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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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At least 1,423 records · Page 79
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Coordinative Voltage Control Strategy with Multiple Resources for Distribution Systems of High PV Penetration: Preprint

This paper presents an optimal voltage control methodology with coordination among different voltage-regulating resources, including controllable loads, distributed energy resources such as energy storage and photovoltaics (PV), and utility voltage-regulating devices such as voltage regulators and capacitors. The proposed methodology could effectively tackle the overvoltage and voltage regulation device distortion problems brought by high penetrations of PV to improve grid operation reliability. A voltage-load sensitivity matrix and voltage-regulator sensitivity matrix are used to deploy the resources along the feeder to achieve the control objectives. Mixed-integer nonlinear programming is used to solve the formulated optimization control problem. The methodology has been tested on the IEEE 123-feeder test system, and the results demonstrate that the proposed approach could actively tackle the voltage problem brought about by high penetrations of PV and improve the reliability of distribution system operation.

14 SOLAR ENERGY↗
DOE OSTI2012

IAEA coordinated research project on thermal-hydraulics of Supercritical Water-Cooled Reactors (SCWRs)

The Supercritical Water-Cooled Reactor (SCWR) is an innovative water-cooled reactor concept, which uses supercritical pressure water as reactor coolant. It has been attracting interest of many researchers in various countries mainly due to its benefits of high thermal efficiency and simple primary systems, resulting in low capital cost. The IAEA started in 2008 a Coordinated Research Project (CRP) on Thermal-Hydraulics of SCWRs as a forum to foster the exchange of technical information and international collaboration in research and development. This paper summarizes the activities and current status of the CRP, as well as major progress achieved to date. At present, 15 institutions closely collaborate in several tasks. Some organizations have been conducting thermal-hydraulics experiments and analysing the data, and others have been participating in code-to-test and/or code-to-code benchmark exercises. The expected outputs of the CRP are also discussed. Finally, the paper introduces several IAEA activities relating to or arising from the CRP. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2013

Preserving spherical symmetry in axisymmetric coordinates for diffusion problems

Persevering symmetric solutions, even in the under-converged limit, is important to the robustness of production simulation codes. We explore the symmetry preservation in both a continuous nodal and a mixed finite element method. In their standard formulation, neither method preserves spherical solution symmetry in axisymmetric (RZ) coordinates. We propose two methods, one for each family of finite elements, that recover spherical symmetry for low-order finite elements on linear or curvilinear meshes. This is a first step toward understanding achieving symmetry for higher-order elements. (authors)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

The IAEA coordinated research project on modular HTGR safety design: status and outlook - 18608

The IAEA Coordinated Research Project (CRP) on Modular High Temperature Gas-cooled Reactor (HTGR) Safety Design started in December 2014 and is now in its second year of implementation. The project investigates and makes proposals on safety design criteria by not only considering the existing water cooled reactors safety requirements for nuclear power plant design but also making use of past and current experience of HTGR licensing in the IAEA member states. Two approaches are being followed to establish the criteria. The first is to develop and apply a safety design process to specific reactor de-signs. The second is to use the existing IAEA specific safety requirements for designs based on water cooled reactor technology and then through expert judgment and review propose changes that is needed to make it applicable to HTGRs. The detailed project content and a description of modular HTGRs and its safety features are given. This informs the comments made on the applicability of the existing requirements and the examples of newly pro-posed HTGR specific safety requirements under development. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2022

Vapor–Fed Electrolyzers for Carbon Dioxide Reduction Using Tandem Electrocatalysts: Cuprous Oxide Coupled with Nickel–Coordinated Nitrogen–Doped Carbon

