Laser Polarization Orientations in(e,2e)Reactions in Atoms

Second-order Born calculations are performed to investigate the triple differential cross sections of coplanar asymmetric laser-assisted （e, 2e） collisions for hydrogen and helium targets. The incident electron is considered to be dressed by the laser field in a nonperturbative manner by choosing the Volkov solutions in both the initial and final channels. Detailed calculations of the scattering amplitudes are performed using the Sturmian basis expansion. The state of the ejected electron is described by a Coulomb-Volkov wave function. Two geometries are investigated in which the laser polarization vector is either parallel to the incident momentum of the projectile or parallel to the momentum transfer. Our numerical results show that, in the low energy range, these two laser polarization orientations give the same shape and the same order of magnitude of laser-assisted ionization cross sections of helium and hydrogen targets.

Kinetics Characteristics and Bremsstrahlung of Argon DC Discharge Under Atmospheric Pressure

An improved self-consistent, multi-component, and one-dimensional plasma model for simulating atmospheric pressure argon glow discharge is presented. In the model, both the plasma hydrodynamics model and chemical model are considered. The numerical simulation is carried out for parallel-plate geometry with a separation of 0.06 cm. The results show that Ar＊ plays a major role in the discharge, which is mainly produced by ground state excitation reaction. The electron temperature reaches its maximum in the cathode sheath but maintains a low value （0.23 eV） in bulk plasma. Elastic collision is the dominant volumetric electron energy loss in atmosphere argon glow discharge, which is negligible in low pressure argon glow discharge. The metastable step-wise ionization is the main mechanism for electron production to sustain the discharge. However, the highest contribution to electron production rate is ground state ionization reaction. The bremsstrahlung power density is related to electric voltage. With the increase of the electric voltage, the bremsstrahlung power density increases, namely, the strength of ultraviolet radiation spectrum enhances in the cathode sheath.

INTERFACIAL ATOMIC-REACTION MODEL FOR DIFFUSION BONDING OF METALS

According to probability theory and atomic activation on bonding interface of metals, a mathematical model was developed for the atomic interfacial reaction during diffusion bonding.The effect of parameters of bonding processing and material on the bonding strength was then gained.It was suggested that the activation centre of atomic interfacial reaction of bonding may be,in situ,the boundary dislocation and its elastic stress field. A substantial agreement about the quantitative prediction of the model was made with the results of diffusion bonding experiments for 7075Al alloy

Visualization of atomic scale reaction dynamics of supported nanocatalysts during oxidation and ammonia synthesis using in-situ environmental(scanning) transmission electron microscopy

Reaction dynamics in gases at operating temperatures at the atomic level are the basis of heterogeneous gas-solid catalyst reactions and are crucial to the catalyst function.Supported noble metal nanocatalysts such as platinum are of interest in fuel cells and as diesel oxidation catalysts for pollution control,and practical ruthenium nanocatalysts are explored for ammonia synthesis.Graphite and graphitic carbons are of interest as supports for the nanocatalysts.Despite considerable literature on the catalytic processes on graphite and graphitic supports,reaction dynamics of the nanocatalysts on the supports in different reactive gas environments and operating temperatures at the single atom level are not well understood.Here we present real time in-situ observations and analyses of reaction dynamics of Pt in oxidation,and practical Ru nanocatalysts in ammonia synthesis,on graphite and related supports under controlled reaction environments using a novel in-situ environmental(scanning) transmission electron microscope with single atom resolution.By recording snapshots of the reaction dynamics,the behaviour of the catalysts is imaged.The images reveal single metal atoms,clusters of a few atoms on the graphitic supports and the support function.These all play key roles in the mobility,sintering and growth of the catalysts.The experimental findings provide new structural insights into atomic scale reaction dynamics,morphology and stability of the nanocatalysts.

