atomistic-level stochastic model for vacancy-mediated intermixing exploiting a formalism which allows incorporation at an ab initio density functional theory level of not just the thermodynamics of vacancy formation, but also relevant diffusion barriers for a vast number of possible local environments (in the core and in the shell, at the interface, and in the intermixed phase). This facilitates a predictive treatment and comprehensive understanding of intermixing on the relevant time scale (e.g., 10 1 –10 3 s). In contrast, previous modeling at the atomistic level utilized only unrealistic generic prescriptions of barriers or employed simplified continuum treatments. For Au@Ag octahedral core–cubic shell NCs, our modeling not only captures the experimentally observed rate or time scale for intermixing of ~100 s at 450 °C for 60 nm NCs, but also elucidates the underlying rate controlling processes and the effective intermixing barrier.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Synthesis and Characterization of Core-Shell Cu-Ru, Cu-Rh, and Cu-Ir Nanoparticles

Optimizing the use of expensive precious metals is critical to developing sustainable and low-cost processes for heterogeneous catalysis or electrochemistry. Here, we report a synthesis method that yields core-shell Cu-Ru, Cu-Rh, and Cu-Ir nanoparticles with the platinum-group metals segregated on the surface. The synthesis of Cu-Ru, Cu-Rh, and Cu-Ir particles allows maximization of the surface area of these metals and improves catalytic performance. Furthermore, the Cu core can be selectively etched to obtain nanoshells of the platinum-group metal components, leading to a further increase in the active surface area. Characterization of the samples was performed with X-ray absorption spectroscopy, X-ray powder diffraction, and ex situ and in situ transmission electron microscopy. CO oxidation was used as a reference reaction: the three core-shell particles and derivatives exhibited promising catalyst performance and stability after redox cycling. Furthermore, these results suggest that this synthesis approach may optimize the use of platinum-group metals in catalytic applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

Impact vaporization of planetesimal cores in the late stages of planet formation

We report differentiated planetesimals delivered iron-rich material to the Earth and Moon in high-velocity collisions at the end stages of accretion. The physical process of accreting this late material has implications for the geochemical evolution of the Earth–Moon system and the timing of Earth’s core formation. However, the fraction of a planetesimal’s iron core that is vaporized by an impact is not well constrained as a result of iron’s poorly understood equation of state. Here we determine the entropy in the shock state of iron using a recently developed shock-and-release experimental technique implemented at the Sandia National Laboratory Z-Machine. We find that the shock pressure required to vaporize iron is 507 (+65, -85) GPa, which is lower than the previous theoretical estimate (887 GPa) and readily achieved by the high velocity impacts at the end stages of accretion. We suggest that impact vaporization of planetesimal cores dispersed iron over the surface of the growing Earth and enhanced chemical equilibration with the mantle. In addition, the comparatively low abundance of highly siderophile elements in the lunar mantle and crust can be explained by the retention of a smaller fraction of vaporized planetesimal iron on the Moon, as compared with Earth, due to the Moon’s lower escape velocity.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2026

Dynamic strength of iron under pressure-temperature conditions of Earth’s inner core

Iron (Fe) is a primary constituent of terrestrial planetary cores, yet its rheological properties under extreme conditions remain uncertain. Here we present direct measurements of Fe strength at 310-430 GPa pressures and 3700-5800 K temperatures, obtained using Rayleigh-Taylor (RT) instability experiments at the National Ignition Facility. Single-crystal α-Fe samples with [001] and [111] orientations are shock-ramp compressed past the α-ε transition along paths approaching Earth’s inner core conditions. We find that ε-Fe derived from [001] α-Fe is consistently stronger (11-20 GPa) than that from [111] α-Fe (8-18 GPa), contrary to the trend at ambient conditions. Large-scale molecular dynamics simulations reproduce this atypical strength anisotropy and attribute it to microstructural evolution during the phase transition and subsequent ε-phase plasticity. Ripple growth analysis further constrains viscosities of 100-170 Pa·s under the driven conditions. Our results provide experimental benchmarks for Fe rheology at inner-core conditions, with implications for seismic anisotropy and the geodynamo.