We report ethylene is particularly attractive due to its major importance as a feedstock for various applications including the polymer industry. As such, catalyst and electrolyzer developments are crucial to achieve industrially relevant ethylene production and efficiency levels. In this work, a tandem electrocatalyst composed of copper nanocubes and nickel-coordinated nitrogen-doped carbon (NiNC) is presented, which is integrated into gas diffusion electrodes (GDEs) for direct conversion of vapor-fed CO 2 into ethylene. Evaluation of tandem GDEs in the vapor-fed flow electrolyzer shows significantly increased ethylene selectivity in terms of faradaic efficiency and C 2 H 4 /CO ratio compared to a non-tandem copper GDE. The enhancements are attributed to the increased local CO availability near the copper surface via effective CO 2 to CO conversion on neighboring NiNC. The experimental results are validated by 3D resolved continuum simulations, which show increased flux of higher-order prod-ucts with the added CO flux from NiNC. The practical viability of Cu/NiNC catalyst is further evaluated in a membrane electrode assembly electrolyzer, achieving 40% FE toward ethylene at 150 mA cm -2 and 3.2 V. These find-ings highlight the high selectivity and formation rate of ethylene achieved by successful device integration of the Cu/NiNC catalyst, demonstrating the potential for implementation in large-scale sustainable CO 2 electrolyzers.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Crosslinked Poly(tetrahydrofuran) as a Loosely Coordinating Polymer Electrolyte

Abstract Solid polymer electrolytes (SPEs) promise to improve the safety and performance of lithium ion batteries (LIBs). However, the low ionic conductivity and transference number of conventional poly(ethylene oxide) (PEO)‐based SPEs preclude their widespread implementation. Herein, crosslinked poly(tetrahydrofuran) (xPTHF) is introduced as a promising polymer matrix for “beyond PEO” SPEs. The crosslinking procedure creates thermally stable, mechanically robust membranes for use in LIBs. Molecular dynamics and density functional theory (DFT) simulations accompanied by 7 Li NMR measurements show that the lower spatial concentration of oxygen atoms in the xPTHF backbone leads to loosened O–Li + coordination. This weakened interaction enhances ion transport; xPTHF has a high lithium transference number of 0.53 and higher lithium conductivity than a xPEO SPE of the same length at room temperature. It is demonstrated that organic additives further weaken the O–Li + interaction, enabling room temperature ionic conductivity of 1.2 × 10 −4 S cm −1 with 18 wt% N,N ‐dimethylformamide in xPTHF. In a solid‐state LIB application, neat xPTHF SPEs cycle with near theoretical capacity for 100 cycles at 70 °C, with rate capability up to 1 C. The plasticized xPTHF SPEs operate at room temperature while maintaining respectable rate capability and capacity. The novel PTHF system demonstrated here represents an exciting platform for future studies involving SPEs.

Mackanic, David G.↗
DOE OSTI2022

Effects of penta‐coordinated Al 3+ sites and Ni defective sites on Ni/ Al 2 O 3 for CO methanation

Abstract Engineering sophisticated structure of Al 2 O 3 and controlling the structure of counterpart metal active sites remain challenges to achieve a high catalytic‐performance in heterogeneous catalysis. Herein, we present a confinement strategy to stabilize homogeneous Ni by penta‐coordinated Al 3+ anchoring sites in Al 2 O 3 . This approach is involved in using a metal–organic framework as host to load Ni 2+ ions, by the aim of producing a confined Ni/Al 2 O 3 catalyst after a standard calcination. Metal–support interaction between Ni and Al 2 O 3 was tailored to be medium to avoid the formation of inactive NiAl 2 O 4 , which favors the generation of more available Ni active sites accessible to the reactants. The resultant Ni/Al 2 O 3 exhibited superior catalytic performance in comparison with the control Ni/Al 2 O 3 in CO methanation owing to the presence of defective sites on sufficient Ni 0 surface. Furthermore, the presence of oxygen vacancies on Al 2 O 3 and hydrogen spillover contributed toward excellent coke resistance properties in the reaction.

