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At least 415 records · Page 23

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DOE OSTI2020

Isoreticular Linker Substitution in Conductive Metal–Organic Frameworks with Through–Space Transport Pathways

The extension of reticular chemistry concepts to electrically conductive three-dimensional metal–organic frameworks (MOFs) has been challenging, particularly for cases in which strong interactions between electroactive linkers create the charge transport pathways. Here, we report the successful replacement of tetrathiafulvalene (TTF) with a nickel glyoximate core in a family of isostructural conductive MOFs with Mn 2+ , Zn 2+ , and Cd 2+ . Different coordination environments of the framework metals lead to variations in the linker stacking geometries and optical properties. Single-crystal conductivity data are consistent with charge transport along the linker stacking direction, with conductivity values only slightly lower than those reported for the analogous TTF materials. Lastly, these results serve as a case study demonstrating how reticular chemistry design principles can be extended to conductive frameworks with significant intermolecular contacts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Improved Solid-State Reaction Method for Scaled-Up Synthesis of Ceramic Proton-Conducting Electrolyte Materials

Protonic ceramic electrochemical cells (PCECs) represent promising technologies in the production of clean electricity, decarbonized hydrogen, chemicals, and fuels at intermediate temperatures. One of the challenges in commercializing PCECs is to produce the electrolyte materials on a large scale. The conventional solid-state reaction (SSR) method suffers from tedious synthesis procedures and low phase purity of the products due to the formation of unwanted secondary phases. Herein, we report an improved SSR (i-SSR) method for kilogram-scale production of high phase-purity electrolyte material BaZr 0.4 Ce 0.4 Y 0.1 Yb 0.1 O 3–δ (BZCYYb4411). In this method, the ball-milled precursor powders are pelletized prior to calcination, which effectively reduces the length of the diffusion paths between the components during perovskite phase formation. In this study, the synthesis procedure and calcination temperature are carefully optimized for efficient and repeatable production based on the powder crystallization behavior. A combined technoeconomic analysis and life cycle assessment modeling suggest that the i-SSR method could reduce the total production cost and greenhouse gas emissions by up to 19% and 39%, respectively, compared to the conventional SSR method. The high quality of the synthesized electrolyte material is corroborated by the excellent electrical conductivity and electrochemical performance of the fabricated PCEC cells.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Isoreticular Linker Substitution in Conductive Metal–Organic Frameworks with Through‐Space Transport Pathways

Abstract The extension of reticular chemistry concepts to electrically conductive three‐dimensional metal–organic frameworks (MOFs) has been challenging, particularly for cases in which strong interactions between electroactive linkers create the charge transport pathways. Here, we report the successful replacement of tetrathiafulvalene (TTF) with a nickel glyoximate core in a family of isostructural conductive MOFs with Mn 2+ , Zn 2+ , and Cd 2+ . Different coordination environments of the framework metals lead to variations in the linker stacking geometries and optical properties. Single‐crystal conductivity data are consistent with charge transport along the linker stacking direction, with conductivity values only slightly lower than those reported for the analogous TTF materials. These results serve as a case study demonstrating how reticular chemistry design principles can be extended to conductive frameworks with significant intermolecular contacts.

Xie, Lilia S.↗

DOE OSTI2020

A fully implicit, scalable, conservative nonlinear relativistic Fokker–Planck 0D-2P solver for runaway electrons

