The catalytic role of an isolated-Ti atom in the hydrogenation of Ti-doped Al(001) surface : An ab initio density functional theory calculation

Recent work [S. Chaudhuri, J.T. Muckerman, J. Phys. Chem. B 109 (2005) 6952] reported that two Ti-substituted atoms on an Al(0 0 1) surface can form a catalytically active site for the dissociation of H2, but the diffusion barrier of atomic H away from Ti site is as high as 1.57 eV. By using ab initio density functional calculations, we found that two hydrogen molecules can dissociate on isolated-Ti atom doped Al(0 0 1) surface with small activation barriers (0.21 and 0.235 eV for first and second H2, respectively). Additionally, the diffusion barrier of atomic H away from Ti site is also moderate (0.47 eV). These results contribute further towards understanding the improved kinetics observed in recycling of hydrogen with Ti-doped NaAlH4.

First-principle study of adsorption of hydrogen on ti-doped Mg(0001) surface

Ab initio density functional theory (DFT) calculations are performed to study the adsorption of H2 molecules on a Ti-doped Mg(0001) surface. We find that two hydrogen molecules are able to dissociate on top of the Ti atom with very small activation barriers (0.103 and 0.145 eV for the first and second H2 molecules, respectively). Additionally, a molecular adsorption state of H2 above the Ti atom is observed for the first time and is attributed to the polarization of the H2 molecule by the Ti cation. Our results parallel recent findings for H2 adsorption on Ti-doped carbon nanotubes or fullerenes. They provide new insight into the preliminary stages of hydrogen adsorption onto Ti-incorporated Mg surfaces.

Spectra analysis of a novel Ti-doped LiAlO2 single crystal

LiAlO2 single crystals doped with Ti at concentration 0.2 at.% are grown by the Czochralskl technique with dimensions Phi 42 x 55 mm. Ti ions in the crystal are quadrivalence proven by comparing the absorption and fluorescence spectra of pure LiAlO2 and Ti: LiAlO2. After air and Li-rich atmosphere annealing, the absorption peaks in the range of 600-800nm disappear. We conclude that 682 and 756nm absorption peaks are attributed to the V-Li and V-O absorptions, respectively. The peaks at 716nm and 798nm may stem from the V-Li(+) and F+ absorptions. The colour-centre model can be applied to explain the experimental phenomena. Ti4+-doping produces more lithium vacancies in the LiAlO2 crystal. The intensities of [LiO4] and the associated bonds remain unchanged, which improves the anti-hydrolyzation and thermal stability of LiAlO2 crystals.

The study of Ti doped ZSM-5 particles and cavities inside them

The TEM study of titanium-containing ZSM-5 zeolite before and after hydrothermal treatment was performed. The use of different TEM techniques, such as conventional TEM, HRTEM and EDX-line scans provides important information about the microscopic structure of the zeolite catalyst consisting from several phases. The hydrothermal treatment of zeolite powder leads to strong changes in the morphology of the constituting particles. They are characterized by a homogeneous structure before hydrothermal treatment while the occurrence of holes after thermal treatment was observed, These changes lead to the enrichment of zeolite with titanium which obviously enhance its catalytic activity. Some of the titanium surplus precipitates as TiO2 anatase nanoparticles within the holes. (C) 2001 Elsevier Science B.V. All rights reserved.

Piezoelectric and electroacoustic properties of Ti-doped AlN thin films as a function of Ti content

In this work we present the assessment of the structural and piezoelectric properties of Al(0.5-x)TixN0.5 compounds (titanium content menor que6% atomic), which are expected to possess improved properties than conventional AlN films, such as larger piezoelectric activity, thermal stability of frequency and temperature resistance. Al:Ti:N films were deposited from a twin concentric target of Al and Ti by reactive AC sputtering, which provided films with a radial gradient of the Ti concentration. The properties of the films were investigated as a function of their composition, which was measured by electron dispersive energy dispersive X-ray spectroscopy and Rutherford backscattering spectrometry. The microstructure and morphology of the films were assessed by X-ray diffraction and infrared reflectance. Their electroacoustic properties and dielectric constant were derived from the frequency response of BAW test resonators. Al:Ti:N films properties appear to be strongly dependent on the Ti content, which modifies the AlN wurtzite crystal structure leading to greater dielectric constant, lower sound velocities, lower electromechanical factor and moderately improved temperature coefficient of the resonant frequency.

