Search results for "Reactivity"
showing 10 items of 880 documents
DFT calculations on subnanometric metal catalysts: a short review on new supported materials
2018
Metal clusters have been used in catalysis for a long time, even in industrial production protocols, and a large number of theoretical and experimental studies aimed at characterizing their structure and reactivity, either when supported or not, are already present in the literature. Nevertheless, in the last years the advances made in the control of the synthesis and stabilization of subnanometric clusters promoted a renewed interest in the field. The shape and size of sub-nanometer clusters are crucial in determining their catalytic activity and selectivity. Moreover, if supported, subnanometric clusters could be highly influenced by the interactions with the support that could affect geo…
From Behavior of Water on Hydrophobic Graphene Surfaces to Ultra-Confinement of Water in Carbon Nanotubes
2021
In recent years and with the achievement of nanotechnologies, the development of experiments based on carbon nanotubes has allowed to increase the ionic permeability and/or selectivity in nanodevices. However, this new technology opens the way to many questionable observations, to which theoretical work can answer using several approximations. One of them concerns the appearance of a negative charge on the carbon surface, when the latter is apparently neutral. Using first-principles density functional theory combined with molecular dynamics, we develop here several simulations on different systems in order to understand the reactivity of the carbon surface in low or ultra-high confinement. …
Synchrotron Radiation and Chemistry: Studies of Materials for Renewable Energy Sources
2014
We present an overview of selected applications of synchrotron radiation methods to topical chemical research. The analysis is limited to the studies on materials for renewable energy sources, focussing on topics peculiar to chemical research, such as reactivity and synthesis routes; in particular, the paper takes into account subjects having some relevance for the production and storage of energy based on hydrogen. Hydrogen production and storage are taken into account in the sections concerning: (i) Dye-sensitized solar cells, (ii) Metal-organic frameworks and (iii) Hydrides for hydrogen storage; production of energy by fuel cell devices is treated in (iv) Oxide ion and proton conductors …
Electrospun TiO2 embedded nanofibers for photocatalytic applications
2019
The development of photocatalysts with low cost, high reactivity and easy recovery provides great potentials for environmental remediation. In this study, polyacrylonitrile (PAN) nanofibers containing titanium dioxide ([Formula: see text]) nanoparticles were successfully fabricated using a facile electrospinning technique. The effects of [Formula: see text] content, PAN concentration and thermal treatment on the adsorption and photocatalysis properties of [Formula: see text] nanofibers have been investigated. The results indicate that the embedded [Formula: see text] nanofibers possess the property to effectively decompose rhodamine B (RhB) under simulated sunlight irradiation. The enhance…
Sulfidation Mechanism of Pure and Cu-Doped ZnO Nanoparticles at Moderate Temperature: TEM and In Situ XRD Studies
2012
International audience; Sulfidation mechanism of pure and Cu-doped ZnO nanoparticles (Cu0.03Zn0.97O and Cu0.06Zn0.94O) at 250 and 350 degrees C was studied by transmission electron microscopy (TEM) and in situ synchrotron XRD. For nondoped ZnO, we observed by TEM that partial reaction with H2S is accompanied by the formation of voids at the ZnO/ZnS interface. This phenomenon (known as the Kirkendall effect) confirms that sulfidation of nanosized ZnO by gaseous H2S proceeds via the outward growth of ZnS: Zn2+ and O2- are transferred to the external (ZnS/gas) surface, where zinc is combined with sulfur and oxygen reacts with protons yielding H2O. During sulfidation of Cu-doped ZnO, the caviti…
Isoprene/Styrene Tapered Multiblock Copolymers with up to Ten Blocks: Synthesis, Phase Behavior, Order, and Mechanical Properties
2018
The living anionic copolymerization of isoprene and styrene in cyclohexane affords tapered block copolymers due to the highly disparate reactivity ratios of rI = 12.8 and rS = 0.051. Repeated addit...
The effect of THF and the chelating modifier DTHFP on the copolymerisation of β-myrcene and styrene: kinetics, microstructures, morphologies, and mec…
2022
The statistical anionic copolymerisation of the biobased monomer β-myrcene with styrene in cyclohexane was investigated via in situ near-infrared (NIR) spectroscopy, focusing on the influence of the modifiers (i.e., Lewis bases) tetrahydrofuran (THF) and 2,2-di(2-tetrahydrofuryl)propane (DTHFP) on the reactivity ratios. With increasing [modifier]/[Li] ratio, the reactivity ratios in the system myrcene/styrene are adjustable from rS ≪ rMyrvia rS ≈ rMyr to rS ≫ rMyr. The bidentate modifier DTHFP affects the reactivity ratios much more than THF: minute amounts only (0.35 equivalent relative to Li) are required to randomize the copolymer, and one equivalent to invert the reactivity ratios. Usin…
The poly(propylene oxide-co-ethylene oxide) gradient is controlled by the polymerization method: determination of reactivity ratios by direct compari…
2019
An investigation of the highly relevant copolymerization of ethylene oxide (EO) and propylene oxide (PO) by in situ1H NMR spectroscopy shows striking differences in the copolymerization kinetics, depending on the polymerization method. Examination of the EO/PO copolymerization kinetics using iBu3Al for the monomer-activated anionic ring opening polymerization (AROP) confirmed a strong monomer gradient of the microstructure (rEO = 6.4, rPO = 0.16) in contrast to the known weak gradient in the conventional AROP (rEO = 2.8, rPO = 0.25). The first study via in situ1H-NMR kinetics of the copolymerization of PO and EO under heterogeneous double metal cyanide (DMC) catalysis, a method that produce…
Tapered Multiblock Copolymers Based on Farnesene and Styrene: Impact of Biobased Polydiene Architectures on Material Properties
2020
The reactivity of the biobased monomer β-farnesene in the statistical anionic copolymerization with styrene and the effect of the bottlebrush-like polyfarnesene structure on the phase separation be...
Copolymers of ethylene with monoalkenyl- and monoalkenyl(siloxy)silsesquioxane (POSS) comonomers – Synthesis and characterization
2017
Abstract The hybrid ethylene/POSS copolymers were obtained using the rac -Et(Ind) 2 ZrCl 2 catalyst activated by MAO. A series of monoalkenyl- and monoalkenyl(siloxy)silsesquioxanes derivatives with different structures of reactive alkenyl substituent and types of non-reactive groups attached to the T 8 POSS cage was used as comonomers. The kind and concentration of the POSS comonomer in the reaction feed as well as extended reaction time were found to strongly influence the catalyst efficiency and incorporation of POSS units into polymer chains. The comonomer reactivity was significantly dependent on the length of the alkenyl reactive substituent in the POSS molecule and it was highest for…