Search results for "nanotechnology"
showing 10 items of 9818 documents
Atomistic Insights into Nitrogen-Cycle Electrochemistry: A Combined DFT and Kinetic Monte Carlo Analysis of NO Electrochemical Reduction on Pt(100)
2017
Electrocatalytic denitrification is a promising technology for the removal of NOx species in groundwater. However, a lack of understanding of the molecular pathways that control the overpotential and product distribution have limited the development of practical electrocatalysts, and additional atomic-level insights are needed to advance this field. Adsorbed NO has been identified as a key intermediate in the NOx electroreduction network, and the elementary steps by which it decomposes to NH4+, N2, NH3OH+, or N2O remain a subject of debate. Herein, we report a combined density functional theory (DFT) and kinetic Monte Carlo (kMC) study of this reaction on Pt(100), a catalytic surface that i…
Understanding the Stability and Recrystallization Behavior of Amorphous Zinc Phosphate
2021
Zinc phosphate, an important pigment in phosphate conversion coatings, forms protective films on rubbing surfaces. We have simulated the underlying reactions under shear by ball-milling zinc phosphate and monitored the reaction of hopeite (Zn3(PO4)2·4H2O) and the retarded recrystallization of the amorphous reaction product by powder X-ray diffraction (PXRD) and quantitative infrared (IR) spectroscopy. Abrasion of stainless steel was simulated by addition of pure 57Fe. The results provide insight into the chemistry of phosphate conversion coatings or during battery cycling of metal phosphates and give theoretical guidance for the preparation of amorphous phosphates. Thermal analysis revealed…
Formation and growth of palladium nanoparticles inside porous poly(4-vinyl-pyridine) monitored by operando techniques: The role of different reducing…
2017
In this work we followed the formation of palladium nanoparticles, starting from palladium (II) acetate precursor, inside a poly(4-vinylpyridine-co-divinylbenzene) polymer in presence of different reducing agents. The formation and growth of palladium nanoparticles in presence of H-2 was followed as a function of temperature by simultaneous XANES-SAXS techniques, coupled with DRIFT spectroscopy in operando conditions. It was found that the pyridyl functional groups in the polymer plays a fundamental role in the stabilization of the palladium (II) acetate precursor, as well as in the stabilization of the palladium nanoparticles. The effect of a thermal treatment in alcohol (ethanol and 2-pro…
Coordination-Induced Spin-State Switching with Nickel Chlorin and Nickel Isobacteriochlorin
2015
We present the first coordination-induced spin-state switching with nickel chlorin and nickel isobacteriochlorin. The spin-state switching was monitored by UV-vis spectroscopy and NMR titration experiments. The association constants (K1 and K2) and thermodynamic parameters (ΔH and ΔS) of the coordination of pyridine were determined. The first X-ray analyses of a paramagnetic nickel chlorin and a nickel isobacteriochlorin provide further information about the structure of the octahedral complexes. Nickel chlorin and even more pronounced nickel isobacteriochlorin exhibit stronger coordination of axial ligands compared to the corresponding nickel porphyrin and thus provide the basis for more e…
Nano-sized I12L6 Molecular Capsules Based on the [N⋅⋅⋅I+⋅⋅⋅N] Halogen Bond
2017
Summary Self-assembly of pre-organized subunits with a concave overall shape is an effective strategy for the synthesis of supramolecular capsules. We report the synthesis of a cavitand-based hexameric capsule held together solely by 12 robust [N⋅⋅⋅I + ⋅⋅⋅N] halogen bonds and its characterization in solution and in the gas phase via 1 H NMR spectroscopy, diffusion-ordered nuclear magnetic resonance spectroscopy (DOSY), and electrospray ionization mass spectrometry. The [N⋅⋅⋅I + ⋅⋅⋅N] halogen-bonded hexameric capsule was efficiently synthesized from the isolobal metallosupramolecular Ag + capsule by application of the [N⋅⋅⋅Ag + ⋅⋅⋅N] → [N⋅⋅⋅I + ⋅⋅⋅N] cation-exchange reaction.
On the effect of the nature of counterions on the self-assembly of polyoxyethylene alkyl ether carboxylic acids
2020
In this contribution, we investigate the effect of the type of counterion on the properties of dilute solutions of polyoxyethylene alkyl ether carboxylic acids. Two different surfactants, presenting an oleic acid alkyl chain and on-average five and nine ethylene oxide units, and terminated by a weakly anionic carboxymethyl group were studied. The surfactants were gradually ionized with sodium hydroxide, arginine, and choline hydroxide. The solutions properties were probed by light scattering, electrophoretic mobility, density and sound velocity measurements, as well as by small-angle neutron scattering. To our initial surprise, no specific effect arising from the nature of the counterion co…
Monte Carlo Simulations of Parallel Charged Platelets as an Approach to Tactoid Formation in Clay
2013
The free energy of interaction between parallel charged platelets with divalent counterions has been calculated using Monte Carlo simulations to investigate the electrostatic effects on aggregation. The platelets are primarily intended to represent clay particles. With divalent counterions, the free energy for two platelets or two tactoids (clusters of parallel platelets) shows a minimum at a short separation due to the attraction caused by ion-ion correlations. In a salt-free system, the free energy of interaction has a long-range repulsive tail beyond the minimum. The repulsion increases for tactoids with larger aggregation numbers, whereas the depth of the free-energy minimum is graduall…
ORR Activity and Stability of Co-N/C Catalysts Based on Silicon Carbide Derived Carbon and the Impact of Loading in Acidic Media
2018
This work was supported by the EU through the European Regional Development Fund under projects TK141 “Advanced materials and high-technology devices for energy recuperation systems” (2014-2020.4.01.15-0011), NAMUR ”Nanomaterials - research and applications” (3.2.0304.12-0397) and by the Estonian institutional research grant No. IUT20-13.
Crystal structure of a 1:1 salt of 4-aminobenzoic acid (vitamin B10) with pyrazinoic acid
2018
The paper reports the crystal structure of novel salt of 4-aminobenzoic acid (Vitamin B10) with pyrazinoic acid.
Heterogeneous fenton oxidation using magnesium ferrite nanoparticles for ibuprofen removal from wastewater: optimization and kinetics studies
2020
In this study, the catalytic properties of Fenton-like catalyst based on magnesium ferrite nanoparticles for IBP degradation were examined. Structural and morphological studies showed the low crystallinity and mesoporous structure for the catalyst obtained via a glycine-nitrate method. The influences of catalyst dosage, oxidant concentration, and solution pH on the pollutant degradation were investigated. The pseudo-first-order model describes kinetic data, and under optimal condition (catalyst dose of 0.5 g L-1, H2O2 concentration of 20.0 mM, and pH of 8.0), apparent rate constant reached 0.091 min-1. It was shown that Fenton reaction was mainly induced by iron atoms on the catalyst surfac…