Tuning TiO2 nanoparticle morphology in graphene-TiO2 hybrids by graphene surface modification

Science.gov (United States)

Sordello, Fabrizio; Zeb, Gul; Hu, Kaiwen; Calza, Paola; Minero, Claudio; Szkopek, Thomas; Cerruti, Marta

2014-05-01

We report the hydrothermal synthesis of graphene (GNP)-TiO2 nanoparticle (NP) hybrids using COOH and NH2 functionalized GNP as a shape controller. Anatase was the only TiO2 crystalline phase nucleated on the functionalized GNP, whereas traces of rutile were detected on unfunctionalized GNP. X-Ray Photoelectron spectroscopy (XPS) showed C-Ti bonds on all hybrids, thus confirming heterogeneous nucleation. GNP functionalization induced the nucleation of TiO2 NPs with specific shapes and crystalline facets exposed. COOH functionalization directed the synthesis of anatase truncated bipyramids, bonded to graphene sheets via the {101} facets, while NH2 functionalization induced the formation of belted truncated bipyramids, bonded to graphene via the {100} facets. Belted truncated bipyramids formed on unfunctionalized GNP too, however the NPs were more irregular and rounded. These effects were ascribed to pH variations in the proximity of the functionalized GNP sheets, due to the high density of COOH or NH2 groups. Because of the different reactivity of anatase {100} and {101} crystalline facets, we hypothesize that the hybrid materials will behave differently as photocatalysts, and that the COOH-GNP-TiO2 hybrids will be better photocatalysts for water splitting and H2 production.We report the hydrothermal synthesis of graphene (GNP)-TiO2 nanoparticle (NP) hybrids using COOH and NH2 functionalized GNP as a shape controller. Anatase was the only TiO2 crystalline phase nucleated on the functionalized GNP, whereas traces of rutile were detected on unfunctionalized GNP. X-Ray Photoelectron spectroscopy (XPS) showed C-Ti bonds on all hybrids, thus confirming heterogeneous nucleation. GNP functionalization induced the nucleation of TiO2 NPs with specific shapes and crystalline facets exposed. COOH functionalization directed the synthesis of anatase truncated bipyramids, bonded to graphene sheets via the {101} facets, while NH2 functionalization induced the formation of belted

The structure of formate on TiO{sub 2}(110) by scanned-energy and scanned-angle photoelectron diffraction

Energy Technology Data Exchange (ETDEWEB)

Thevuthasan, S.; Kim, Y.J.; Herman, G.S. [Pacific Northwest National Laboratory, Richland, WA (United States)] [and others

1997-04-01

There is a considerable interest in understanding the interaction of small organic molecules with oxide surfaces. The chemistry of formate interactions with TiO{sub 2}(110) has been investigated by several groups, but there is little information on the structure of the adsorbate/surface complex. Recently the authors combined high-energy x-ray photoelectron diffraction (XPD) measurements at PNNL with low-energy scanned-angle and scanned-energy photoelectron diffraction measurements at the ALS to investigate the structure of the formate ion on TiO{sub 2}(110) in detail. The high-energy XPD results reveal that formate binds through the oxygens in a bidentate fashion to Ti cation rows along the [001] direction with an O-C-O bond angle of about 126{degrees}. Low-energy photoelectron diffraction data, which is briefly described below, was used to identify the specific bonding geometry, including the bond length between the Ti cation and the oxygen in the formate.

Effect of TiO2 nanotube length and lateral tubular spacing on ...

Indian Academy of Sciences (India)

Abstract. The main objective of this study is to show the effect of TiO2 nanotube length, diameter and intertubular ... formation of nanotube arrays spread uniformly over a large area. ... 36, 48 and 72 h at an applied voltage of 40 V. The anodized ... and phase analysis for the obtained nanotubes were done .... Using an extra-.

Presence of a monoclinic (Pm) phase in the morphotropic phase boundary region of multiferroic (1 − x)Bi(Ni{sub 1/2}Ti{sub 1/2})O{sub 3}-xPbTiO{sub 3} solid solution: A Rietveld study

Energy Technology Data Exchange (ETDEWEB)

Pandey, Rishikesh, E-mail: akhilesh-bhu@yahoo.com, E-mail: aksingh.mst@itbhu.ac.in; Singh, Akhilesh Kumar, E-mail: akhilesh-bhu@yahoo.com, E-mail: aksingh.mst@itbhu.ac.in [School of Materials Science and Technology, Indian Institute of Technology (Banaras Hindu University), Varanasi 221005 (India)

2014-07-28

We present here the results of structural studies on multiferroic (1 − x)Bi(Ni{sub 1/2}Ti{sub 1/2})O{sub 3}-xPbTiO{sub 3} solid solution using Rietveld analysis on powder x-ray diffraction data in the composition range 0.35 ≤ x ≤ 0.55. The stability region of various crystallographic phases at room temperature for (1 − x)Bi(Ni{sub 1/2}Ti{sub 1/2})O{sub 3}-xPbTiO{sub 3} is determined precisely. Structural transformation from pseudo-cubic (x ≤ 0.40) to tetragonal (x ≥ 0.50) phase is observed via phase coexistence region demarcating the morphotropic phase boundary. The morphotropic phase boundary region consists of coexisting tetragonal and monoclinic structures with space group P4mm and Pm, respectively, stable in composition range 0.41 ≤ x ≤ 0.49 as confirmed by Rietveld analysis. The results of Rietveld analysis completely rule out the coexistence of rhombohedral and tetragonal phases in the morphotropic phase boundary region reported by earlier workers. A comparison between the bond lengths for “B-site cations-oxygen anions” obtained after Rietveld refinement, with the bond length calculated using Shannon-Prewitt ionic radii, reveals the ionic nature of B-O (Ni/Ti-O) bonds for the cubic phase and partial covalent character for the other crystallographic phases.

[Effect of TiO2-SiO2-SnOx film with different firing temperatures on bond strength of low-fusing dental porcelain to pure titanium].

Science.gov (United States)

Zhang, Zichuan; Zhang, Pei

2015-07-01

To evaluate the influence of TiO(2)-SiO(2)-SnOx nano-coatings with different firing temperatures on the bond strength of low-fusing dental porcelain to pure titanium. The surface of pure titanium was coated uniformly with TiO(2)-SiO(2)-SnOx nano-coatings by solution-gelatin (Sol-Gel) technology and then fired at 300 °C (group A) or 750 °C (group B) for 1 h. The specimens without any coatings were the control group (group C). There were 10 specimens in each group. Dental porcelain was sintered on the surface of titanium specimens. Surface roughness and contact angle of the coatings were also detected. The titanium-porcelain bond strength was investigated according to YY 0621-2008 standards using three-point flexure bond test. The phase composition of the TiO(2)-SiO(2)-SnOx nano-coatings was characterized by X-ray diffraction(XRD). The interface of titanium-porcelain and TiO(2)-SiO(2)-SnOx nano-coatings were observed using scanning electron microscope (SEM). No rutile phase was found in these specimens of group A and group B. The surface roughness of group A, B, C was (0.97 ± 0.06), (0.99 ± 0.03), (0.96 ± 0.07) µm, respectively. No significant difference was found among the three groups. Compared with that of group C (64.37° ± 3.01°), contact angles detected in group A (52.04° ± 3.15°) and group B (85.27° ± 4.17°) were significantly different (P porcelain in group A [(35.66 ± 2.65) MPa] was significantly increased compared with those in group B [(26.18 ± 2.22) MPa] and group C [(31.66 ± 3.52) MPa]. SEM photomicrographs of titanium-porcelain interface morphology of the specimens before porcelain sintering showed that TiO(2)-SiO(2)-SnOx nano-coatings in group A were compact and homogeneous with petty cracks and those in group B was loose and arranged disorderly. TiO(2)-SiO(2)-SnOx nano-coating fired at 300 °C is significantly effective in improving the titanium-porcelain bond strength.

Plasma-sprayed CaTiSiO5 ceramic coating on Ti-6Al-4V with excellent bonding strength, stability and cellular bioactivity

Science.gov (United States)

Wu, Chengtie; Ramaswamy, Yogambha; Liu, Xuanyong; Wang, Guocheng; Zreiqat, Hala

2008-01-01

Novel Ca-Si-Ti-based sphene (CaTiSiO5) ceramics possess excellent chemical stability and cytocompatibility. The aim of this study was to prepare sphene coating on titanium alloy (Ti-6Al-4V) for orthopaedic applications using the plasma spray method. The phase composition, surface and interface microstructure, coating thickness, surface roughness and bonding strength of the plasma-sprayed sphene coating were analysed using X-ray diffraction, scanning electron microscopy, atomic force microscopy and the standard mechanical testing of the American Society for Testing and Materials, respectively. The results indicated that sphene coating was obtained with a uniform and dense microstructure at the interface of the Ti-6Al-4V surface and the thickness and surface roughness of the coating were approximately 150 and 10 μm, respectively. Plasma-sprayed sphene coating on Ti-6Al-4V possessed a significantly improved bonding strength and chemical stability compared with plasma-sprayed hydroxyapatite (HAp) coating. Plasma-sprayed sphene coating supported human osteoblast-like cell (HOB) attachment and significantly enhanced HOB proliferation and differentiation compared with plasma-sprayed HAp coating and uncoated Ti-6Al-4V. Taken together, plasma-sprayed sphene coating on Ti-6Al-4V possessed excellent bonding strength, chemical stability and cellular bioactivity, indicating its potential application for orthopaedic implants. PMID:18664431

Charge transfer and bond lengths in YBa2Cu3-xMxO6+y

International Nuclear Information System (INIS)

Jorgensen, J.D.; Rhyne, J.J.; Neumann, D.A.; Miceli, P.F.; Tarascon, J.M.; Greene, L.H.; Barboux, P.