Condensed-matter physics↗

DOE OSTI2015

Vertically aligned P(VDF-TrFE) core-shell structures on flexible pillar arrays

PVDF and P(VDF-TrFE) nano- and micro- structures are widely used due to their potential applications in several fields, including sensors, actuators, vital sign transducers, and energy harvesters. In this study, we developed vertically aligned P(VDF-TrFE) core-shell structures using high modulus polyurethane acrylate (PUA) pillars as the support structure to maintain the structural integrity. In addition, we were able to improve the piezoelectric effect by 1.85 times from 40 ± 2 to 74 ± 2 pm/V when compared to the thin film counterpart, which contributes to the more efficient current generation under a given stress, by making an effective use of the P(VDF-TrFE) thin top layer as well as the side walls. We attribute the enhancement of piezoelectric effects to the contributions from the shell component and the strain confinement effect, which was supported by our modeling results. We envision that these organic-based P(VDF-TrFE) core-shell structures will be used widely as 3D sensors and power generators because they are optimized for current generations by utilizing all surface areas, including the side walls of core-shell structures.

30 DIRECT ENERGY CONVERSION↗

DOE OSTI2017

Core–shell-structured Li 3 V 2 (PO 4 ) 3 –LiVOPO 4 nanocomposites cathode for high-rate and long-life lithium-ion batteries

A facile strategy has been developed to construct unique core–shell-structured Li 2.7 V 2.1 (PO 4 ) 3 nanocomposites with a Li 3 V 2 (PO 4 ) 3 core and LiVOPO 4 shell by using nonstoichiometric design and high-energy ball milling (HEBM) treatment. The HEBM treatment supplies enough energy to drive the excess V atoms to the surface to form a V-enriched shell. Such kind of cathode can deliver a high reversible capacity of 131.5 mAhg $-$1 at 0.5 C, which is close to the theoretical capacity (133 mAhg $-$1 in 3.0–4.3 V). Even at 20 C, it still delivers an excellent discharge capacity of 116.3 mAhg $-$1 , and a remarkable capacity of 111.0 mAhg $-$1 after 1000 cycles, corresponding to an ultra-small capacity-loss of 0.0046% per cycle. Finally, the significantly improved high-rate electrochemical performance can be attributed to the active shell of LiVOPO 4 , which not only efficiently facilitates the electron and Li + ion transport during cycling processes, but also accommodates more Li+ ions to effectively compensate the capacity loss of the core.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2020

Semiconductor to Topological Insulator Transition Induced by Stress Propagation in Metal Dichalcogenides Core-Shell Lateral Heterostructures

Polymorphic phase transition is an important route for engineering the properties of two-dimensional materials. Heterostructure construction, on the other hand, not only allows the integration of different functionalities for device applications, but also enables the exploration of new physics arising from proximity coupling. Yet, implementing a design that incorporates the advantages of both remains underexplored. Here in this paper, based on comprehensive experimental and theoretical studies of WSe 2 /SnSe 2 core-shell lateral heterostructure, we demonstrate an unexpected H to T' phase transition in transition metal dichalcogenides (TMDs), correlating to a change of materials properties from semiconductor to topological insulator (TI), and propose a novel shell-to-core stress propagation mechanism. This finding offers new insights into TMD phase transition empowered by the rational design of heterostructures. Owing to the superconducting properties of SnSe 2 at low temperatures, the unique TI/superconductor core-shell template is expected to add more arsenals to the ongoing search of Majorana fermions in condensed matter systems.

36 MATERIALS SCIENCE↗

DOE OSTI2018

A new generation of effective core potentials from correlated calculations: 3d transition metal series

Recently, we have introduced a new generation of effective core potentials (ECPs) designed for accurate correlated calculations but equally useful for a broad variety of approaches. The guiding principle has been the isospectrality of all-electron and ECP Hamiltonians for a subset of valence many-body states using correlated, nearly-exact calculations. We present such ECPs for the 3d transition series Sc to Zn with Ne-core, i.e., with semi-core 3s and 3p electrons in the valence space. Besides genuine many-body accuracy, the operators are simple, being represented by a few gaussians per symmetry channel with resulting potentials that are bounded everywhere. The transferability is checked on selected molecular systems over a range of geometries. The ECPs show a high overall accuracy with valence spectral discrepancies typically ≈0.01-0.02 eV or better. Finally, they also reproduce binding curves of hydride and oxide molecules typically within 0.02-0.03 eV deviations over the full non-dissociation range of interatomic distances.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Cooperative diffusion in body-centered cubic iron in Earth and super-Earths’ inner core conditions