Upon application of a sufficiently strong electric field, electrons break away from thermal equilibrium and approach relativistic speeds. These highly energetic ‘runaway’ electrons (~ MeV) play a significant role in tokamak disruption physics, and therefore their accurate understanding is essential to develop reliable mitigation strategies. As such, we have developed a fully implicit solver for the 0D-2P (i.e., including two momenta coordinates) relativistic nonlinear Fokker–Planck equation (rFP). As in earlier implicit rFP studies (NORSE, CQL3D), electron–ion interactions are modeled using the Lorentz operator, and synchrotron damping using the Abraham–Lorentz–Dirac reaction term. However, our implementation improves on these earlier studies by (1) ensuring exact conservation properties for electron collisions, (2) strictly preserving positivity, and (3) being scalable algorithmically and in parallel. Key to our proposed approach is an efficient multigrid preconditioner for the linearized rFP equation, a multigrid elliptic solver for the Braams–Karney potentials, and a novel adaptive technique to determine the associated boundary values. We verify the accuracy and efficiency of the proposed scheme with numerical results ranging from small electric-field electrical conductivity measurements to the accurate reproduction of runaway tail dynamics when strong electric fields are applied.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2023

Stochastic generation of electrolyzer anode catalyst layers

Here, we introduce a stochastic methodology to reproduce the complex pore structure observed in commercial iridium catalyst layers. This method preserves the α pore (pores smaller than 250 nm) and β pore (pores greater than or equal to 250 nm) regions of the catalyst layer. The morphology of the generated materials was validated by comparing the pore size distributions of generated materials against those obtained from commercial materials imaged using x-ray nano computed tomography. We further demonstrate that the pore size distributions of the generated materials are statistically indistinguishable from the imaged catalyst layers, indicating that the stochastic methodology is capable of accurately reproducing catalyst layer morphology. Pore network modelling was conducted on the generated catalyst materials to simulate single-phase permeability, electrical conductivity, and ionic conductivity, and these properties were found to be within experimentally measured ranges for electrolyzer catalyst layers. Additionally, simulations were performed on the generated materials with varying ionomer and iridium catalyst loadings. As the ionomer loading is added, proton conductivity increases exponentially, which demonstrates the importance of optimizing ionomer loading, considering that these effects will be exacerbated in the hydration and temperature conditions of operating electrolyzers. The stochastic material generation method presented in this work is a powerful tool for the development of novel low loading catalyst layers, where the effect of various structural parameters on electrolyzer performance characteristics can be explored.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Application-driven synthesis and characterization of hexagonal boron nitride deposited on metals and carbon nanotubes

Hexagonal boron nitride (h-BN) is unique among two-dimensional materials, with a large band gap (~6 eV) and high in-plane thermal conductivity (>400 W m -1 K -1 ), second only to diamond among electrical insulators. Many studies to date have relied on exfoliated h-BN, however, for large-scale applications the material must be synthesized by methods such as chemical vapor deposition (CVD). Here, we first investigate single-layer h-BN synthesized by CVD on single crystal platinum (Pt), comparing these films with h-BN deposited on more commonly used polycrystalline Pt and Cu. The h-BN film grown on single crystal Pt has the lowest surface roughness and best spatial homogeneity, and our electrochemical transfer process allows the Pt to be reused with no measurable degradation. Additionally, we also demonstrate direct capping of carbon nanotubes (CNTs) with as-grown h-BN, but we find that the direct growth partly degrades the CNT electrical conductivity. On the other hand, we show that transferred monolayer h-BN can serve as an ultrathin barrier which protects MoS2 from damage at high temperatures and discuss other applications that take advantage of the conformal h-BN deposition.

2D materials↗

DOE OSTI2024

Experience with Noble Metals During HLW Vitrification at FZK, Germany (Rev. 0)

The noble metals ruthenium (Ru), rhodium (Rh), and palladium (Pd) are present to various extents in defense and commercial high-level nuclear waste streams. Usually, their concentrations are higher in commercial waste. Ru, Rh, and Pd are sparingly soluble in silicate glass melts and they therefore form separate metal, oxide, or other phases. These phases are generally denser than the glass melt and tend to sediment to the bottom of the melter, where they form a "sludge" layer. Since the sludge layer has a higher electrical conductivity than the molten glass, accumulation of sludge can ultimately lead to electrical disruption of the operation of the melter. In addition, the sludge reduces the melt volume, which also changes the operational characteristics of the melter.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2024