1989-01-01

We discuss the effects of doping on the Cu chain sites in YBa 2 Cu 3-x M x O 6+y . The relationship between bond lengths obtained from neutron scattering and charge transfer is evaluated in terms of bond valence. In particular, it is concluded that removing an oxygen from the chains transfers one electron to the planes. 24 refs., 3 figs

First-principles analysis of ferroelectric transition in MnSnO3 and MnTiO3 perovskites

Science.gov (United States)

Kang, Sung Gu

2018-06-01

The ferroelectric instabilities of an artificially adopted Pnma structure in low tolerance perovskites have been explored (Kang et al., 2017) [4], where an unstable A-site environment was reported to be the major driving source for the low tolerance perovskites to exhibit ferroelectric instability. This study examined the ferroelectric transition of two magnetic perovskite materials, MnSnO3 and MnTiO3, in Pnma phase. Phase transitions to the Pnma phase at elevated pressures were observed. MnSnO3, which has a lower (larger) tolerance factor (B-site cation radius), showed a higher ferroelectric mode amplitude than MnTiO3. The distribution of the bond length of Mn-O and the mean quadratic elongation (QE) of octahedra (SnO6 or TiO6) were investigated for structural analysis. However, MnTiO3 showed a larger spontaneous polarization than MnSnO3 due to high Born effective charges of titanium. This study is useful because it provides a valuable pathway to the design of promising multiferroic materials.

Crystal structure of Mo/sub 0.975/Ti/sub 0.025/O2 between 24 and 9000C

International Nuclear Information System (INIS)

Ghedira, M.; Do-Dinh, C.; Marezio, M.; Mercier, J.

1985-01-01

Structure of Mo/sub 0.975/Ti/sub 0.025/O 2 has been refined from single-crystal X-ray data at room temperature, 300, 500, 700, and 900 0 C. The variation of the lattice parameters as a function of temperature has been measured up to 1100 0 C. The existence of the Mo-Mo bonds of second order across the shared octahedral edge is confirmed. The bond strength-bond length method of Zachariasen gives the correct valence for the cations, but yields 2.168 for O(1) and 1.832 for O(2). These unreal charges are attributed to the presence of the Mo-Mo double bonds. The same calculation applied to the isostructural VO 2 gives the correct valences for all atoms. The structure of Mo/sub 0.975/Ti/sub 0.025/O 2 remains almost unchanged up to 900 0 C. The observed small variations indicate that at a temperature higher than 1100 0 C, Mo/sub 0.975/Ti/sub 0.025/O 2 should undergo a phase transition where the double bonds would become either single or be broken completely, in which case the tetragonal rutile structure would be obtained. 11 references, 2 figures, 5 tables

Short-length and high-density TiO2 nanorod arrays for the efficient charge separation interface in perovskite solar cells

International Nuclear Information System (INIS)

Xiao, Guannan; Shi, Chengwu; Zhang, Zhengguo; Li, Nannan; Li, Long

2017-01-01

The TiO 2 nanorod arrays with the length of 70 nm, the diameter of 20 nm, and the areal density of 1000 µm −2 were firstly prepared by the hydrothermal method using the aqueous grown solution of 38 mM titanium isopropoxide and 6 M hydrochloric acid at 170 °C for 60 min. Over-500 nm-thickness CH 3 NH 3 PbI 3−x Br x absorber layers were successfully obtained by sequential deposition routes using 1.7 M PbI 2 ·DMSO complex precursor solution and 0.465 M isopropanol solution of the methylammonium halide mixture with the molar ratio of CH 3 NH 3 I/CH 3 NH 3 Br=85/15. The perovskite solar cells based on the TiO 2 nanorod array and 560 nm-thickness CH 3 NH 3 PbI 3−x Br x absorber layer exhibited the best photoelectric conversion efficiency (PCE) of 15.93%, while the corresponding planar perovskite solar cells without the TiO 2 nanorod array and with 530 nm-thickness CH 3 NH 3 PbI 3−x Br x absorber layer gave the best PCE of 12.82% at the relative humidity of 50–54%. - Graphical abstract: The TiO 2 nanorod arrays with the length of 70 nm, the diameter of 20 nm, and the areal density of 1000 µm −2 were prepared by the hydrothermal method using the aqueous grown solution of 38 mM titanium isopropoxide and 6 M hydrochloric acid at 170 °C for 60 min. The optimal annealing temperature of TiO 2 nanorod arrays was 450 °C. The perovskite solar cells based on the TiO 2 nanorod array and 560 nm-thickness CH 3 NH 3 PbI 3−x Br x absorber layer exhibited the best photoelectric conversion efficiency (PCE) of 15.93% and the average PCE of 13.41±2.52%, while the corresponding planar perovskite solar cells without the TiO 2 nanorod array and with 530 nm-thickness CH 3 NH 3 PbI 3−x Br x absorber layer gave the best PCE of 12.82% and the average PCE of 10.54±2.28% at the relative humidity of 50–54%. - Highlights: • Preparation of TiO 2 nanorod array with length of 70 nm and density of 1000 µm −2 . • Influence of annealing temperatures on the -OH content of TiO

Diffusion length in nanoporous TiO2 films under above-band-gap illumination

Directory of Open Access Journals (Sweden)

J. D. Park

2014-06-01

Full Text Available We determined the carrier diffusion lengths in TiO2 nanoporous layers of dye-sensitized solar cells by using scanning photocurrent microscopy using an ultraviolet laser. Here, we excited the carrier directly in the nanoporous layers where the diffusion lengths were found to 140 μm as compared to that of visible illumination measured at 90 μm. The diffusion length decreased with increasing laser modulation frequency, in which we determined the electron lifetimes and the diffusion coefficients for both visible and UV illuminations. The diffusion lengths have been studied in terms of the sintering temperatures for both cells with and without binding molecules. We found a strong correlation between the diffusion length and the overall light-to-current conversion efficiency, proving that improving the diffusion length and hence the interparticle connections, is key to improving cell efficiency.

Linear electro-optical properties of tetragonal BaTiO 3

Indian Academy of Sciences (India)

Linear optical susceptibility and clamped linear electro-optical tensor coefficients of tetragonal BaTiO3 are calculated using a formalism based on bond charge theory. Calculated values are in close agreement with experimental data. The covalent Ti–O bonds constituting distorted TiO6 octahedral groups are found to be ...

Improvement of epoxy resin properties by incorporation of TiO2 nanoparticles surface modified with gallic acid esters

International Nuclear Information System (INIS)

Radoman, Tijana S.; Džunuzović, Jasna V.; Jeremić, Katarina B.; Grgur, Branimir N.; Miličević, Dejan S.; Popović, Ivanka G.; Džunuzović, Enis S.

2014-01-01

Highlights: • Nanocomposites of epoxy resin and TiO 2 nanoparticles surface modified with gallates. • The T g of epoxy resin was increased by incorporation of surface modified TiO 2 . • WVTR of epoxy resin decreased in the presence of surface modified TiO 2 nanoparticles. • WVTR of nanocomposites was reduced with increasing gallates hydrophobic chain length. • Modified TiO 2 nanoparticles react as oxygen scavengers, inhibiting steel corrosion. - Abstract: Epoxy resin/titanium dioxide (epoxy/TiO 2 ) nanocomposites were obtained by incorporation of TiO 2 nanoparticles surface modified with gallic acid esters in epoxy resin. TiO 2 nanoparticles were obtained by acid catalyzed hydrolysis of titanium isopropoxide and their structural characterization was performed by X-ray diffraction and transmission electron microscopy. Three gallic acid esters, having different hydrophobic part, were used for surface modification of the synthesized TiO 2 nanoparticles: propyl, hexyl and lauryl gallate. The gallate chemisorption onto surface of TiO 2 nanoparticles was confirmed by Fourier transform infrared and ultraviolet–visible spectroscopy, while the amount of surface-bonded gallates was determined using thermogravimetric analysis. The influence of the surface modified TiO 2 nanoparticles, as well as the length of hydrophobic part of the gallate used for surface modification of TiO 2 nanoparticles, on glass transition temperature, barrier, dielectric and anticorrosive properties of epoxy resin was investigated by differential scanning calorimetry, water vapor transmission test, dielectric spectroscopy, electrochemical impedance spectroscopy and polarization measurements. Incorporation of surface modified TiO 2 nanoparticles in epoxy resin caused increase of glass transition temperature and decrease of the water vapor permeability of epoxy resin. The water vapor transmission rate of epoxy/TiO 2 nanocomposites was reduced with increasing hydrophobic part chain length of

Enhanced Bonding of Silver Nanoparticles on Oxidized TiO2(110)

DEFF Research Database (Denmark)

Hansen, Jonas Ørbæk; Salazar, Estephania Lira; Galliker, Patrick

2010-01-01

The nucleation and growth of silver nanoclusters on TiO2(110) surfaces with on-top O adatoms (oxidized TiO2), surface O vacancies and H adatoms (reduced TiO2) have been studied. From the interplay of scanning tunneling microscopy/photoelectron spectroscopy experiments and density functional theor...

