Exploiting the paddle-wheel mechanism for the design of fast ion conductors
Explore the source record for details and available documents.
Zhang, Zhizhen↗
SEARCH · Engineering Papers
Results for “design”
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.
Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.
Rational design of MoS 2 catalysts: tuning the structure and activity via transition metal doping
Explore the source record for details and available documents.
Tsai, Charlie↗
Computational design of CO-tolerant Pt 3 M anode electrocatalysts for proton-exchange membrane fuel cells
CO is a typical contaminant in hydrogen fuel produced via steam reforming. Development of a CO-tolerant Pt-based anode for the proton-exchange membrane fuel cells (PEMFC) is of great interest to avoid catalyst deactivation caused by strong CO adsorption on Pt. Pt–Ru, Pt–Mo, and Pt 3 Sn are three known Pt-based bimetallic CO-tolerant anode materials. The enhanced CO-tolerance of these alloys has been generally attributed to a bifunctional effect enabling oxidative CO removal at low applied potential and a ligand effect between the two metals which weakens CO bonding and reduces CO surface coverage. In this study, we use density functional theory to calculate surface adsorption states under reaction conditions for Pt-based alloys. Our calculations provide a molecular-level understanding of the enhanced CO-tolerance of Pt alloys induced by the second metal. We find that Mo and Sn dopants promote CO-tolerance by reducing CO surface coverage and enabling CO oxidative removal at low applied potential. In contrast, Ru is not able to promote CO electro-oxidation at the low applied potential of the operating conditions of a PEMFC anode. The CO-tolerance induced by Ru is attributed to the reduction of CO coverage on Pt sites. Based on these mechanisms, we carried out a computational screening of Pt 3 M electrocatalysts for CO-tolerant PEMFC anodes. A number of promising candidates have been identified for experimental examination.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Direct synthesis of functionalized PCN-333 via linker design for Fe 3+ detection in aqueous media
Functionalized PCN-333 was synthesized for Fe 3+ ion detection via one-pot solvothermal reaction.
Zhang, Yingmu↗
Nano-QSAR modeling for ecosafe design of heterogeneous TiO 2 -based nano-photocatalysts
The human health and environmental risk assessment of engineered nanomaterials (NPs) is nowadays of high interest.
Chemistry↗
The quest for manganese-rich electrodes for lithium batteries: strategic design and electrochemical behavior
Manganese oxides, notably γ-MnO 2 and modified derivatives, have played a major role in electrochemical energy storage for well over a century.
Thackeray, M. M.↗
Designing solution chemistries for the low-temperature synthesis of sulfide-based solid electrolytes
A new solution-based synthesis method to produce a high quality Li 2 S–P 2 S 5 solid electrolyte was developed by using a strong nucleophile of LiC 2 H 5 .
Chemistry↗
Design and reactivity of pentapyridyl metal complexes for ammonia oxidation
Oxidation of NH3 to N2 by pentapyridyl metal complexes via hydrogen atom abstraction was investigated computationally. Quantum chemical analysis reveals insights on orbital symmetry requirements for efficient NH3 oxidation. The most promising complex, [(PY5)Mo(NH3)]2+, was studied experimentally. It shows conversion of NH3 to N2 upon treatment with 2,4,6-tri-tertbutylphenoxyl radical.
Johnson, Samantha JI↗
Design and synthesis of capped-paddlewheel-based porous coordination cages
A novel cluster capping strategy is employed to leverage the structural diversity of metal–organic cages toward the isolation of porous cages.
Lorzing, Gregory R.↗
A new non-diffusional gas bubble production route in used nuclear fuel: Implications for fission gas release, cladding corrosion, and next generation fuel design
The relationship between noble metal phase particles and fission gas bubble production in used nuclear fuel is described. The majority of Te atoms within noble metal phase undergo radioactive decay to form stable Xe within a few hours after particle formation. This results in the production of clusters of Xe atoms contained within the solid metal matrix exhibiting an equivalent gas bubble pressure approaching 1 GPa. These high pressure bubbles are stabilized by the UO2 within the bulk of the fuel. However, when these bubbles form near the fuel / cladding interface, in combination with local and temporal damage caused by fission recoil, they are capable of overcoming the fracture strength of the UO2 and rupturing catastrophically. The force of the resulting bubble rupture is sufficient to eject noble metal phase particles several microns into the cladding. This proposed mechanism explains the observance of noble metal phase in cladding and is consistent with a host of morphological features found near the fuel / cladding interface.
