Ab initio study of the effects of Ag/Mn doping on the electronic structure of LiFePO_4

Based on density functional theory (DFT) of the first-principle for the cathode materials of lithium ion battery, the electronic structures of Li(Fe1-xMex)PO4 (Me = Ag/Mn, x = 0―0.40) are calculated by plane wave pseudo-potential method using Cambridge serial total energy package (CASTEP) program. The calculated results show that the Fermi level of mixed atoms Fe1-xAgx moves into its conduction bands (CBs) due to the Ag doping. The Li(Fe1-xAgx)PO4 system displays the periodic direct semiconductor characteristic with the increase of Ag-doped concentration. However, for Fe1-xMnx mixed atoms, the Fermi level is pined at the bottom of conduction bands (CBs), which is ascribed to the interaction be-tween Mn(3d) electrons and Fe(4s) electrons. The intensity of the partial density of states (PDOS) near the bottom of CBs becomes stronger with the increase of Mn-doped concentration. The Fermi energy of the Li(Fe1-xMnx)PO4 reaches maximum at x = 0.25, which is consistent with the experimental value of x = 0.20. The whole conduction property of Mn-doped LiFePO4 is superior to that of Ag-doped LiFePO4 cathode material, but the structural stability is reverse.     

Theoretical study on the lithium bond interaction of furan homologues C_4H_4Y (Y=O, S) with LiCH_3 via DFT and MP2

The optimizations geometries and interaction energy corrected by BSSE of the complexes between C4H4Y (Y=O, S) and CH3Li have been calculated at the B3LYP/6-311 G** and MP2/6-311 G** levels. Three complexes were obtained. Abnormally, the calculations showed that all the C10—Li14 bond lengths increased obviously but the blue-shift of C10—Li14 stretching frequency occurred after formed complexes. The calculated binding energy with basis set super-position error (BSSE) and zero-point vibrational energy corrections of complexes I―III is ?45.757, ?35.700 and ?39.107 kJ·mol?1, respectively. The analyses on the combining interaction with the atom-in-molecules theory (AIM) also showed that a relatively strong lithium bond interaction presented in furan homologues C4H4Y---LiCH3 systems. Natural bond orbital theory (NBO) analysis has been performed, and the results revealed that the com- plex I is formed with n-σ type lithium bond interaction between C4H4O and LiCH3, complex II is formed with π-s type lithium bond interaction between C4H4O and LiCH3, and complex III is formed with π-s and n-s type lithium bond interactions between C4H4S and LiCH3, respectively.     

A Novel Polymethyl Methacrylate （PMMA）TiO2 Nanocomposite and Its Thermal and Photic Stability

A new kind of polymethyl methacrylate （PMMA）-TiO2 nanocomposite was synthesized through polymerization. The thermal and photic stability of this PMMA TiO2 nanocomposites were investigated. The as prepared samples were characterized by scanning electron microscopy （SEM）, UV-Vis spectroscopy, differential thermal analysis （DTA） and the photo-induced weight loss, The results show that the photostability of the PMMA-TiO2 nanocomposite is higher than that of the pure PMMA under UV-light irradiation, The weight loss of the pure PMMA reaches 30 % after 300 h UVirradiation, while the composite only 0.3% under the identical experimental condition. The glass transition temperature （TR） of pure PMMA is only 80℃, while the Tg of the composite reaches 258℃. Compared with pure PMMA, the thermal stability of the composite is greatly enhanced.     

生物滴滤塔净化中低浓度H2S气体的挂膜实验研究

本文通过对两种填料处理硫化氢气体的挂膜实验研究,表明挂膜方法、填料性能、温度、PH值、入口浓度等均影响挂膜效果与硫化氢去除率,并且得出陶粒挂膜启动时间比阶梯环快。     

作为生物探针的噻唑橙类化合物的合成及光谱性质研究

以6-甲基-2-氨基苯并噻唑为原料,合成了噻唑橙染料的一个衍生物,并比较了它与其他两种噻唑橙类染料的光谱性质,讨论了取代基的引入对于染料光谱性质的影响.结果表明,与噻唑橙相比,在分子中引入甲基后,染料的最大吸收波长发生红移;与蛋白结合后最大吸收波长红移,荧光最大波长蓝移.     

基于J2EE的电子商务教学模拟系统的设计与实现

基于J2EE的电子商务教学模拟系统是基于B/S结构的交互式电子商务教学软件,其功能涵盖了电子商务的基本内容,包括B2C电子商城、B2B、C2C、物流、网上银行、CA认证、网络营销等.     

射频溅射金属前驱体硫化法制备的Cu2ZnSnS4薄膜

采用射频溅射技术沉积Cu／Sn／Zn金属前驱体叠层结合硫化技术在玻璃衬底上成功制备了Cu2ZnSnS4薄膜。X-射线衍射分析表明，通过优化制备条件可以获得单一黝锡矿结构且具有（221）择优取向的Cu2ZnSnS4薄膜。霍尔效应和紫外可见透过谱测量表明，样品的薄膜电阻、吸收系数和光学带隙分别达到0．073Ω·cm，10^4cm^-1和1．53eV，具有适合作为薄膜太阳电池吸收层应用的可能性。     

The concentration quenching characteristics of ~5D_3-~7F_J and ~5D_4-~7F_J (J=0―6) transitions of Tb~(3 ) in YBO_3:Tb~(3 ) phosphor

The photoluminescence quenching behaviors of 5D3-7FJ and 5D4-7FJ (J = 0―6) transitions of Tb3 in YBO3:Tb under 130―290 nm excitation were systematically investigated. The results revealed that the quenching concentrations of both 5D3-7FJ and 5D4-7FJ transitions of Tb3 in YBO3:Tb were mainly de-pendent on excitation wavelength. Particularly,the quenching concentrations of 5D4-7FJ transitions of Tb3 under 130―290 nm excitation were correlated with excitation bands of YBO3:Tb. The quenching concentrations of 5D3-7FJ transitions remained at low concentration (2%) under 186―290 nm excitation and then increased gradually with energy of incoming excitation photon when excited at 130―186 nm. This dependence should be involved in their excitation mechanisms and quenching pathway in particular excitation region.     

Nitric oxide suppresses stomatal opening by inhibiting inward-rectifying K_(in)~ channels in Arabidopsis guard cells

We explore nitric oxide (NO) effect on K in channels in Arabidopsis guard cells. We observed NO inhib- ited K in currents when Ca2 chelator EGTA (Ethylene glycol-bis(2-aminoethylether)-N,N,N′,N′-tetraacetic acid) was not added in the pipette solution; K in currents were not sensitive to NO when cytosolic Ca2 was chelated by EGTA. NO inhibited the Arabidopsis stomatal opening, but when EGTA was added in the bath solution, inhibition effect of NO on stomatal opening vanished. Thus, it implies that NO ele- vates cytosolic Ca2 by activating plasma membrane Ca2 channels firstly, then inactivates K in chan- nels, resulting in stomatal opening suppressed subsequently.