TiO2/Gold nanocomposite as an extremely sensitive molecule sensor for NO2 detection: A DFT study

Directory of Open Access Journals (Sweden)

Amirali Abbasi

2016-07-01

Full Text Available First-principles calculations within density functional theory (DFT have been performed to investigate the interactions of NO2 molecules with TiO2/Gold nanocomposites in order to completely exploit the adsorption properties of these nanostructures. Given the need to further comprehend the behavior of the NO2 molecules positioned between the TiO2 nanoparticle and Au monolayer, we have geometrically optimized the complex systems consisting of the NO2 molecule oriented at appropriate positions between the nanoparticle and Au monolayer. The structural properties such as bond lengths, bond angles, adsorption energies and Mulliken population analysis and the electronic properties including the density of states and molecular orbitals have been also analyzed in detail. The results indicate that the interaction between NO2 and undoped TiO2-N/Gold nanocomposites is stronger than that between gas molecules and N-doped TiO2/Gold nanocomposites, which reveals that the pristine nanocomposite can react with NO2 molecule more efficiently. Therefore, the obtained results also suggest a theoretical basis for the potential applications of TiO2/Gold nanocomposites in gas sensing, which could help in the developing of novel TiO2 based advanced sensor devices.

Bond-Length Distortions in Strained Semiconductor Alloys

International Nuclear Information System (INIS)

Woicik, J.C.; Pellegrino, J.G.; Steiner, B.; Miyano, K.E.; Bompadre, S.G.; Sorensen, L.B.; Lee, T.; Khalid, S.

1997-01-01

Extended x-ray absorption fine structure measurements performed at In-K edge have resolved the outstanding issue of bond-length strain in semiconductor-alloy heterostructures. We determine the In-As bond length to be 2.581±0.004 Angstrom in a buried, 213 Angstrom thick Ga 0.78 In 0.22 As layer grown coherently on GaAs(001). This bond length corresponds to a strain-induced contraction of 0.015±0.004 Angstrom relative to the In-As bond length in bulk Ga 1-x In x As of the same composition; it is consistent with a simple model which assumes a uniform bond-length distortion in the epilayer despite the inequivalent In-As and Ga-As bond lengths. copyright 1997 The American Physical Society

Short-length and high-density TiO{sub 2} nanorod arrays for the efficient charge separation interface in perovskite solar cells

Energy Technology Data Exchange (ETDEWEB)

Xiao, Guannan; Shi, Chengwu, E-mail: shicw506@foxmail.com; Zhang, Zhengguo; Li, Nannan; Li, Long

2017-05-15

The TiO{sub 2} nanorod arrays with the length of 70 nm, the diameter of 20 nm, and the areal density of 1000 µm{sup −2} were firstly prepared by the hydrothermal method using the aqueous grown solution of 38 mM titanium isopropoxide and 6 M hydrochloric acid at 170 °C for 60 min. Over-500 nm-thickness CH{sub 3}NH{sub 3}PbI{sub 3−x}Br{sub x} absorber layers were successfully obtained by sequential deposition routes using 1.7 M PbI{sub 2}·DMSO complex precursor solution and 0.465 M isopropanol solution of the methylammonium halide mixture with the molar ratio of CH{sub 3}NH{sub 3}I/CH{sub 3}NH{sub 3}Br=85/15. The perovskite solar cells based on the TiO{sub 2} nanorod array and 560 nm-thickness CH{sub 3}NH{sub 3}PbI{sub 3−x}Br{sub x} absorber layer exhibited the best photoelectric conversion efficiency (PCE) of 15.93%, while the corresponding planar perovskite solar cells without the TiO{sub 2} nanorod array and with 530 nm-thickness CH{sub 3}NH{sub 3}PbI{sub 3−x}Br{sub x} absorber layer gave the best PCE of 12.82% at the relative humidity of 50–54%. - Graphical abstract: The TiO{sub 2} nanorod arrays with the length of 70 nm, the diameter of 20 nm, and the areal density of 1000 µm{sup −2} were prepared by the hydrothermal method using the aqueous grown solution of 38 mM titanium isopropoxide and 6 M hydrochloric acid at 170 °C for 60 min. The optimal annealing temperature of TiO{sub 2} nanorod arrays was 450 °C. The perovskite solar cells based on the TiO{sub 2} nanorod array and 560 nm-thickness CH{sub 3}NH{sub 3}PbI{sub 3−x}Br{sub x} absorber layer exhibited the best photoelectric conversion efficiency (PCE) of 15.93% and the average PCE of 13.41±2.52%, while the corresponding planar perovskite solar cells without the TiO{sub 2} nanorod array and with 530 nm-thickness CH{sub 3}NH{sub 3}PbI{sub 3−x}Br{sub x} absorber layer gave the best PCE of 12.82% and the average PCE of 10.54±2.28% at the relative humidity of 50–54%. - Highlights: �

Anodic Fabrication of Ti-Nb-Zr-O Nanotube Arrays

Directory of Open Access Journals (Sweden)

Qiang Liu

2014-01-01

Full Text Available Highly ordered Ti-Nb-Zr-O nanotube arrays were fabricated through pulse anodic oxidation of Ti-Nb-Zr alloy in 1 M NaH2PO4 containing 0.5 wt% HF electrolytes. The effect of anodization parameters and Zr content on the microstructure and composition of Ti-Nb-Zr-O nanotubes was investigated using a scanning electron microscope equipped with energy dispersive X-ray analysis. It was found that length of the Ti-Nb-Zr-O nanotubes increased with increase of Zr contents. The diameter and the length of Ti-Nb-Zr-O nanotubes could be controlled by pulse voltage. XRD analysis of Ti-Nb-Zr-O samples annealed at 500°C in air indicated that the (101 diffraction peaks shifted from 25.78° to 25.05° for annealed Ti-Nb-Zr-O samples with different Zr contents because of larger lattice parameter of Ti-Nb-Zr-O compared to that of undoped TiO2.

Chemically synthesized TiO2 and PANI/TiO2 thin films for ethanol sensing applications

Science.gov (United States)

Gawri, Isha; Ridhi, R.; Singh, K. P.; Tripathi, S. K.

2018-02-01

Ethanol sensing properties of chemically synthesized titanium dioxide (TiO2) and polyaniline/titanium dioxide nanocomposites (PANI/TiO2) had been performed at room temperature. In-situ oxidative polymerization process had been employed with aniline as a monomer in presence of anatase titanium dioxide nanoparticles. The prepared samples were structurally and morphologically characterized by x-ray diffraction, fourier transform infrared spectra, high resolution-transmission electron microscopy and field emission-scanning electron microscopy. The crystallinity of PANI/TiO2 nanocomposite was revealed by XRD and FTIR spectra confirmed the presence of chemical bonding between the polymer chains and metal oxide nanoparticles. HR-TEM micrographs depicted that TiO2 particles were embedded in polymer matrix, which provides an advantage over pure TiO2 nanoparticles in efficient adsorption of vapours. These images also revealed that the TiO2 nanoparticles were irregular in shape with size around 17 nm. FE-SEM studies revealed that in the porous structure of PANI/TiO2 film, the intercalation of TiO2 in PANI chains provides an advantage over pure TiO2 film for uniform interaction with ethanol vapors. The sensitivity values of prepared samples were examined towards ethanol vapours at room temperature. The PANI/TiO2 nanocomposite exhibited better sensing response and faster response-recovery examined at different ethanol concentrations ranging from 5 ppm to 20 ppm in comparison to pure TiO2 nanoparticles. The increase in vapour sensing of PANI/TiO2 sensing film as compared to pure TiO2 film had been explained in detail with the help of gas sensing mechanism of TiO2 and PANI/TiO2. This provides strong evidence that gas sensing properties of TiO2 had been considerably improved and enhanced with the addition of polymer matrix.

The Effect of Titanium Dioxide (TiO2) Nanoparticles on Hydroxyapatite (HA)/TiO2 Composite Coating Fabricated by Electrophoretic Deposition (EPD)

Science.gov (United States)

Amirnejad, M.; Afshar, A.; Salehi, S.

2018-05-01

Composite coatings of Hydroxyapatite (HA) with ceramics, polymers and metals are used to modify the surface structure of implants. In this research, HA/TiO2 composite coating was fabricated by electrophoretic deposition (EPD) on 316 stainless steel substrate. HA/TiO2 composite coatings with 5, 10 and 20 wt.% of TiO2, deposited at 40 V and 90 s as an optimum condition. The samples coated at this condition led to an adherent, continuous and crack-free coating. The influence of TiO2 content was studied by performing different characterization methods such as scanning electron microscopy (SEM), energy dispersive x-ray spectroscopy (EDS), corrosion resistance in simulated body fluid (SBF), coating's dissolution rate in physiological solution and bond strength to the substrate. The results showed that the higher amount of TiO2 in the composite coating led to increase in bond strength of coating to stainless steel substrate from 3 MPa for HA coating to 5.5 MPa for HA-20 wt.% TiO2 composite coating. In addition, it caused to reduction of corrosion current density of samples in the SBF solution from 18.92 μA/cm2 for HA coating to 6.35 μA/cm2 for HA-20 wt.% TiO2 composite coating.

The Effect of Titanium Dioxide (TiO2) Nanoparticles on Hydroxyapatite (HA)/TiO2 Composite Coating Fabricated by Electrophoretic Deposition (EPD)

Science.gov (United States)

Amirnejad, M.; Afshar, A.; Salehi, S.