Modeling the Behavior of Noble Metals During HLW Vitrification in the DM1200 Melter

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2021

Method of protecting sulfur cathode materials for alkali metal-sulfur secondary battery

Provided is a method of producing a rechargeable alkali metal-sulfur cell, comprising: (a) providing an anode layer; (b) providing particulates comprising primary particles of a sulfur-containing material encapsulated or embraced by a thin layer of a conductive sulfonated elastomer composite, wherein the conductive sulfonated elastomer composite comprises from 0% to 50% by weight of a conductive reinforcement material dispersed in a sulfonated elastomeric matrix material, and the conductive sulfonated elastomer composite has a thickness from 1 nm to 10 μm, a fully recoverable tensile strain from 2% to 500%, a lithium ion conductivity from 10−7 S/cm to 5×10−2 S/cm, and an electrical conductivity from 10−7 S/cm to 100 S/cm; (c) forming the particulates, a resin binder, and an optional conductive additive into a cathode layer; and (d) combining the anode layer, the cathode layer, an optional porous separator, and an electrolyte to form the alkali metal-sulfur cell.

Zhamu, Aruna↗

DOE OSTI2026

Bench-Scale Development of Promoted High-Capacity Structured Sorbents (Final Technical Report)

The project objective was to develop high-capacity structured sorbent capable of achieving low CO 2 removal from air. The sorbent framework consists of an amine-functionalized onto hydrophobic polymer backbone with an added promoter. The functionalized amine provides high CO 2 capacity and adsorption rates and the polymer backbone to reduce water uptake. For the sorbent development, multiple functionalized amines and promoters were assessed to select a candidate that achieved high CO 2 capacity, high adsorption rate, and high stability. A sorbent-coated filter design was selected as the structured sorbent, which provides high sorbent loading capacity and contains an electrically conductive nonwoven filter substrate that can be Joule-heated to provide efficient utilization of available electricity for sorbent regeneration. A commercial partner operated a pilot filter manufacturing line to produce the filter panels coated with the developed sorbent. A 1 kg CO 2 /day bench unit was designed and fabricated to test the structured filter sorbent. The key achievements from the structured sorbent development activity were demonstrating that existing filter industrial-scale processes can be used for manufacturing Susteon’s structured sorbent and completing a proof-of-concept demonstration of the commercially manufactured structured sorbent filters for CO 2 capture from air with direct, Joule-heated regeneration. A techno-economic assessment with sensitivity analysis was conducted on a 100,000 TPY facility with 85% operating capacity. Through sorbent optimization and process design improvements, it is estimated that the cost of capture was reduced from $\$$349/tCO 2 to $\$$241/tCO 2 . The TEA projects further reductions to $165/tCO 2 through enhancements in CO 2 adsorption rate and sorbent capacity and reducing manufacturing and scale up risks. A life cycle analysis was conducted on the same 100,000 TPY facility and confirmed that the facility’s electricity demand drives its greenhouse gas impact. It was determined that electricity supplied through the current grid mix would result in net-positive CO 2 emissions and that achieving net-negative emissions is only possible by powering the system with renewable electricity or fossil fuel sources equipped with carbon capture and sequestration.

36 MATERIALS SCIENCE↗

DOE OSTI2021

On the Arrhenius-like behavior of conductivity during flash sintering of 3 mol% yttria stabilized zirconia ceramics

Here, we discuss the Arrhenius behavior of electrical conductivity σ during flash sintering of 3 mol% yttria stabilized zirconia (3YSZ). In situ x-ray diffraction is used to determine sample temperature. Sintering contribution to σ is excluded by investigating the flash event on a dense ceramic. We show that total conductivity follows an Arrhenius-like equation in both dense and green samples, even during Stage II of flash. The non-linearity often verified during flash sintering of 3YSZ is therefore related to the furnace temperature instead of the sample temperature when building the ln(σ) vs. 1/T plots. Furthermore, we verified a change in the activation energy for conduction prior to the ignition of the flash event and discussed the possible mechanisms. For instance, the decrease in activation energy from Stage I to II in the dense sample is attributed to a contribution from electronic carriers.