Abstract The physical chemistry of iron at the inner-core conditions is key to understanding the evolution and habitability of Earth and super-Earth planets. Based on full first-principles simulations, we report cooperative diffusion along the longitudinally fast ⟨ 111 ⟩ directions of body-centered cubic (bcc) iron in temperature ranges of up to 2000–4000 K below melting and pressures of ∼300–4000 GPa. The diffusion is due to the low energy barrier in the corresponding direction and is accompanied by mechanical and dynamical stability, as well as strong elastic anisotropy of bcc iron. These findings provide a possible explanation for seismological signatures of the Earth’s inner core, particularly the positive correlation between P wave velocity and attenuation. The diffusion can also change the detailed mechanism of core convection by increasing the diffusivity and electrical conductivity and lowering the viscosity. The results need to be considered in future geophysical and planetary models and should motivate future studies of materials under extreme conditions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

CoreCruncher : Fast and Robust Construction of Core Genomes in Large Prokaryotic Data Sets

The core genome represents the set of genes shared by all, or nearly all, strains of a given population or species of prokaryotes. Inferring the core genome is integral to many genomic analyses, however, most methods rely on the comparison of all the pairs of genomes; a step that is becoming increasingly difficult given the massive accumulation of genomic data. Here, we present CoreCruncher; a program that robustly and rapidly constructs core genomes across hundreds or thousands of genomes. CoreCruncher does not compute all pairwise genome comparisons and uses a heuristic based on the distributions of identity scores to classify sequences as orthologs or paralogs/xenologs. Although it is much faster than current methods, our results indicate that our approach is more conservative than other tools and less sensitive to the presence of paralogs and xenologs. CoreCruncher is freely available from: https://github.com/lbobay/CoreCruncher. CoreCruncher is written in Python 3.7 and can also run on Python 2.7 without modification. It requires the python library Numpy and either Usearch or Blast. Certain options require the programs muscle or mafft.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2019

Equation of state effects in the core collapse of a 20 – M ⊙ star

Uncertainties in our knowledge of the properties of dense matter near and above nuclear saturation density are among the main sources of variations in multimessenger signatures predicted for core-collapse supernovae (CCSNe) and the properties of neutron stars (NSs). We construct 97 new finite-temperature equations of state (EOSs) of dense matter that obey current experimental, observational, and theoretical constraints and discuss how systematic variations in the EOS parameters affect the properties of cold nonrotating NSs and the core collapse of a 20–M ⊙ progenitor star. The core collapse of the 20–M ⊙ progenitor star is simulated in spherical symmetry using the general-relativistic radiation-hydrodynamics code GR1D where neutrino interactions are computed for each EOS using the NuLib library. We conclude that the effective mass of nucleons at densities above nuclear saturation density is the largest source of uncertainty in the CCSN neutrino signal and dynamics even though it plays a subdominant role in most properties of cold NS matter. Meanwhile, changes in other observables affect the properties of cold NSs, while having little effect in CCSNe. To strengthen our conclusions, we perform six octant three-dimensional CCSN simulations varying the effective mass of nucleons at nuclear saturation density. Here, we conclude that neutrino heating and, thus, the likelihood of explosion is significantly increased for EOSs where the effective mass of nucleons at nuclear saturation density is large.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2014

Atomic scale study of polar Lomer–Cottrell and Hirth lock dislocation cores in CdTe

Dislocation cores have long dominated the electronic and optical behaviors of semiconductor devices and detailed atomic characterization is required to further explore their effects. Miniaturization of semiconductor devices to nanometre scale also puts emphasis on a material's mechanical properties to withstand failure due to processing or operational stresses. Sessile junctions of dislocations provide barriers to propagation of mobile dislocations and may lead to work-hardening. The sessile Lomer–Cottrell and Hirth lock dislocations, two stable lowest elastic energy stair-rods, are studied in this paper. More specifically, using atomic resolution high-angle annular dark-field imaging and atomic-column-resolved X-ray spectrum imaging in an aberration-corrected scanning transmission electron microscope, dislocation core structures are examined in zinc-blende CdTe. A procedure is outlined for atomic scale analysis of dislocation junctions which allows determination of their identity with specially tailored Burgers circuits and also formation mechanisms of the polar core structures based on Thompson's tetrahedron adapted to reactions of polar dislocations as they appear in CdTe and other zinc-blende solids. Strain fields associated with the dislocations calculated via geometric phase analysis are found to be diffuse and free of `hot spots' that reflect compact structures and low elastic energy of the pure-edge stair-rods.

CdTe↗