2018-04-01

Composite coatings of Hydroxyapatite (HA) with ceramics, polymers and metals are used to modify the surface structure of implants. In this research, HA/TiO2 composite coating was fabricated by electrophoretic deposition (EPD) on 316 stainless steel substrate. HA/TiO2 composite coatings with 5, 10 and 20 wt.% of TiO2, deposited at 40 V and 90 s as an optimum condition. The samples coated at this condition led to an adherent, continuous and crack-free coating. The influence of TiO2 content was studied by performing different characterization methods such as scanning electron microscopy (SEM), energy dispersive x-ray spectroscopy (EDS), corrosion resistance in simulated body fluid (SBF), coating's dissolution rate in physiological solution and bond strength to the substrate. The results showed that the higher amount of TiO2 in the composite coating led to increase in bond strength of coating to stainless steel substrate from 3 MPa for HA coating to 5.5 MPa for HA-20 wt.% TiO2 composite coating. In addition, it caused to reduction of corrosion current density of samples in the SBF solution from 18.92 μA/cm2 for HA coating to 6.35 μA/cm2 for HA-20 wt.% TiO2 composite coating.

Titanium Insertion into CO Bonds in Anionic Ti-CO2 Complexes.

Science.gov (United States)

Dodson, Leah G; Thompson, Michael C; Weber, J Mathias

2018-03-22

We explore the structures of [Ti(CO 2 ) y ] - cluster anions using infrared photodissociation spectroscopy and quantum chemistry calculations. The existence of spectral signatures of metal carbonyl CO stretching modes shows that insertion of titanium atoms into C-O bonds represents an important reaction during the formation of these clusters. In addition to carbonyl groups, the infrared spectra show that the titanium center is coordinated to oxalato, carbonato, and oxo ligands, which form along with the metal carbonyls. The presence of a metal oxalato ligand promotes C-O bond insertion in these systems. These results highlight the affinity of titanium for C-O bond insertion processes.

Ab initio hybrid DFT calculations of BaTiO{sub 3}, PbTiO{sub 3}, SrZrO{sub 3} and PbZrO{sub 3} (111) surfaces

Energy Technology Data Exchange (ETDEWEB)

Eglitis, Roberts I., E-mail: rieglitis@gmail.com

2015-12-15

Highlights: • Surface energies for AO{sub 3}-term (111) surfaces are larger than for Ti (Zr)-term surfaces. • A increase of Ti−O (Zr−O) bond covalency near the ABO{sub 3} (111) surface relative to the bulk is observed. • The ABO{sub 3} (111) surface energy is larger than the earlier calculated (001) surface energy. • Band gap for PbTiO{sub 3}, SrZrO{sub 3} and PbZrO{sub 3} (111) surfaces becomes smaller, but for BaTiO{sub 3} (111) larger with respect to the bulk . - Abstract: The results of ab initio calculations for polar BaTiO{sub 3}, PbTiO{sub 3}, SrZrO{sub 3} and PbZrO{sub 3} (111) surfaces using the CRYSTAL code are presented. By means of the hybrid B3LYP approach, the surface relaxation has been calculated for two possible B (B = Ti or Zr) or AO{sub 3} (A = Ba, Pb or Sr) BaTiO{sub 3}, PbTiO{sub 3}, SrZrO{sub 3} and PbZrO{sub 3} (111) surface terminations. According to performed B3LYP calculations, all atoms of the first surface layer, for both terminations, relax inwards. The only exception is a small outward relaxation of the PbO{sub 3}-terminated PbTiO{sub 3} (111) surface upper layer Pb atom. B3LYP calculated surface energies for BaO{sub 3}, PbO{sub 3}, SrO{sub 3} and PbO{sub 3}-terminated BaTiO{sub 3}, PbTiO{sub 3}, SrZrO{sub 3} and PbZrO{sub 3} (111) surfaces are considerably larger than the surface energies for Ti (Zr)-terminated (111) surfaces. Performed B3LYP calculations indicate a considerable increase of Ti−O (Zr−O) chemical bond covalency near the BaTiO{sub 3}, PbTiO{sub 3}, SrZrO{sub 3} and PbZrO{sub 3} (111) surface relative to the BaTiO{sub 3}, PbTiO{sub 3}, SrZrO{sub 3} and PbZrO{sub 3} bulk. Calculated band gaps at the Γ-point near the PbTiO{sub 3}, SrZrO{sub 3} and PbZrO{sub 3} (111) surfaces are reduced, but near BaTiO{sub 3} (111) surfaces increased, with respect to the BaTiO{sub 3}, PbTiO{sub 3}, SrZrO{sub 3} and PbZrO{sub 3} bulk band gap at the Γ-point values.

A theoretical investigation of the interaction of Immucillin-A with N-doped TiO2 anatase nanoparticles: Applications to nanobiosensors and nanocarriers

Directory of Open Access Journals (Sweden)

Amirali Abbasi

2017-02-01

Full Text Available Objective(s: Adsorption of IMMUCILLIN-A (BCX4430 molecule on the pristine and N-doped TiO2 anatase nanoparticles were studied using the density functional theory (DFT calculations. The adsorption energy analysis indicated that TiO2+IMMUCILLIN-A complexes including OC-substituted TiO2 have higher adsorption energy than the complexes with OT substituted TiO2, thus providing more stable configurations. Methods: The structural properties including bond lengths, adsorption energies and bond angles were analysed. The electronic structure of the adsorption system were investigated in view of the density of states, molecular orbitals and Mulliken charge analysis.Results: The results show that, the interaction of IMMUCILLIN-A drug with N-doped TiO2 nanoparticles is more energetically favorable than the interaction with the pristine ones, suggesting that the N-doped nanoparticles can react with IMMUCILLIN-A drug more efficiently. The Mulliken charge analysis also suggests a charge transfer from IMMUCILLIN-A molecule to the TiO2 nanoparticle.Conclusions: Based on obtained results, it can be concluded that the N-doped TiO2 nanoparticle could be utilized as an efficient candidate for application as highly sensitive nanobiosensors and efficient nanocarriers for IMMUCILLIN-A drugs.

Synthesis of Fe2O3/TiO2 nanorod-nanotube arrays by filling TiO2 nanotubes with Fe

International Nuclear Information System (INIS)

Mohapatra, Susanta K; Banerjee, Subarna; Misra, Mano

2008-01-01

Synthesis of hematite (α-Fe 2 O 3 ) nanostructures on a titania (TiO 2 ) nanotubular template is carried out using a pulsed electrodeposition technique. The TiO 2 nanotubes are prepared by the sonoelectrochemical anodization method and are filled with iron (Fe) by pulsed electrodeposition. The Fe/TiO 2 composite is then annealed in an O 2 atmosphere to convert it to Fe 2 O 3 /TiO 2 nanorod-nanotube arrays. The length of the Fe 2 O 3 inside the TiO 2 nanotubes can be tuned from 50 to 550 nm by changing the deposition time. The composite material is characterized by scanning electron microscopy, transmission electron microscopy and diffuse reflectance ultraviolet-visible studies to confirm the formation of one-dimensional Fe 2 O 3 /TiO 2 nanorod-nanotube arrays. The present approach can be used for designing variable one-dimensional metal oxide heterostructures

Synthesis of titanate, TiO2 (B), and anatase TiO2 nanofibers from natural rutile sand

International Nuclear Information System (INIS)

Pavasupree, Sorapong; Suzuki, Yoshikazu; Yoshikawa, Susumu; Kawahata, Ryoji

2005-01-01

Titanate nanofibers were synthesized by hydrothermal method (150 deg. C for 72 h) using natural rutile sand as the starting materials. TiO 2 (B) and anatase TiO 2 (high crystallinity) nanofibers with the diameters of 20-100 nm and the lengths of 10-100 μm were obtained by calcined titanate nanofibers for 4 h at 400 and 700 deg. C (in air), respectively. The samples characterized by XRD, SEM, TEM, SAED, HRTEM, and BET surface area. This synthesis method provides a simple route to fabricate one-dimensional nanostructured TiO 2 from low cost material. -- Graphical abstract: Titanate nanofibers (b) were synthesized by hydrothermal method (150 deg. C for 72 h) using natural rutile sand (a) as the starting materials. TiO 2 (B) (c) and anatase TiO 2 (d) nanofibers with the diameters of 20-50 nm and the lengths of 10-100 μm were obtained by calcined titanate nanofibers for 4 h at 400 deg. C and 700 deg. C (in air), respectively

Engineering the TiO2 -graphene interface to enhance photocatalytic H2 production.

Science.gov (United States)

Liu, Lichen; Liu, Zhe; Liu, Annai; Gu, Xianrui; Ge, Chengyan; Gao, Fei; Dong, Lin

2014-02-01

In this work, TiO2 -graphene nanocomposites are synthesized with tunable TiO2 crystal facets ({100}, {101}, and {001} facets) through an anion-assisted method. These three TiO2 -graphene nanocomposites have similar particle sizes and surface areas; the only difference between them is the crystal facet exposed in TiO2 nanocrystals. UV/Vis spectra show that band structures of TiO2 nanocrystals and TiO2 -graphene nanocomposites are dependent on the crystal facets. Time-resolved photoluminescence spectra suggest that the charge-transfer rate between {100} facets and graphene is approximately 1.4 times of that between {001} facets and graphene. Photoelectrochemical measurements also confirm that the charge-separation efficiency between TiO2 and graphene is greatly dependent on the crystal facets. X-ray photoelectron spectroscopy reveals that Ti-C bonds are formed between {100} facets and graphene, while {101} facets and {001} facets are connected with graphene mainly through Ti-O-C bonds. With Ti-C bonds between TiO2 and graphene, TiO2 -100-G shows the fastest charge-transfer rate, leading to higher activity in photocatalytic H2 production from methanol solution. TiO2 -101-G with more reductive electrons and medium interfacial charge-transfer rate also shows good H2 evolution rate. As a result of its disadvantageous electronic structure and interfacial connections, TiO2 -001-G shows the lowest H2 evolution rate. These results suggest that engineering the structures of the TiO2 -graphene interface can be an effective strategy to achieve excellent photocatalytic performances. Copyright © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Theoretical study on the correlation between the nature of atomic Li intercalation and electrochemical reactivity in TiS2 and TiO2.