Production of nanoTiC–graphite composites using Ti-doped self-sintering carbon mesophase powder

This work reports the synthesis of nanoTiC–graphite composites using mesophase pitch containing titanium as TiC or TiO2 nanoparticles. NanoTiC–graphite composites have been prepared using Ti-doped self-sintering mesophase powders as starting materials without using any binders or a metal carbide-carbon mixing stage. The effect of manufacture variables on the graphite compacts properties was studied. Graphites were characterised using XRD and Raman spectroscopy, SEM and TEM, as well as by their mechanical, electrical and thermal properties. The presence of TiC promotes graphitisation producing materials with larger crystal sizes. The kind of titanium source and mesophase content of the starting pitch affects to the final properties. Mesophase pitch with higher amount of mesophase content produces graphites with higher degree of graphitisation. The incorporation of TiC nanoparticles to the graphites composites improved thermal conductivity more than four times, and mechanical properties are not significantly modified by the presence of TiC.

First-principle study of adsorption of hydrogen on Ti-doped Mg(0001) surface

Ab initio density functional theory (DFT) calculations are performed to study the adsorption of H-2 molecules on a Ti-doped Mg(0001) surface. We find that two hydrogen molecules are able to dissociate on top of the Ti atom with very small activation barriers (0.103 and 0.145 eV for the first and second H-2 molecules, respectively). Additionally, a molecular adsorption state of H-2 above the Ti atom is observed for the first time and is attributed to the polarization of the H-2 molecule by the Ti cation. Our results parallel recent findings for H-2 adsorption on Ti-doped carbon nanotubes or fullerenes. They provide new insight into the preliminary stages of hydrogen adsorption onto Ti-incorporated Mg surfaces.

Effects of Zr and Ti doping on the dielectric response of CeO2: A comparative first-principles study

Zr doping in ceria (CeO2) results in enhanced static dielectric response compared to pure ceria. On the other hand, Ti doping in ceria keeps its dielectric constant unchanged. We use first-principles density functional theory calculations based on pseudopotentials and a plane wave basis to determine electronic properties and dielectric response of Zr/Ti-doped and oxygen-vacancy-introduced ceria. Softening of phonon modes is responsible for the enhancement in dielectric response of Zr-doped ceria compared to that of pure ceria. The ceria-zirconia mixed oxides should have potential use as high-k materials in the semiconductor industry. (c) 2010 Elsevier Ltd. All rights reserved.

提拉法Ti:LiAlO_2晶体的生长、缺陷及N_2退火研究

本文采用提拉法成功地生长了钛掺杂浓度为0.1%原子分数的LiAlO2单晶体,借助光学显微镜,结合化学腐蚀法,对Ti:LiAlO2晶体(100)面空气退火前后的缺陷特征进行了研究,用AFM观测了(100)面晶片在不同温度下流动N2气氛退火过的表面形貌。结果表明:Ti:LiAlO2晶体(100)面的位错腐蚀坑是底面为平行四边形的锥形坑,位错密度约为5.0×104cm-2,900℃空气退火后晶片表面的位错腐蚀坑变大;N2退火能显著影响晶片的表面形貌,当退火温度为900℃时,晶片的均方根粗糙度(RMS)达到最低值

Internal friction measurements in Nb-0.3wt.%Ti containing oxygen

Internal friction measurements were made in the Nb-Ti alloy containing 0.3 wt. % of Ti, doped with various quantities of oxygen (0.04 to 0.08 wt. %) utilizing a torsion pendulum. These measurements were performed in the temperature range of 300 K to 700 K with the oscillation frequency about 1.0 Hz. The experimental results showed relaxation peaks due the stress induced ordering of oxygen atom and pairs of oxygen atom around the niobium atoms (metallic matrix) and around titanium atoms (substitutional solute).