36 MATERIALS SCIENCE↗

DOE OSTI2024

High-Pressure Polymorphism in Silver Ferrite Delafossite, AgFeO 2

The delafossites are a class of layered metal oxides that are notable for being able to exhibit optical trans- parency alongside an in-plane electrical conductivity, making them promising platforms for the development of transparent conductive oxides. Pressure-induced polymorphism offers a direct method for altering the electrical and optical properties in this class, and although the copper delafossites have been studied extensively under pressure, the silver delafossites remain only partially studied. We report two new high-pressure polymorphs of silver ferrite delafossite, AgFeO 2 , that are stabilized above ~6 GPa and ~14 GPa. In situ X-ray diffraction and vibrational spectroscopy measurements are used to examine the structural changes across the two phase transitions. The high-pressure structure between 6–14 GPa is assigned as a monoclinic C2/c structure that is analogous to the high-pressure phase reported for AgGaO 2 . As a result, nuclear resonant forward scattering reveals no change in the spin state or valence state at the Fe 3+ site up to 15.3 GPa.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Thermal Conductivity Measurement of Extrusion-Printed Silver Using Modulated Photothermal Radiometry

Flexible printed electronics is a rapidly growing field with applications in conformal and flexible devices. However, the physical properties of the films created by many state-of-the-art printing methods become highly dependent on printing parameters, resulting in varying thermal properties often differing significantly from their bulk ink components. To understand the influence of the printing process, we build upon our previous work, where a noncontact optical technique, known as modulated photothermal radiometry (MPTR), was used to measure the thermal conductivity of aerosol-jet-printed thin films. In this work, we use the method to study the thermal properties of extrusion-printed silver on glass and alumina substrates. A noise-resistant data analysis fitting technique is applied using a 2-D heat transfer model. Here, the thermal conductivity measurement is validated using the Weidemann-Franz (WF) relationship from measured electrical conductivity values.

42 ENGINEERING↗

DOE OSTI2021

Belt structures for rotary electrical contact device

Technologies pertaining to a rotary electrical contact device are described herein. A rotary electrical contact device comprises a first sheave that is disposed about a first axis and a second sheave that rotates about the first axis or a second axis that is parallel to the first axis. The device further includes two planetary sheaves that revolve around the first and second sheaves, and a belt that makes contact with each of the sheaves, the belt comprising a co-wound inner helical coil and outer helical coil. As the first sheave rotates, the planetary sheaves revolve about the first and second sheaves and cause the belt to deform and roll along the second sheave. The belt makes rolling contact with the four sheaves. The belt is electrically conductive such that as the belt rolls along the sheaves, the belt maintains electrical contact between the first sheave and the second sheave.

Staats, Jr., Wayne Lawrence↗

DOE OSTI2024

Coal-derived conductive pavement for winter de-icing: prototype, modeling, and simulation

Existing pavement de-icing methods result in high installation and maintenance costs, traffic delays, excessive weariness and corrosion, and negative environmental and safety impacts. To overcome these challenges, this paper presents an innovative pathway to designing and constructing smart self-heating pavements using a low-cost coal-char bearing asphalt material. The conductive asphalt incorporates coal char, i.e., a key byproduct of the coal pyrolysis process, into the Stone Mastic Asphalt (SMA) mixture. This asphalt containing coal-derived solid carbon exhibits highly tailorable electrical conductivity, satisfactory mechanical and thermophysical properties, and superior cost-efficiency as compared to other conductive pavement materials. The de-icing performance was also demonstrated by laboratory experiments on a bench-scale prototype. Furthermore, an efficient thermal network model was developed and validated by experiments to investigate the transient thermal behavior and energy performance of the Ohmic heating pavement system. Furthermore, the whole-year energy simulation case studies were conducted on a bridge pavement with an annual energy use of 24.6–1444.8 kWh/m 2 , showcasing its potential in field applications across cool humid, cold humid, and subarctic/arctic climate zones.