Science.gov (United States)

Kim, Yang-Soo; Kim, Hee-Jin; Jeon, Young-A; Kang, Yong-Mook

2009-02-12

The electronic structures of LiTiS(2) and LiTiO(2) (having alpha-NaFeO(2) structure) have been investigated using discrete variational Xalpha molecular orbital methods. The alpha-NaFeO(2) structure is the equilibrium structure for LiCoO(2), which is widely used as a commercial cathode material for lithium secondary batteries. This study especially focused on the charge state of Li ions and the magnitude of covalency around Li ions. When the average voltage of lithium intercalation was calculated using pseudopotential methods, the average intercalation voltage of LiTiO(2) (2.076 V) was higher than that of LiTiS(2) (1.958 V). This can be explained by the differences in Mulliken charge of lithium and the bond overlap population between the intercalated Li ions and anion in LiTiO(2) as well as LiTiS(2). The Mulliken charge, which is the ionicity of Li atom, was approximately 0.12 in LiTiS(2), and the bond overlap population (BOP) indicating the covalency between Ti and S was about 0.339. When compared with the BOP (0.6) of C-H, which is one of the most famous example of covalent bonding, the intercalated Li ions in LiTiS(2) tend to form a quite strong covalent bond with the host material. In contrast, the Mulliken charge of lithium was about 0.79, which means that Li is fully ionized and the BOP, the covalency between Ti and O, was 0.181 in LiTiO(2). Because of the high ionicity of Li and the weak covalency between Ti and the nearest anion, LiTiO(2) has a higher intercalation voltage than LiTiS(2).

Thermal degradation of TiO2 nanotubes on titanium

Science.gov (United States)

Shivaram, Anish; Bose, Susmita; Bandyopadhyay, Amit

2014-10-01

The objective of this research was to study thermal degradation behavior of TiO2 nanotubes on titanium (Ti). TiO2 nanotubes were grown via anodization method on commercially pure Ti (Cp-Ti) discs using two different electrolytes, 1 vol. % HF in deionized (DI) water and 1 vol. % HF + 0.5 wt. % NH4F + 10 vol. % DI water in ethylene glycol, to obtain nanotubes with two different lengths, 300 nm and 950 nm keeping the nanotube diameter constant at 100 ± 20 nm. As grown TiO2 nanotubes were subjected to heat treatment to understand thermal degradation as a function of both temperature and hold time. The signs of degradation were observed mainly when amorphous nanotubes started to crystallize, however the crystallization temperature varied based on TiO2 nanotubes length and anodizing condition. Overall, 300 nm nanotubes were thermally stable at least up to 400 °C for 12 h, while the 950 nm long nanotubes show signs of degradation from 400 °C for 6 h only. Clearly, length of nanotubes, heat treatment temperature as well as hold times show influence toward degradation kinetics of TiO2 nanotubes on titanium.

Combination of short-length TiO_2 nanorod arrays and compact PbS quantum-dot thin films for efficient solid-state quantum-dot-sensitized solar cells

International Nuclear Information System (INIS)

Zhang, Zhengguo; Shi, Chengwu; Chen, Junjun; Xiao, Guannan; Li, Long

2017-01-01

Graphical abstract: The TiO_2 nanorod array with the length of 600 nm, the diameter of 20 nm, the areal density of 500 μm"−"2 was successfully prepared. The compact PbS quantum-dot thin film was firstly obtained on the TiO_2 nanorod array by spin-coating-assisted successive ionic layer absorption and reaction with using 1,2-ethanedithiol. The photoelectric conversion efficiency (PCE) of the compact PbS quantum-dot thin film sensitized solar cells achieved 4.10% using spiro-OMeTAD as a hole transporting layer, while the PCE of the PbS quantum-dot sensitized solar cells was only 0.54%. - Highlights: • Preparation of TiO_2 nanorod arrays with the length of 600 nm, diameter of 20 nm. • The compact PbS QD thin film and short-length TiO_2 nanorod array were combined. • EDT addition improved PbS nanoparticle coverage and photovoltaic performance. • The compact PbS QD thin film sensitized solar cell achieved the PCE of 4.10%. - Abstract: Considering the balance of the hole diffusion length and the loading quantity of quantum-dots, the rutile TiO_2 nanorod array with the length of 600 nm, the diameter of 20 nm, and the areal density of 500 μm"−"2 is successfully prepared by the hydrothermal method using the aqueous grown solution of 38 mM titanium isopropoxide and 6 M hydrochloric acid at 170 °C for 105 min. The compact PbS quantum-dot thin film on the TiO_2 nanorod array is firstly obtained by the spin-coating-assisted successive ionic layer absorption and reaction with using 1,2-ethanedithiol (EDT). The result reveals that the strong interaction between lead and EDT is very important to control the crystallite size of PbS quantum-dots and obtain the compact PbS quantum-dot thin film on the TiO_2 nanorod array. The all solid-state sensitized solar cell with the combination of the short-length, high-density TiO_2 nanorod array and the compact PbS quantum-dot thin film achieves the photoelectric conversion efficiency of 4.10%, along with an open

Low-temperature Au/a-Si wafer bonding

International Nuclear Information System (INIS)

Jing, Errong; Xiong, Bin; Wang, Yuelin

2011-01-01

The Si/SiO 2 /Ti/Au–Au/Ti/a-Si/SiO 2 /Si bonding structure, which can also be used for the bonding of non-silicon material, was investigated for the first time in this paper. The bond quality test showed that the bond yield, bond repeatability and average shear strength are higher for this bonding structure. The interfacial microstructure analysis indicated that the Au-induced crystallization of the amorphous silicon process leads to big Si grains extending across the bond interface and Au filling the other regions of the bond interface, which result into a strong and void-free bond interface. In addition, the Au-induced crystallization reaction leads to a change in the IR images of the bond interface. Therefore, the IR microscope can be used to evaluate and compare the different bond strengths qualitatively. Furthermore, in order to verify the superiority of the bonding structure, the Si/SiO 2 /Ti/Au–a-Si/SiO 2 /Si (i.e. no Ti/Au layer on the a-Si surface) and Si/SiO 2 /Ti/Au–Au/Ti/SiO 2 /Si bonding structures (i.e. Au thermocompression bonding) were also investigated. For the Si/SiO 2 /Ti/Au–a-Si/SiO 2 /Si bonding structure, the poor bond quality is due to the native oxide layer on the a-Si surface, and for the Si/SiO 2 /Ti/Au–Au/Ti/SiO 2 /Si bonding structure, the poor bond quality is caused by the wafer surface roughness which prevents intimate contact and limits the interdiffusion at the bond interface.

Adsorption of small hydrocarbons on rutile TiO2(110)

Energy Technology Data Exchange (ETDEWEB)

Chen, Long; Smith, R. Scott; Kay, Bruce D.; Dohnalek, Zdenek

2016-08-01

Temperature programmed desorption and molecular beam scattering were used to study the adsorption and desorption of small hydrocarbons (n-alkanes, 1-alkenes and 1-alkynes with 1 - 4 carbon atoms of C1-C4) on rutile TiO2(110). We show that the sticking coefficients for all the hydrocarbons are close to unity (> 0.95) at an adsorption temperature of 60 K. The desorption energies for hydrocarbons of the same chain length increase from n-alkanes to 1-alkenes and to 1-alkynes. This trend is likely a consequence of an additional dative bonding of the alkene and alkyne π system to the coordinatively unsaturated Ti5c sites. Similar to previous studies on the adsorption of n-alkanes on metal and metal oxide surfaces, we find the desorption energies within each group (n-alkanes vs. 1-alkenes vs. 1-alkynes) from Ti5c sites increase linearly with the chain length. The absolute saturation coverages of each hydrocarbon on Ti5c sites were also determined. The saturation coverage of CH4, is found to be ~ 2/3 monolayer (ML). The saturation coverages of C2-C4 hydrocarbons are found nearly independent of the chain length with values of ~1/2 ML for n-alkanes and 1-alkenes and 2/3 ML for 1-alkynes. This result is surprising considering their similar sizes.

XAFS Study of Epitaxial CoxTi1-xO2-x Anatase

International Nuclear Information System (INIS)

Heald, S.M.; Chambers, S.A.; Droubay, T.