Engineering↗
DOE OSTI2015

Porous Solids Arising from Synergistic and Competing Modes of Assembly: Combining Coordination Chemistry and Covalent Bond Formation

Abstract Design and synthesis of porous solids employing both reversible coordination chemistry and reversible covalent bond formation is described. The combination of two different linkage modes in a single material presents a link between two distinct classes of porous materials as exemplified by metal–organic frameworks (MOFs) and covalent organic frameworks (COFs). This strategy, in addition to being a compelling material‐discovery method, also offers a platform for developing a fundamental understanding of the factors influencing the competing modes of assembly. We also demonstrate that even temporary formation of reversible connections between components may be leveraged to make new phases thus offering design routes to polymorphic frameworks. Moreover, this approach has the striking potential of providing a rich landscape of structurally complex materials from commercially available or readily accessible feedstocks.

Dutta, Ananya↗
DOE OSTI2020

Chemical Vapor Deposition for Atomically Dispersed and Nitrogen Coordinated Single Metal Site Catalysts

Abstract Atomically dispersed and nitrogen coordinated single metal sites (M‐N‐C, M=Fe, Co, Ni, Mn) are the popular platinum group‐metal (PGM)‐free catalysts for many electrochemical reactions. Traditional wet‐chemistry catalyst synthesis often requires complex procedures with unsatisfied reproducibility and scalability. Here, we report a facile chemical vapor deposition (CVD) strategy to synthesize the promising M‐N‐C catalysts. The deposition of gaseous 2‐methylimidazole onto M‐doped ZnO substrates, followed by an in situ thermal activation, effectively generated single metal sites well dispersed into porous carbon. In particular, an optimal CVD‐derived Fe‐N‐C catalyst exclusively contains atomically dispersed FeN 4 sites with increased Fe loading relative to other catalysts from wet‐chemistry synthesis. The catalyst exhibited outstanding oxygen‐reduction activity in acidic electrolytes, which was further studied in proton‐exchange membrane fuel cells with encouraging performance.

Liu, Shengwen↗
DOE OSTI2021

Dual‐Ion Intercalation and High Volumetric Capacitance in a Two‐Dimensional Non‐Porous Coordination Polymer

Abstract Intercalation is a promising ion‐sorption mechanism for enhancing the energy density of electrochemical capacitors (ECs) because it offers enhanced access to the electrochemical surface area. It requires a rapid transport of ions in and out of a host material, and it must occur without phase transformations. Materials that fulfil these requirements are rare; those that do intercalate almost exclusively cations. Herein, we show that Ni 3 (benzenehexathiol) (Ni 3 BHT), a non‐porous two‐dimensional (2D) layered coordination polymer (CP), intercalates both cations and anions with a variety of charges. Whereas cation intercalation is pseudocapacitive, anions intercalate in a purely capacitive fashion. The excellent EC performance of Ni 3 BHT provides a general basis for investigating similar dual‐ion intercalation mechanisms in the large family of non‐porous 2D CPs.

Banda, Harish↗
DOE OSTI2022

Linker Redox Mediated Control of Morphology and Properties in Semiconducting Iron‐Semiquinoid Coordination Polymers**

Abstract The emergence of conductive 2D and less commonly 3D coordination polymers (CPs) and metal–organic frameworks (MOFs) promises novel applications in many fields. However, the synthetic parameters for these electronically complex materials are not thoroughly understood. Here we report a new 3D semiconducting CP Fe 5 (C 6 O 6 ) 3 , which is a fusion of 2D Fe‐semiquinoid materials and 3D cubic Fe x (C 6 O 6 ) y materials, by using a different initial redox‐state of the C 6 O 6 linker. The material displays high electrical conductivity (0.02 S cm −1 ), broad electronic transitions, promising thermoelectric behavior ( S 2 σ=7.0×10 −9 W m −1 K −2 ), and strong antiferromagnetic interactions at room temperature. This material illustrates how controlling the oxidation states of redox‐active components in conducting CPs/MOFs can be a “pre‐synthetic” strategy to carefully tune material topologies and properties in contrast to more commonly encountered post‐synthetic modifications.