42 ENGINEERING↗

DOE OSTI2025

Cutoff and Emergence of Dart Leaders in an Unbranched Positive Leader Simulation

Channel cutoff is the process by which an active lightning channel cools down, goes dark, and loses its ability to effectively conduct electricity. Current cutoff precedes several lightning phenomena, notably dart leaders and return strokes, but the process by which a hot, highly‐conducting leader channel can undergo current cutoff is poorly understood. In this work, we present self‐consistent simulations of positive leader propagation, which include coupled treatment of electrodynamics and plasma physics. The unstable positive leader spontaneously undergoes channel cutoff and creates the conditions for the emission of dart leaders, that is, it accumulates a packet of negative charge at the intersection between cutoff and conducting channel segments. A residual conductivity in the cutoff section facilitates the conversion of the electric field enhancement into a traveling wave, which retraces and reionizes the channel. This is critical for allowing the frail positive leader to keep propagating.

58 GEOSCIENCES↗

DOE OSTI2022

Alkali-activated slag (AAS) and OPC-based composites containing crumb rubber aggregate: Physico-mechanical properties, durability and oxidation of rubber upon NaOH treatment

Value-added utilization of waste tires in cementitious materials has been studied for decades, whereas the synergy between rubber and alkali-activated cements deserves more investigations. To this end, we compared physico-mechanical and durability properties of alkali-activated slag (AAS) and OPC-based composites containing NaOH-pretreated/as-received crumb rubber (CR). It was found that the incorporation of CR had both positive and negative effects on specimens due to its special attributes. CR reduced electrical conductivity which was associated with the ion transport ability, since it worked as an electrical insulator and increased hydrophobicity of pore walls. The sulfate expansion decreased with CR content because the flow of sulfate ions was demobilized, and the flexibility of CR relieved the internal stress. CR also improved the freeze-thaw durability of composites if the total CR content was less than 30% in specimens. However, the low Young's modulus of CR impaired the compressive strength and failed to effectively control the total shrinkage upon drying. The composites with CR must avoid high temperature exposure which resulted in the pyrolysis of rubber. In addition, the NaOH pretreatment enhanced adhesion between CR and hydrated cement and improved overall performances of composites. The FTIR spectra confirmed the NaOH-induced accelerated oxidation of CR surface and the generation of polar functional groups including carbonyl and carboxyl groups, increasing the total surface energy of rubber. More importantly, the alkali-activation process for AAS could treat the CR aggregate in the meantime, which means the use of CR in alkali-activated cements does not require the pretreatment of CR before blending.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Intrinsic and extrinsic conduction contributions at nominally neutral domain walls in hexagonal manganites

Conductive and electrostatic atomic force microscopy (cAFM and EFM) are used to investigate the electric conduction at nominally neutral domain walls in hexagonal manganites. The EFM measurements reveal a propensity of mobile charge carriers to accumulate at the nominally neutral domain walls in ErMnO3, which is corroborated by cAFM scans showing locally enhanced direct current conductance. Our findings are explained based on the established segregation enthalpy profiles for oxygen vacancies and interstitials, providing a microscopic model for previous, seemingly disconnected observations ranging from insulating to conducting behavior. In addition, we observe variations in conductance between different nominally neutral walls that we attribute to deviations from the ideal charge-neutral structure within the bulk, leading to a superposition of extrinsic and intrinsic contributions. Our study clarifies the complex transport properties at nominally neutral domain walls in hexagonal manganites and establishes the possibility to tune their electronic response based on oxidation conditions, opening the door for domain-wall-based sensor technology.

Schultheiß, J. (ORCID:0000000173891295)↗