2009-01-01

Co doped TiO 2 -anatase is a promising candidate for a room-temperature ferromagnetic semiconductor. XAFS measurements have been used to investigate the local Co environment and Co valence for several Co-anatase films. The samples were grown on LaAlO 3 (001) by oxygen plasma assisted molecular beam epitaxy and on SrTiO 3 by atomic oxygen assisted MBE. Co concentrations were about 5%. The measurements were made at the PNC-CAT bending magnet and undulator beamlines at the Advanced Photon Source. For the films on LaAlO 3 , the near edge clearly shows the presence of only Co(2+), and no evidence for metallic Co, while the films on SrTiO 3 showed significant metallic Co. Analysis of the extended fine structure for the LaAlO 3 films finds that the Co substitutes for Ti with some distortion of the lattice. Both in-plane and out-of-plane Co-O bonds are expanded from the Ti-O bonds in anatase. The in-plane bonds are expanded approximately twice as much. A deficit in the oxygen coordination number suggests a correlation of oxygen vacancies with Co sites.

Defects improved photocatalytic ability of TiO2

International Nuclear Information System (INIS)

Li, Lei; Tian, Hong-Wei; Meng, Fan-Ling; Hu, Xiao-Ying; Zheng, Wei-Tao; Sun, Chang Q.

2014-01-01

Highlights: • Defect improves the photocatalytic ability by band gap narrowing and carrier life prolonging. • Atomic undercoordination shortens the local bonds, entraps, and polarizes electrons. • Polarization lowers the local workfunction and lengthens carrier life. • Entrapment and polarization narrows the band gap tuning the wavelength of absorption. - Abstract: Defect generation forms an important means modulating the photocatalytic ability of TiO 2 with mechanisms that remain yet unclear. Here we show that a spectral distillation clarifies the impact of defect on modulating the band gap, electroaffinity, and work function of the substance. Firstly, by analyzing XPS measurements, we calibrated the 2p 3/2 level of 451.47 eV for an isolated Ti atom and its shifts by 2.14 and 6.94 eV, respectively, upon Ti and TiO 2 bulk formation. Spectral difference between the defected and the un-defected TiO 2 skin revealed then that the 2p 3/2 level shifts further from 6.94 to 9.67 eV due to the defect-induced quantum entrapment. This entrapment is associated with an elevation of the upper edges of both the 2p 3/2 and the conduction band by polarization. The shortening and strengthening of bonds between undercoordinated atoms densify and entrap the core electrons, which in turn polarize the dangling bond electrons of defect atoms. The entrapment and polarization mediate thus the band gap, the electroaffinity, the work function, and the photocatalytic ability of TiO 2

Functionalized TiO2 nanoparticle containing isocyanate groups

International Nuclear Information System (INIS)

Ou, Baoli; Li, Duxin; Liu, Qingquan; Zhou, Zhihua; Liao, Bo

2012-01-01

Functionalized TiO 2 nanoparticle containing isocyanate groups can extend the TiO 2 nanoparticle chemistry, and may promote their many potential applications such as in polymer composites and coatings. This paper describes a facile method to prepare functionalized TiO 2 nanoparticle with highly reactive isocyanate groups on its surface, via the reaction between toluene-2, 4-diisocyanate (TDI) and hydroxyl on TiO 2 nanoparticle surface. The main effect factors on the reaction of TiO 2 with TDI were studied by determining the reaction extent of hydroxyl groups on TiO 2 surface. Fourier-transformed infrared spectroscopy (FTIR) and thermogravimetric analysis (TGA) confirmed that reactive isocyanate groups were covalently attached to the TiO 2 nanoparticle surface. The dispersion of the TDI-functionalized TiO 2 nanoparticle was studied by transmission electron microscopy (TEM). Owing to the TDI molecules covalently bonded on TiO 2 nanoparticle surface, it was established that the TiO 2 nanoparticle can be uniformly dispersed in toluene, thus indicating that this functionalization method can prevent TiO 2 nanoparticle from agglomerating. -- Highlights: ► TiO 2 nanoparticle was functionalized with toluene-2, 4-diisocyanate. ► Functionalized TiO 2 nanoparticle can be uniformly dispersed in xylene. ► Compatibility of TiO 2 nanoparticle and organic solvent is significantly improved. ► TiO 2 containing isocyanate groups can extend the TiO 2 nanoparticle chemistry.

Combination of short-length TiO{sub 2} nanorod arrays and compact PbS quantum-dot thin films for efficient solid-state quantum-dot-sensitized solar cells

Energy Technology Data Exchange (ETDEWEB)

Zhang, Zhengguo [School of Chemistry and Chemical Engineering, Hefei University of Technology, Hefei 230009 (China); School of Chemistry and Chemical Engineering, Beifang University of Nationalities, Yinchuan 750021 (China); Shi, Chengwu, E-mail: shicw506@foxmail.com [School of Chemistry and Chemical Engineering, Hefei University of Technology, Hefei 230009 (China); Chen, Junjun; Xiao, Guannan; Li, Long [School of Chemistry and Chemical Engineering, Hefei University of Technology, Hefei 230009 (China)

2017-07-15

Graphical abstract: The TiO{sub 2} nanorod array with the length of 600 nm, the diameter of 20 nm, the areal density of 500 μm{sup −2} was successfully prepared. The compact PbS quantum-dot thin film was firstly obtained on the TiO{sub 2} nanorod array by spin-coating-assisted successive ionic layer absorption and reaction with using 1,2-ethanedithiol. The photoelectric conversion efficiency (PCE) of the compact PbS quantum-dot thin film sensitized solar cells achieved 4.10% using spiro-OMeTAD as a hole transporting layer, while the PCE of the PbS quantum-dot sensitized solar cells was only 0.54%. - Highlights: • Preparation of TiO{sub 2} nanorod arrays with the length of 600 nm, diameter of 20 nm. • The compact PbS QD thin film and short-length TiO{sub 2} nanorod array were combined. • EDT addition improved PbS nanoparticle coverage and photovoltaic performance. • The compact PbS QD thin film sensitized solar cell achieved the PCE of 4.10%. - Abstract: Considering the balance of the hole diffusion length and the loading quantity of quantum-dots, the rutile TiO{sub 2} nanorod array with the length of 600 nm, the diameter of 20 nm, and the areal density of 500 μm{sup −2} is successfully prepared by the hydrothermal method using the aqueous grown solution of 38 mM titanium isopropoxide and 6 M hydrochloric acid at 170 °C for 105 min. The compact PbS quantum-dot thin film on the TiO{sub 2} nanorod array is firstly obtained by the spin-coating-assisted successive ionic layer absorption and reaction with using 1,2-ethanedithiol (EDT). The result reveals that the strong interaction between lead and EDT is very important to control the crystallite size of PbS quantum-dots and obtain the compact PbS quantum-dot thin film on the TiO{sub 2} nanorod array. The all solid-state sensitized solar cell with the combination of the short-length, high-density TiO{sub 2} nanorod array and the compact PbS quantum-dot thin film achieves the photoelectric conversion

LCAO calculations of SrTiO3 nanotubes

International Nuclear Information System (INIS)

Evarestov, Robert; Bandura, Andrei

2011-01-01

The large-scale first-principles simulation of the structure and stability of SrTiO 3 nanotubes is performed for the first time using the periodic PBE0 LCAO method. The initial structures of the nanotubes have been obtained by the rolling up of the stoichiometric SrTiO 3 slabs consisting of two or four alternating (001) SrO and TiO 2 atomic planes. Nanotubes (NTs) with chiralities (n,0) and (n,n) have been studied. Two different NTs were constructed for each chirality: (I) with SrO outer shell, and (II) with TiO 2 outer shell. Positions of all atoms have been optimized to obtain the most stable NT structure . In the majority of considered cases the inner or outer TiO 2 shells of NT undergo a considerable reconstruction due to shrinkage or stretching of interatomic distances in the initial cubic perovskite structure. There were found two types of surface reconstruction: (1) breaking of Ti-O bonds with creating of Ti = O titanyl groups in outer surface; (2) inner surface folding due to Ti-O-Ti bending. Based on strain energy calculations the largest stability was found for (n,0) NTs with TiO 2 outer shell.

Polymer dots grafted TiO2 nanohybrids as high performance visible light photocatalysts.

Science.gov (United States)

Li, Gen; Wang, Feng; Liu, Peng; Chen, Zheming; Lei, Ping; Xu, Zhongshan; Li, Zengxi; Ding, Yanfen; Zhang, Shimin; Yang, Mingshu

2018-04-01

As a new member of carbon dots (CDs), Polymer dots (PDs) prepared by hydrothermal treatment of polymers, usually consist of the carbon core and the connected partially degraded polymer chains. This type of CDs might possess aqueous solubility, non-toxicity, excellent stability against photo-bleaching and high visible light activity. In this research, PDs were prepared by a moderate hydrothermal treatment of polyvinyl alcohol, and PDs grafted TiO 2 (PDs-TiO 2 ) nanohybrids with TiOC bonds were prepared by a facile in-situ hydrothermal treatment of PDs and Ti (SO 4 ) 2 . Under visible light irradiation, the PDs-TiO 2 demonstrate excellent photocatalytic activity for methyl orange degradation, and the photocatalytic rate constant of PDs-TiO 2 is 3.6 and 9.5 times higher than that of pure TiO 2 and commercial P25, respectively. In addition, the PDs-TiO 2 exhibit good recycle stability under UV-Vis light irradiation. The interfacial TiOC bonds and the π-conjugated structures in PDs-TiO 2 can act as the pathways to quickly transfer the excited electrons between PDs and TiO 2 , therefore contribute to the excellent photocatalytic activity. Copyright © 2018 Elsevier Ltd. All rights reserved.