Photocatalytic hydrogen production with iron oxide under solar irradiation

As solar hydrogen is a sustainable and environmental friendly energy carrier, it is considered to take the place of fossil fuels in the near future. Solar hydrogen can be generated by splitting of water under solar light illumination. In this study, the use of nanostructured hematite thin-film electrodes in photocatalytic water splitting was investigated. Hematite (á-Fe2O3) has a narrow band-gap of 2.2 eV, which is able to utilise approximately 40% of solar radiation. However, poor photoelectrochemical performance is observed for hematite due to low electrical conductivity and a high rate of electron-hole recombination. An extensive review of useful measures taken to overcoming the disadvantages of hematite so as to enhance its performance was presented including thin-film structure, nanostructuring, doping, etc. Since semiconductoring materials which exhibit an inverse opal structure are expected to have a high surface-volume ratio, unique optical characteristics and a shorter distance for photogenerated holes to travel to the electrode/electrolyte interface, inverse opals of hematite thin films deposited on FTO glass substrate were successfully prepared by doctor blading using PMMA as a template. However, due to the poor adhesion of the films, an acidic medium (i.e., 2 M HCl) was employed to significantly enhance the adhesion of the films, which completely destroyed the inverse opal structure. Therefore, undoped, Ti and Zn-doped hematite thin films deposied on FTO glass substrate without an inverse opal structure were prepared by doctor blading and spray pyrolysis and characterised using SEM, EDX, XRD, TGA, UV-Vis spectroscopy and photoelectrochemical measurements. Regarding the doped hematite thin films prepared by doctor blading, the photoelectrochemical activity of the hematite photoelectrodes was improved by incorporation of Ti, most likely owing to the increased electrical conductivity of the films, the stabilisation of oxygen vacancies by Ti4+ ions and the increased electric field of the space charge layer. A highest photoresponse was recorded in case of 2.5 at.% Ti which seemed to be an optimal concentration. The effect of doping content, thickness, and calcination temperature on the performance of the Ti-doped photoelectrodes was investigated. Also, the photoactivity of the 2.5 at.% Ti-doped samples was examined in two different types of electrochemical cells. Zn doping did not enhance the photoactivity of the hematite thin films though Zn seemed to enhance the hole transport due to the slow hole mobility of hematite which could not be overcome by the enhancement. The poor performance was also obtained for the Ti-doped samples prepared by spray pyrolysis, which appeared to be a result of introduction of impurities from the metallic parts of the spray gun in an acidic medium. Further characterisation of the thin-film electrodes is required to explain the mechanism by which enhanced performance was obtained for Ti-doped electrodes (doctor blading) and poor photoactivity for Zn and Ti-doped samples which were synthesised by doctor blading and spray pyrolysis, respectively. Ti-doped hematite thin films will be synthesised in another way, such as dip coating so as to maintain an inverse opal structure as well as well adhesion. Also, a comparative study of the films will be carried out.

钛宝石中子辐照色心的研究

研究了中子辐照下钛宝石单晶体缺陷的形成及光学性能的变化。对温度梯度法(TGT)生长的钛宝石晶体进行中子辐照。中子能量为1．5MeV，剂量为4．32×10^18 neutrons／cm^2。辐照后194nm吸收峰强度增加,268nm吸收峰强度则降低。荧光谱检测中发现辐照使得420nm荧光峰强度明显降低，荧光峰位置也蓝移至414nm处。分析表明辐照使得钛宝石晶体内形成F^+缺陷，同时Ti^4+离子则转化成Ti^3+离子。辐照后的钛宝石在247C处有热释光TL出现，通过初始上升法计算出其陷阱深度为0．63eV。

超宽带光纤放大器用的新型掺铋发光材料

最近，一种新型的掺铋发光材料引起了人们的关注。这种发光材料有长的荧光寿命（τ＞200μs），在800nm激光激发下发射波长在1200～1600nm区间的超宽带荧光（荧光半高宽FWHM＞200nm），其发光性质与以往文献中报道的Bi^3＋或Bi^2＋掺杂的发光材料的性质截然不同；光发射截面（σem）是光掺铒光纤放大器玻璃（EDFAG）的2～3倍，其σem×FWHM值是EDFAG的10倍左右，σem×τ值是掺Ti^3＋蓝宝石的3倍左右。

新型掺杂LiAlO2晶体衬底研究

本文系统研究了LiAlO2晶体及掺钛0．2％原子分数LiAlO2晶体的水解性能，用原子力显微镜对（100）晶片在不同水解时间下的表面形貌进行了观察，对比发现这两种晶体的（100）面均具有极性和易水解性。同时观察到掺钛LiAlO2晶体的抗水解性比纯LiAlO2晶体更好，因为掺钛LiAlO2晶体有更多的Li空位，水解的活性得到降低。