3D-carbon aerogel nanomatrix has been modified with iron nitrate in the amounts of 10 and 20 wt. % by wet incipient method. The crystal structure, morphology, and electrocatalytic activity of the formed nanocomposites...
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Ab initio calculations have been performed on all solid phases of U metal and U-Zr alloy, the basis of a promising metallic fuel for fast nuclear reactors. Based on generalized gradient approximation, both density fun...
Ab initio calculations have been performed on all solid phases of U metal and U-Zr alloy, the basis of a promising metallic fuel for fast nuclear reactors. Based on generalized gradient approximation, both density functional theory (DFT) in its standard form and the so-called DFT plus Hubbard U (DFT+U) modification are evaluated. The evolution of calculated energetics, volume, magnetic moments, electronic structure, and f-orbital occupation as functions of the effective Hubbard U parameter, Ueff, is carefully examined at Ueff from 0 to 4 eV. DFT is found to overestimate energetics, underestimate volume, downward shift some f bands near Fermi level and overestimate f-orbital occupation against existing experimental and/or computational data. The error is ∼0.07 eV/atom in terms of enthalpy, which affects phase stability modeling for δ(U,Zr) and γ(U,Zr). DFT+U at Ueff=1−1.5 eV offers clear improvement on these calculated properties (∼0.05 eV/atom in terms of enthalpy) and in general still neither promotes ordered magnetic moments nor opens unphysical band gaps, which occur at higher Ueff values. The empirical Ueff values of 1–1.5 eV are close to but smaller than the theoretical estimations of 1.9–2.3 eV that we obtain from the linear response approach. Ueff is found to vary only slightly (≤0.24 eV) between different phases and at different compositions of U and U-Zr; thus, a single Ueff=1.24 eV, which is the statistical optimal from energetic fitting, is suggested for both U and U-Zr. Besides correlation, the relativistic effect of spin-orbit coupling (SOC) is also systematically explored. SOC is found to lower energy, increase volume, and split the 5f shell above Fermi level and reduce f-orbital occupation. The effect predominates in the unoccupied states and is very small on all these calculated ground state properties (∼0.02 eV/atom in terms of enthalpy).
Two dimensional (2D) carbon nanomaterials such as few graphite layers or graphene are extensively studied due to their unique properties suitable to be exploiting in a wide range of technological applications. Recentl...
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ISBN:
(纸本)9781632660985
Two dimensional (2D) carbon nanomaterials such as few graphite layers or graphene are extensively studied due to their unique properties suitable to be exploiting in a wide range of technological applications. Recently, the growth of high quality graphene monolayers using insects and waste as carbon precursors was reported in the literature. This methodology opened a new way to convert the waste carbon into a high-value-added product. In the present work coconut coir dust, an agroindustrial biomass, was used as biotemplate for preparing carbonaceous materials. Carbon structures were synthesized through pyrolysis under nitrogen atmosphere (lOOmL/min) at 500, 1000, and 1500°C during 2 hours. Starting materials were coconut coir dust in natura and coconut coir dust hydrothermally treated. The samples were characterized by X-ray diffraction, Raman Spectroscopy, Scanning Electron Microscopy (SEM) and Transmission Electron Microscopy (TEM). Raman spectra showed the D band for all samples, related to the presence of defects in sp2 carbon structure and G band, indicative of graphite crystallites. It was also observed that the sample carbonized at 1500°C from coconut coir dust treated by hydrothermal method showed G' band at 2685cm-1 associated with the stacking order along the c-axis. X-ray diffraction analysis showed a broad peak around 2θ= 22° related to the presence of amorphous carbon. By increasing the pyrolysis temperature changes in XRD diffractograms were observed and the sample which was pyrolysed at 1500°C from coconut coir dust hydrothermally treated showed peaks at 28= 26.5°, 43° e 45° assigned to (002), (100) (101) graphite plans, respectively. Scanning electron microscopy images showed the presence of overlapping sheets and plates. Transmission Electron Microscopy (TEM) images of coconut coir dust in natura unveiled the formation of amorphous sheet. Coconut coir dust in natura and treated by the hydrothermal method pyrolysed at 1500°C, lead to the formation of
Non‐aqueous lithium–oxygen batteries are considered as most advanced power sources, albeit they are facing numerous challenges concerning almost each cell component. Herein, we diverge from the conventional and trad...
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Non‐aqueous lithium–oxygen batteries are considered as most advanced power sources, albeit they are facing numerous challenges concerning almost each cell component. Herein, we diverge from the conventional and traditional liquid‐based non‐aqueous Li–O 2 batteries to a Li–O 2 system based on a solid polymer electrolyte (SPE‐) and operated at a temperature higher than the melting point of the polymer electrolyte, where useful and most applicable conductivity values are easily achieved. The proposed SPE‐based Li‐O 2 cell is compared to Li–O 2 cells based on ethylene glycol dimethyl ether (glyme) through potentiodynamic and galvanostatic studies, showing a higher cell discharge voltage by 80 mV and most significantly, a charge voltage lower by 400 mV. The solid‐state battery demonstrated a comparable discharge‐specific capacity to glyme‐based Li–O 2 cells when discharged at the same current density. The results shown here demonstrate that the safer PEO‐based Li–O 2 battery is highly advantageous and can potentially replace the contingent of liquid‐based cells upon further investigation.
Large single crystal colloidal copper particles with diameters between 0.5 - 2 μm were created using a green synthesis process. The process used ascorbic acid to reduce Schweizer’s reagent created in situ using copp...
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Large single crystal colloidal copper particles with diameters between 0.5 - 2 μm were created using a green synthesis process. The process used ascorbic acid to reduce Schweizer’s reagent created in situ using copper salts in the presence of various concentrations of gum arabic. The Schweizer’s reagents were created by varying the concentrations of ammonium hydroxide and copper nitrate solutions, copper hydroxide, or copper sulfate. The pH of the solution was controlled by the addition of ascorbic acid. Particle formation was favored at high temperature using copper sulfate at pH values ranging from 7.5 to 9, while the optimal formation occurred at a pH value of 8.5. At high concentrations, copper particle formation was found to occur from the aggregation of smaller particles which continued to nucleate once aggregated, and this resulted in the creation of globular particles and large aggregates of micron-sized particles. The addition of gum arabic resulted in the creation of large single crystal particles that did not aggregate. SEM was used to observe the effect of increasing gum arabic concentrations and EDX was used to confirm the elemental purity of the particles.
Optical antennas, subwavelength metallic structures resonating at visible frequencies, are a relatively new branch of antenna technology being applied in science, technology and medicine. Dynamically tuning the resona...
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This paper presents the design and fabrication of a highly-miniaturized system for continuous glucose monitoring which holds great promise for patients inflicted with diabetes mellitus. To achieve the realization of a...
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A comprehensive study has been made to explore the role of organic acids on electrocatalytic performances of platinum (Pt) nanoparticles supported on carbon porous materials (CPMs) in proton exchange membrane fuel cel...
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Fabrication of collagen sponges from type I collagen isolated from cortical bovine femur bone is reported. Collagen was extracted with 0.1 M EDTA by refreshing the solution every 24 h for 9 days. Sodium dodecyl sulfat...
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