Microstructure and bonding mechanism of Al/Ti bonded joint using Al-10Si-1Mg filler metal

International Nuclear Information System (INIS)

Sohn, Woong H.; Bong, Ha H.; Hong, Soon H.

2003-01-01

The microstructures and liquid state diffusion bonding mechanism of cp-Ti to 1050 Al using an Al-10.0wt.%Si-1.0wt.%Mg filler metal with 100 μm in thickness have been investigated at 620 deg. C under 1x10 -4 Torr. The effects of bonding process parameters on microstructure of bonded joint have been analyzed by using an optical microscope, AES, scanning electron microscopy and EDS. The interfacial bond strength of Al/Ti bonded joints was measured by the single lap shear test. The results show that the bonding at the interface between Al and filler metal proceeds by wetting the Al with molten filler metal, and followed by removal of oxide layer on surface of Al. The interface between Al and filler metal moved during the isothermal solidification of filler metal by the diffusion of Si from filler metal into Al layer. The interface between Al and filler metal became curved in shape with increasing bonding time due to capillary force at grain boundaries. The bonding at the interface between Ti and filler metal proceeds by the formation of two different intermetallic compound layers, identified as Al 5 Si 12 Ti 7 and Al 12 Si 3 Ti 5 , followed by the growth of the intermetallic compound layers. The interfacial bond strength at Al/Ti joint increased with increasing bonding time up to 25 min at 620 deg. C. However, the interfacial bond strength of Al/Ti joint decreased after bonding time of 25 min at 620 deg. C due to formation of cavities in Al near Al/intermetallic interfaces

TiO2/carbon nanotube hybrid nanostructures: Solvothermal synthesis and their visible light photocatalytic activity

International Nuclear Information System (INIS)

Tian Lihong; Ye Liqun; Deng Kejian; Zan Ling

2011-01-01

MWCNT/TiO 2 hybrid nanostructures were prepared via solvothermal synthesis and sol-gel method with benzyl alcohol as a surfactant. As-prepared hybrid materials were characterized by X-ray diffraction, transmission electron microscopy, UV-vis diffuse reflectance spectra and X-ray photoelectron spectroscopy. The results showed that MWCNTs were uniformly decorated with anatase nanocrystals in solvothermal condition, but MWCNTs were embedded in a majority of TiO 2 nanoparticles by sol-gel method. When the weight ratio of MWCNTs to TiO 2 was 20%, MWCNT/TiO 2 hybrid nanostructures prepared by solvothermal synthesis exhibited higher visible-light-driven photocatalytic activity than that prepared by sol-gel method. Post-annealing of MWCNT/TiO 2 nanostructures at 400 deg. C resulted in the formation of the carbonaceous Ti-C bonds on the interface between TiO 2 and MWCNTs, which enhanced the photoabsorbance of the hybrid materials in the visible light region and improved the visible-light degradation efficiency of methylene blue. - Graphical abstract: MWCNT/TiO 2 nanostructures have been prepared by solvothermal method, which exhibited higher visible-light-driven photocatalytic activity than that prepared by sol-gel method. The carbonaceous Ti-C bonds on the interface between TiO 2 and MWCNTs enhanced the photoabsorbance of the hybrid materials in the visible light region. Highlights: → Anatase TiO 2 nanoparticles were anchored on CNTs surface uniformly via solvothermal method → The morphology facilitated the electron transfer between CNTs and TiO 2 → Ti-C bonds extended the absorption of MWCNT/TiO 2 to the whole visible light region. → The hybrid nanostructures showed enhanced visible-light induced photocatalytic activity.

Impulse Pressuring Diffusion Bonding of TiC Cermet to Stainless Steel Using Ti/Nb Interlayer

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LI Jia

2017-03-01

Full Text Available Impulse pressuring diffusion bonding(IPDB and constant pressuring diffusion bonding(CPDB of TiC cermet to 304 stainless steel(304SS using Ti/Nb interlayer was carried out at 890℃ under a impulse pressuring of 2-10MPa and a constant pressuring of 10MPa within a duration of only 4-12min, and a robust metallurgical bonding was achieved. Microstructure characterization and shear performance of the IPDB and CPDB joints were analyzed by SEM, EDS, XRD and shearing test. The results show that the interface phases in those two kinds of joints are similar, which are mainly σ phase,(β-Ti, Nb and α+β-Ti solid solution. When the joint is bonded for 10min, shear strength of TiC/304SS CPDB joints is 55.6MPa, while the shear strength of IPDB joints reaches 110MPa. The fracture of CPDB joints is TiC cermet fracture, while that of IPDB joints is mixed fracture by alternated between TiC cermet and reaction layer.

Formation of hydroxyl radicals and kinetic study of 2-chlorophenol photocatalytic oxidation using C-doped TiO2, N-doped TiO2, and C,N Co-doped TiO2 under visible light.

Science.gov (United States)

Ananpattarachai, Jirapat; Seraphin, Supapan; Kajitvichyanukul, Puangrat

2016-02-01

This work reports on synthesis, characterization, adsorption ability, formation rate of hydroxyl radicals (OH(•)), photocatalytic oxidation kinetics, and mineralization ability of C-doped titanium dioxide (TiO2), N-doped TiO2, and C,N co-doped TiO2 prepared by the sol-gel method. X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), X-ray photoelectron spectroscopy (XPS), and UV-visible spectroscopy were used to analyze the titania. The rate of formation of OH(•) for each type of titania was determined, and the OH-index was calculated. The kinetics of as-synthesized TiO2 catalysts in photocatalytic oxidation of 2-chlorophenol (2-CP) under visible light irradiation were evaluated. Results revealed that nitrogen was incorporated into the lattice of titania with the structure of O-Ti-N linkages in N-doped TiO2 and C,N co-doped TiO2. Carbon was joined to the Ti-O-C bond in the C-doped TiO2 and C,N co-doped TiO2. The 2-CP adsorption ability of C,N co-doped TiO2 and C-doped TiO2 originated from a layer composed of a complex carbonaceous mixture at the surface of TiO2. C,N co-doped TiO2 had highest formation rate of OH(•) and photocatalytic activity due to a synergistic effect of carbon and nitrogen co-doping. The order of photocatalytic activity per unit surface area was the same as that of the formation rate of OH(•) unit surface area in the following order: C,N co-doped TiO2 > C-doped TiO2 > N-doped TiO2 > undoped TiO2.

Safe-by-Design CuO Nanoparticles via Fe-Doping, Cu-O Bond Length Variation, and Biological Assessment in Cells and Zebrafish Embryos.

Science.gov (United States)

Naatz, Hendrik; Lin, Sijie; Li, Ruibin; Jiang, Wen; Ji, Zhaoxia; Chang, Chong Hyun; Köser, Jan; Thöming, Jorg; Xia, Tian; Nel, Andre E; Mädler, Lutz; Pokhrel, Suman

2017-01-24

The safe implementation of nanotechnology requires nanomaterial hazard assessment in accordance with the material physicochemical properties that trigger the injury response at the nano/bio interface. Since CuO nanoparticles (NPs) are widely used industrially and their dissolution properties play a major role in hazard potential, we hypothesized that tighter bonding of Cu to Fe by particle doping could constitute a safer-by-design approach through decreased dissolution. Accordingly, we designed a combinatorial library in which CuO was doped with 1-10% Fe in a flame spray pyrolysis reactor. The morphology and structural properties were determined by XRD, BET, Raman spectroscopy, HRTEM, EFTEM, and EELS, which demonstrated a significant reduction in the apical Cu-O bond length while simultaneously increasing the planar bond length (Jahn-Teller distortion). Hazard screening was performed in tissue culture cell lines and zebrafish embryos to discern the change in the hazardous effects of doped vs nondoped particles. This demonstrated that with increased levels of doping there was a progressive decrease in cytotoxicity in BEAS-2B and THP-1 cells, as well as an incremental decrease in the rate of hatching interference in zebrafish embryos. The dissolution profiles were determined and the surface reactions taking place in Holtfreter's solution were validated using cyclic voltammetry measurements to demonstrate that the Cu + /Cu 2+ and Fe 2+ /Fe 3+ redox species play a major role in the dissolution process of pure and Fe-doped CuO. Altogether, a safe-by-design strategy was implemented for the toxic CuO particles via Fe doping and has been demonstrated for their safe use in the environment.

Hydrophobic surface modification of TiO2 nanoparticles for production of acrylonitrile-styrene-acrylate terpolymer/TiO2 composited cool materials

Science.gov (United States)

Qi, Yanli; Xiang, Bo; Tan, Wubin; Zhang, Jun

2017-10-01

Hydrophobic surface modification of TiO2 was conducted for production of acrylonitrile-styrene-acrylate (ASA) terpolymer/titanium dioxide (TiO2) composited cool materials. Different amount of 3-methacryloxypropyl-trimethoxysilane (MPS) was employed to change hydrophilic surface of TiO2 into hydrophobic surface. The hydrophobic organosilane chains were successfully grafted onto TiO2 through Sisbnd Osbnd Ti bonds, which were verified by Fourier transformed infrared spectra and X-ray photoelectron spectroscopy. The water contact angle of the sample added with TiO2 modified by 5 wt% MPS increased from 86° to 113°. Besides, all the ASA/TiO2 composites showed significant improvement in both solar reflectance and cooling property. The reflectance of the composites throughout the near infrared (NIR) region and the whole solar wavelength is increased by 113.92% and 43.35% compared with pristine ASA resin. Simultaneously, significant drop in temperature demonstrates excellent cooling property. A maximum decrease approach to 27 °C was observed in indoor temperature test, while a decrease around 9 °C tested outdoors is achieved.

p-Cu2O-shell/n-TiO2-nanowire-core heterostucture photodiodes

Directory of Open Access Journals (Sweden)

Hsueh Ting-Jen

2011-01-01

Full Text Available Abstract This study reports the deposition of cuprous oxide [Cu2O] onto titanium dioxide [TiO2] nanowires [NWs] prepared on TiO2/glass templates. The average length and average diameter of these thermally oxidized and evaporated TiO2 NWs are 0.1 to 0.4 μm and 30 to 100 nm, respectively. The deposited Cu2O fills gaps between the TiO2 NWs with good step coverage to form nanoshells surrounding the TiO2 cores. The p-Cu2O/n-TiO2 NW heterostructure exhibits a rectifying behavior with a sharp turn-on at approximately 0.9 V. Furthermore, the fabricated p-Cu2O-shell/n-TiO2-nanowire-core photodiodes exhibit reasonably large photocurrent-to-dark-current contrast ratios and fast responses.