Schwantes, Jon M.↗
Thermodynamic targeting of electrocatalytic CO 2 reduction: advantages, limitations, and insights for catalyst design
Herein is reported the electrocatalytic reduction of CO 2 with the complex [Ni(bis-NHC)(dmpe)] 2+ ( 1 ) (bis-NHC = 1,l′:3,3′-bis(1,3-propanediyl)dibenzimidazolin-2,2′-diylidene; dmpe = 1,2-bis(dimethylphosphino)ethane).
Ostericher, Andrew L.↗
Design and synthesis of two-dimensional covalent organic frameworks with four-arm cores: prediction of remarkable ambipolar charge-transport properties
Theoretical and experimental investigations of diacetylene-linked COFs with remarkable charge-transport properties.
Thomas, Simil↗
New molecular design for blue BODIPYs
Dihydro analogues of BODIPYs exhibit spectral features ( Φ f ∼ 0.4–0.9) resembling aminocoumarins and suggest applications for broad-band photosensitization or where large Stokes shifts are desired.
Wu, Zhiyuan↗
Tuning the excited-state deactivation pathways of dinuclear ruthenium( ii ) 2,2′-bipyridine complexes through bridging ligand design
A detailed photophysical study of binuclear complexes was performed using steady-state and time-resolved photoluminescence measurements at variable temperature. The results were compared with the prototypical [Ru(bpy) 3 ] 2+ .
Cerfontaine, Simon↗
Design of functional composite and all-inorganic nanostructured materials via infiltration of polymer templates with inorganic precursors
Robust and efficient approaches for the synthesis of materials with structure, porosity, and composition controlled at the nanoscale are highly important for a wide range of applications. Polymer templates are promising platforms to achieve such control. The self-assembly process of polymers provides access to diverse structures that can serve as templates for the deposition of inorganic materials. By infiltrating metal precursors from gas or liquid phases, using sequential infiltration synthesis (SIS) or swelling-based infiltration (SBI), respectively, into the polymer templates, one can create finely-tuned texturing of the surface films and bulk materials. In this review, we outline the specifics and dynamics of the polymer infiltration process and characterize the structure and properties of the synthesized materials. Finally, we highlight recent progress in implementing polymer infiltration-based nanoporous ceramics for many applications, including sensors, antireflective coatings, oil-absorbing foams, nanolithographic patterns, and catalytic materials.
Berman, Diana↗
Rational design of guiding elements to control folding topology in i-motifs with multiple quadruplexes
Nucleic acids are versatile scaffolds that accommodate a wide range of precisely defined operational characteristics.
Minasyan, Alexander S.↗
Automated Fuel Design Optimization for High Flux Isotope Reactor Low Enriched Uranium Core Design
Explore the source record for details and available documents.
Bae, Jin Whan↗
Fusion-neutron-yield, activation measurements at the Z accelerator: Design, analysis, and sensitivity
We present a general methodology to determine the diagnostic sensitivity that is directly applicable to neutron-activation diagnostics fielded on a wide variety of neutron-producing experiments, which include inertial-confinement fusion (ICF), dense plasma focus, and ion beam-driven concepts. This approach includes a combination of several effects: (1) non-isotropic neutron emission; (2) the 1/r{sup 2} decrease in neutron fluence in the activation material; (3) the spatially distributed neutron scattering, attenuation, and energy losses due to the fielding environment and activation material itself; and (4) temporally varying neutron emission. As an example, we describe the copper-activation diagnostic used to measure secondary deuterium-tritium fusion-neutron yields on ICF experiments conducted on the pulsed-power Z Accelerator at Sandia National Laboratories. Using this methodology along with results from absolute calibrations and Monte Carlo simulations, we find that for the diagnostic configuration on Z, the diagnostic sensitivity is 0.037% ± 17% counts/neutron per cm{sup 2} and is ∼ 40% less sensitive than it would be in an ideal geometry due to neutron attenuation, scattering, and energy-loss effects.
43 PARTICLE ACCELERATORS↗