Wang, Lei↗
DOE OSTI2012

Pressure-driven orbital reorientations and coordination-sphere reconstructions in [CuF2(H2O)2(pyz)]

Successive reorientations of the Jahn-Teller axes associated with the Cu{sup II} ions accompany a series of pronounced structural transitions in the title compound, as is shown by X-ray crystallography and high-frequency EPR measurements. The second transition forces a dimerization involving two thirds of the Cu{sup II} sites due to ejection of one of the water molecules from the coordination sphere

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Porous Solids Arising from Synergistic and Competing Modes of Assembly: Combining Coordination Chemistry and Covalent Bond Formation

Abstract Design and synthesis of porous solids employing both reversible coordination chemistry and reversible covalent bond formation is described. The combination of two different linkage modes in a single material presents a link between two distinct classes of porous materials as exemplified by metal–organic frameworks (MOFs) and covalent organic frameworks (COFs). This strategy, in addition to being a compelling material‐discovery method, also offers a platform for developing a fundamental understanding of the factors influencing the competing modes of assembly. We also demonstrate that even temporary formation of reversible connections between components may be leveraged to make new phases thus offering design routes to polymorphic frameworks. Moreover, this approach has the striking potential of providing a rich landscape of structurally complex materials from commercially available or readily accessible feedstocks.

Dutta, Ananya↗
DOE OSTI2017

Synthesis and Characterization of Iridium(V) Coordination Complexes With an N,O-Donor Organic Ligand

Here, we have prepared and fully characterized two isomers of [IrI V (dpyp) 2 ] (dpyp=meso-2,4-di(2-pyridinyl)-2,4-pentanediolate). These complexes can cleanly oxidize to [Ir V (dpyp) 2 ] + , which to our knowledge represent the first mononuclear coordination complexes of Ir V in an N,O-donor environment. One isomer has been fully characterized in the Ir V state, including by X-ray crystallography, XPS, and DFT calculations, all of which validate metal-centered oxidation. The unprecedented stability of these Ir V complexes is ascribed to the exceptional donor strength of the ligands, their resistance to oxidative degradation, and the presence of four highly donor alkoxide groups in a plane, which breaks the degeneracy of the d-orbitals and favors oxidation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

A {Ni 12 }-Wheel-Based Metal-Organic Framework for Coordinative Binding of Sulphur Dioxide and Nitrogen Dioxide

Air pollution by SO 2 and NO 2 has caused significant risks on the environment and human health. Understanding the mechanism of active sites within capture materials is of fundamental importance to the development of new clean-up technologies. We report the crystallographic observation of reversible coordinative binding of SO 2 and NO 2 on open Ni II sites in a metal-organic framework (NKU-100) incorporating unprecedented {Ni 12 }-wheels; each wheel exhibits six open Ni II sites on desolvation. Immobilised gas molecules are further stabilised by cooperative host-guest interactions comprised of hydrogen bonds, π∙∙∙π interactions and dipole interactions. At 298 K and 1.0 bar, NKU-100 shows adsorption uptakes of 6.21 and 5.80 mmol g -1 for SO 2 and NO 2 , respectively. Dynamic breakthrough experiments have confirmed the selective retention of SO 2 and NO 2 at low concentrations under dry conditions. This work will inspire the future design of efficient sorbents for the capture of SO 2 and NO 2 .

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

Assembling Phenothiazine into a Porous Coordination Cage to Improve Its Photocatalytic Efficiency for Organic Transformations

Abstract Photo‐catalysis by small‐molecules is often limited by catalyst degradation and low electron‐transfer efficiency. Herein we report a stable N‐phenyl‐phenothiazine (PTH)‐derived porous coordination cage (PCC) as a highly efficient photocatalyst. By the incorporation of the photocatalytic PTH moiety into a PCC, aggregation‐induced quenching (AIQ) was shown to be reduced. An improvement in catalyst stability was discovered, ascribed to the synergistic effects of the PTH moieties. The catalyst, operating through a photolytic single‐electron transfer, was utilized for photo‐catalyzed dehalogenation and borylation. Evaluation of the catalytic mechanism in the borylation reaction showed that the improved performance results from the more efficient formation of the electron donor‐acceptor (EDA) complex with the cage. This discovery provides a potential strategy to improve the photophysical properties and stabilities of small‐molecule organic photocatalysts via supramolecular chemistry.

Chemistry↗