Hydrogen Abstraction Reaction Mechanisms and Rate Constants for Isoflurane with a Cl Atom at 200～2000 K:A Theoretical Investigation

The kinetics and mechanisms of H abstraction reaction between isoflurane and a CI atom have been investigated using DFT and G3（MP2） methods of theory. The geometrical structures of all species were optimized by the wB97XD/6-311＋＋G＊＊ method. Intrinsic reaction coordinate （IRC） analysis has been carried out for the reaction channels. Thermochemistry data have been obtained by utilizing the high accurate model chemistry method G3（MP2） combined with the standard statistical thermodynamic calculations. Gibbs free energies were used for reaction channels analysis. Two channels were obtained, which correspond to P（1） and P（2）. The rate constants for the two channels over a wide temperature range of 200-2000 K were also obtained. The results show that the barriers of P（1） and P（2） reaction channels are 50.36 and 50.34 kJ/mol, respectively, predicting that it exists two competitive channels. The calculated rate constant is in good agreement with the experiment value. Additionally, the results also show that the rate constants also increase from 1.85x10^-16 to 2.16x 10^12 cm3.moleculel.s-1 from 200 to 2000 K

Mechanism and rate constants for complete series reactions of 19 fluorophenols with atomic H

Fluorine-containing halogenated fluorophenol may have effect as intermediate species involved in the formation of polyfluorinated dibenzo-p-dioxin/dibenzofurans （PFDDs/Fs）. The mechanism for the atomic H initiated reactions with complete series of nineteen fluorophenol congeners was studies using the density functional theory. At the MPWB1K,/6-31＋G（d,p） level, the geometries and frequencies of reactants, transition states, and products were obtained, and the accurate energetic values were acquired at the MPWB 1K/6-311 ＋G（3df,2p） level. The rate constants were evaluated by the canonical variational transition-state theory with the small curvature tunneling contribution over a wide temperature range of 600-1000 K. The study shows that the intramolecular hydrogen-bond in the ortho-substituted FPs as well as the inductive effect of the electron-withdrawing fluorine and steric repulsion of multiple substitutions may ultimately be responsible for the relative strength of the O-H bonds in FPs. The results can be used for further studies on PFDD/Fs formation mechanism.

Solvent effects on oxygen atom transfer reaction between manganese(V)-oxo corrole and alkene

Pseudo-first order reaction rate constants of 5,10,15-tris（pentafluorophenyl）corrole Mn（V）-oxo （F_（15）CMn（V）-oxo）,5,15-bis（pentafluorophenyl）-10-（phenyl）corrole Mn（V）-oxo（F_（10）CMn（V）-oxo）,5,15- bis（phenyl）-10-（pentafluorophenyl）corrole Mn（V）-oxo（F_5CMn（V）-oxo） and 5,10,15-tris（phenyl）corrole Mn（V）-oxo（F_0CMn（V）-oxo） with a series of alkene substrates in different solvents were determined by UV-vis spectroscopy.The results indicated that the oxygen atom transfer pathway between Mn（V）-oxo corrole and alkene is solvent-dependent.

Theoretical study on the degradation reaction of octachlorinated dibenzo-p-dioxin with atomic oxygen o(3P) in dielectric barrier discharge reactor

Dielectric barrier discharges （DBD） have been used in the degradation of dioxins due to the large number of excimers and free radicals produced in discharge process. In this article, the density functional theory （DFT） is used to study the degradation mechanism of octachlorinated dibenzo-p-dioxin （OCDD） with the atomic oxygen O（3P） in DBD reactor. The reactants, intermediates, transition states and products are optimized at the MPWB1K/6- 31 ＋ G（d,p） level. The vibrational frequencies have been calculated at the same level. The reaction pathways and mechanisms are analyzed in detail. The effect of removing the chlorine atom on environment also has been discussed.

Design of active and stable catalysts by embedding nitrogen-doped carbon oxygen reduction reaction CoxOy nanoparticles into

The oxygen reduction reaction （ORR） is essential in research pertaining to life science and energy. In applications, platinum-based catalysts give ideal reactivity, but, in practice, are often subject to high costs and poor stability. Some costefficient transition metal oxides have exhibited excellent ORR reactivity, but the stability and durability of such alternative catalyst materials pose serious challenges. Here, we present a facile method to fabricate uniform CoxOy nanoparticles and embed them into N-doped carbon, which results in a composite of extraordinary stability and durability, while maintaining its high reactivity. The half-wave potential shows a negative shift of only 21 mV after 10,000 cycles, only one third of that observed for Pt/C （63 mV）. Furthermore, after 100,000 s testing at a constant potential, the current decreases by only 17%, significantly less than for Pt/C （35%）. The exceptional stability and durability results from the system architecture, which comprises a thin carbon shell that prevents agglomeration of the CoxOy nanoparticles and their detaching from the substrate.