Influence of tungsten doping concentration on the electronic and optical properties of anatase TiO2

The structural, electronic and optical properties of tungsten-doped TiO₂ have been investigated using density functional theory with plane wave basis sets and ultrasoft pseuodopotential. Substitutional W doping at Ti sites create W 5d states just below the conduction band minimum while interstitial W doping gives isolated W 5d states in the middle of forbidden region. Averaged bond lengths show that W doping at Ti sites produce minimum structural distortion as compared to the interstitial W-doped TiO₂. Substitutional W-doped TiO₂ has better visible light absorption compared to interstitial W-doped TiO₂ and has stable configuration which provide reasonable explanation for the experimental findings. Tungsten doping in TiO₂ with different doping concentrations is investigated as an enabling concept for enhancing the visible light absorption. Optical properties show that optimal W doping concentration would improve the visible light absorption. 2.08% W doping concentration gives strong visible and ultraviolet light absorption among all doped models found consistent with experiments.     

单层钨丝阵Z箍缩内爆不稳定性特征实验研究

基于激光阴影像,研究了直径为8 mm的钨丝阵在滞止阶段的不稳定性发展。实验结果表明,在消融阶段早期,不稳定性扰动的主导波长为0.2 mm。在内爆后期和滞止阶段,不稳定主导波长迅速向长波长方向发展。在功率峰值前后,扭曲不稳定性特征开始出现,在滞止等离子体柱达到最小收缩直径后,辐射功率出现了明显下降。     

Theoretical study of LiCl− and LiBr− molecular ions

The molecular structures and spectroscopic constants of the ground electronic states of LiCl^? and LiBr^? are investigated with the coupled-cluster method. To improve the accuracy of our calculations, we have employed the extrapolation schemes as well as corrections of the core–valence correlation and scalar relativistic effect. The equilibrium parameters, potential energy curves, force constants, vibrational energy levels and spectroscopic parameters of both molecular ions are derived, in which those of LiBr^? are reported for the first time. The electron affinities and vertical detachment energies of neutral and anionic LiCl and LiBr are also evaluated.     

Mechanistic study of the reaction of methyl peroxy radical (CH3O2) with formaldehyde (CH2O)

ABSTRACT

A direct dynamic study on the reactions of CH₃O₂?+?CH₂O was carried out over the temperature range of 300–1500?K. All stationary points were calculated with the M06-2X/6-311++G(d,p) level of theory and identified for local minimum. The energetic parameters were refined at QCISD (T)/cc-pVTZ and CCSD (T)/cc-pVTZ levels of theory. Three channels were explored and a reaction of hydrogen abstraction from CH₂O by CH₃O₂ was identified as dominant channel which involves the formation of a prereactive complex in the entrance channel. The rate coefficient of the dominant channel was calculated with TST and TST/Eck and the Eckart tunnelling effect is only important over the lower temperature region. The calculated rate coefficient of the dominant channel has positive temperature dependence and agrees reasonably with the available literature data.     

Study on Adsorption States by Surface-Enhanced Raman Spectroscopy

Abstract

SERS has been used as a state-resolving probe to study the adsorption states. in the case of pyridine (Py) adsorbed on the Ag electrode surface, the equilibrium and transition between two adsorbed states, i.e., the perpendicular mode adsorbed through the nitrogen lone-pair electrons and the flat mode through the π electrons of the aromatic ring, were studied. It was found that in the low pyridine concentration or the initial stage of adsorption, the flat mode was favored. While the concentration became higher and the adsorption tended to equilibrium, the adsorbed molecules would transit to the perpendicular mode. The similar phenomenon was also observed when changing the applied electric potential and the pH value of the solution. In the case of the adsorption of Methylene Blue (MB) on the HNO₃-etched silver surface, the influence of Cl^? ions on the adsorption states of MB was investigated. It showed that MB molecules adsorbed on the silver surface tended to transform from the “lying-down” state to the “end-on” state while adding Cl^? ions.     

On the spurious eigenvalues for a concentric sphere in BIEM

In this paper, the null-field integral equation method is employed to study the occurring mechanism of spurious eigenvalues for a concentric sphere. By expanding the fundamental solution into degenerate kernels and expressing the boundary density in terms of spherical harmonics, all boundary integrals can be analytically determined. It is noted that our null-field integral formulation can locate the collocation point on the real boundary thanks to the degenerate kernel. In addition, the spurious eigenvalues are parasitized in the formulations while true eigensolutions are dependent on the boundary condition such as the Dirichlet or Neumann problem. By using the updating term and updating document of singular value decomposition (SVD) technique, true and spurious eigenvalues can be extracted out, respectively. Besides, true and spurious boundary eigenvectors are obtained in the right and left unitary vectors in the SVD structure of the influence matrices. This finding agrees with that of 2D cases.     

O-vacancy and surface on CeO2: A first-principles study

Atomic and electronic structures of CeO₂ (1 1 1), (1 1 0) and (1 0 0) surfaces are investigated using the first-principles density functional theory taking into account the on-site Coulomb interaction. Both the stoichiometric and O-deficient surfaces are examined in order to clarify the overall features. The CeO₂ (1 1 1) is found to be the most stable surface, followed by the (1 1 0) and (1 0 0) surfaces, consistent with experimental observations. Three surfaces exhibit different features of relaxation. Large relaxations are found at the (1 1 0) and (1 0 0) surfaces, while very small changes are observed at the (1 1 1) surface. It is found that the O-vacancy occurs more readily at the (1 1 0) surface as compared with the (1 1 1) surface. Furthermore, the formation energies of the O-vacancy in the surfaces are lower than that in the bulk. The energetically favorable O-vacancy locates in the second O-atomic layer for the (1 1 1) while at the surface layer for the (1 1 0). The excess electrons left with the removal of the O atom are distributed in the first two layers with certain (a considerable) fraction filling the Ce-4f states.     

Study on fast linear scanning for a new laser scanner

In the field of lidar system design, there is a need for laser scanners that offer fast linear scanning, are small size and have small a rotational inertia moment. Currently, laser scanners do not meet the above needs. A new laser scanner based on two amplified piezoelectric actuators is designed in this paper. The laser scanner has small size, high mechanical resonance frequencies and a small rotational inertia moment. The size of the mirror is 20 mm×15 mm. To achieve fast linear scanning performance, an open-loop controller is designed to compensate the hysteresis behavior and to restrain oscillations that are caused by the mechanical resonances of the scanner's mechanical structure. By comparing measured scanning waveforms, nonlinearities and scan line images between the uncontrolled and controlled scanner, it was found that the scanning linearity of linear scanning was improved The open-loop controlled laser scanner realizes linear scanning at 250 Hz with optical scan angle of ±12 mrad.     

Surface and catalytic properties of doped tin oxide nanoparticles

Mixed oxides composed of Zn-Sn, Ti-Sn and V-Sn were prepared by a co-precipitation method and evaluated as catalysts for methanol oxidation in an ambient fixed-bed reactor. Surface analysis by X-ray photoelectron spectroscopy (XPS) revealed an electronic interaction between dopant and Sn atoms in the oxide structure and showed the formation of surface states associated with the dopants. Oxygen vacancies were present on the Zn-doped oxide, and the oxidation of methanol to carbon oxides was favored. The Ti-doped oxide exhibited a favorable selectivity to dimethyl ether, related to the oxygen anions near Ti centers. Vanadium dopants not only dramatically increased the catalytic activity but also promoted the partial oxidation of methanol to formaldehyde. Results demonstrate that the bridging dopant-O-Sn bond acts as active sites and influences product distribution.