A -Site Ordered Double Perovskite CaMnTi ₂ O ₆ as a Multifunctional Piezoelectric and Ferroelectric–Photovoltaic Material

Energy Technology Data Exchange (ETDEWEB)

Gou, Gaoyang [Frontier Institute; Charles, Nenian [Department of Materials Science and Engineering, Drexel University, Philadelphia, Pennsylvania 19104, United States; Shi, Jing [MOE Key Laboratory; Rondinelli, James M. [Department; Materials Science Division, Argonne National Laboratory, Argonne, Illinois 60439, United States

2017-09-11

The double perovskite CaMnTi2O6, is a rare A site ordered perovskite oxide that exhibits a sizable ferroelectric polarization and relatively high Curie temperature. Using first-principles calculations combined with detailed symmetry analyses, we identify the origin of the ferroelectricity in CaMnTi2O6. We further explore the material properties of CaMnTi2O6, including its ferroelectric polarization, dielectric and piezoelectric responses, magnetic order, electronic structure, and optical absorption coefficient. It is found that CaMnTi2O6 exhibits room-temperature-stable ferroelectricity and moderate piezoelectric responses. Moreover, CaMnTi2O6 is predicted to have a semiconducting energy band gap similar to that of BiFeO3, and its band gap can further be tuned-via distortions of the planar Mn-O bond lengths. CaMnTi2O6 exemplifies a new class of single-phase semiconducting ferroelectric perovskites for potential applications in ferroelectric photovoltaic solar cells.

LCAO calculations of SrTiO{sub 3} nanotubes

Energy Technology Data Exchange (ETDEWEB)

Evarestov, Robert; Bandura, Andrei, E-mail: re1973@re1973.spb.edu [Department of Quantum Chemistry, St. Petersburg State University, 26 Universitetsky Ave., 198504, Petrodvorets (Russian Federation)

2011-06-23

The large-scale first-principles simulation of the structure and stability of SrTiO{sub 3} nanotubes is performed for the first time using the periodic PBE0 LCAO method. The initial structures of the nanotubes have been obtained by the rolling up of the stoichiometric SrTiO{sub 3} slabs consisting of two or four alternating (001) SrO and TiO{sub 2} atomic planes. Nanotubes (NTs) with chiralities (n,0) and (n,n) have been studied. Two different NTs were constructed for each chirality: (I) with SrO outer shell, and (II) with TiO{sub 2} outer shell. Positions of all atoms have been optimized to obtain the most stable NT structure . In the majority of considered cases the inner or outer TiO{sub 2} shells of NT undergo a considerable reconstruction due to shrinkage or stretching of interatomic distances in the initial cubic perovskite structure. There were found two types of surface reconstruction: (1) breaking of Ti-O bonds with creating of Ti = O titanyl groups in outer surface; (2) inner surface folding due to Ti-O-Ti bending. Based on strain energy calculations the largest stability was found for (n,0) NTs with TiO{sub 2} outer shell.

Electronic Structures and Bonding Properties of Ti2AlC and Ti3AlC2

Institute of Scientific and Technical Information of China (English)

MIN Xinmin; REN Yi

2007-01-01

The relation among electronic structure, chemical bond and property of Ti2AlC, Ti3AlC2 and doping Si into Ti2AlC was studied by density function and the discrete variation (DFT-DVM) method. After adding Si into Ti2AlC, the interaction between Si and Ti is weaker than that between Al and Ti, and the strengths of ionic and covalent bonds decrease both. The ionic and covalent bonds in Ti3AlC2, especially in Ti-Al, are stronger than those in Ti2AlC. Therefore, in synthesis of Ti2AlC, the addition of Si enhances the Ti3AlC2 content instead of Ti2AlC. The density of state (DOS) shows that there is mixed conductor characteristic in Ti2AlC and Ti3AlC2. The DOS of Ti3AlC2 is much like that of Ti2AlC. Ti2SixAl1-x C has more obvious tendency to form a semiconductor than Ti2AlC, which is seen from the obvious difference of partial DOS between Si and Al3p.

Study of Ti4+ substitution in ZrW2O8 negative thermal expansion materials

International Nuclear Information System (INIS)

Buysser, Klaartje de; Driessche, Isabel van; Putte, Bart van de; Schaubroeck, Joseph; Hoste, Serge

2007-01-01

Powder XRD-analysis and thermo-mechanical analysis on sintered TiO 2 -WO 3 -ZrO 2 mixtures revealed the formation of Zr 1-x Ti x W 2 O 8 solid solutions. A noticeable decrease in unit cell parameter 'a' and in the order-disorder transition temperature could be seen in the case of Zr 1-x Ti x W 2 O 8 solid solutions. Studies performed on other ZrW 2 O 8 solid solutions have attributed an increase in phase transition temperature to a decrease in free lattice volume, whereas a decrease in phase transition temperature was suggested to be due to the presence of a more disordered state. Our studies indicate that the phase transition temperature in our materials is strongly influenced by the bond dissociation energy of the substituting ion-oxygen bond. A decrease in bond strength may compensate for the effect of a decrease in lattice free volume, lowering the phase transition temperature as the degree of substitution by Ti 4+ increases. This hypothesis is proved by differential scanning calorimetry. - Graphical abstract: This study indicates that the phase transition temperature in our materials Zr 1-x Ti x W 2 O 8 is strongly influenced by the bond dissociation energy of the substituting ion-oxygen bond. A decrease in bond strength may compensate for the effect of a decrease in lattice-free volume, lowering the phase transition temperature

Synergistic effects between TiO2 and carbon nanotubes (CNTs) in a TiO2/CNTs system under visible light irradiation.

Science.gov (United States)

Wu, Chung-Hsin; Kuo, Chao-Yin; Chen, Shih-Ting

2013-01-01

This study synthesized a TiO2/carbon nanotubes (CNTs) composite via the sol-gel method. The surface characteristics of the TiO2/CNTs composite were determined by X-ray diffraction, transmission electron microscopy, specific surface area analyser, ultraviolent (UV)-vis spectroscopy, X-ray photoelectron spectroscopy and Raman spectrometer. The photocatalytic activity ofthe TiO2/CNTs composite was evaluated by decolourizing C.I. Reactive Red 2 (RR2) under visible light irradiation. Furthermore, the effects of calcination temperature, pH, RR2 concentration, and the TiO2/CNTs composite dosage on RR2 decolourization were determined simultaneously. The optimal calcination temperature to generate TiO2 and the TiO2/CNTs composite was 673 K, as the percentage of anatase crystallization at this temperature was highest. The specific surface area of the TiO2/CNTs composite and TiO2 were 45 and 42 m2/g, respectively. The band gap of TiO2 and the TiO2/CNTs composite was 2.97 and 2.71 eV by UV-vis measurements, respectively. Experimental data indicate that the Ti-O-C bond formed in the TiO2/CNTs composite. The RR2 decolourization rates can be approximated by pseudo-first-order kinetics; moreover, only the TiO2/CNTs composite had photocatalytic activity under visible light irradiation. At pH 7, the RR2 decolourization rate constant of 0.5, 1 and 2 g/L TiO2/CNTs addition was 0.005, 0.0015, and 0.0047 min(-1), respectively. Decolourization rate increased as pH and the RR2 concentration decreased. The CNTs functioned as electron acceptors, promoting separation of photoinduced electron-hole pairs to retard their recombination; thus, photocatalytic activity of the TiO2/CNTs composite exceeded that of TiO2.

Bond lengths and bond strengths in compounds of the 5f elements

International Nuclear Information System (INIS)

Zachariasen, W.H.

1975-01-01

The variation of bond length (D) with bond strength (S) in normal valence compounds of 3d, 4d, 5d-4f, and 6d-5f elements can be represented approximately as D(S)=D(0.5) F(S), where D(0.5) is a characteristic constant for a given bond and F(S) an empirical function which is the same for all bonds. A bond strength Ssub(ij)=ssub(ji) is assigned to the bond between atoms i and j such that Σsub(j) Ssub(ij)=vsub(i) and Σsub(i) Ssub(ij)=vsub(j), where vsub(i) and vsub(j) are the normal valences of the two atoms. The function F(S) decreases monotonically with increasing S, and is normalized to unity at S=0.5, so that the constant D(0.5) has the physical meaning of being the bond length adjusted to S=0.5. The method described above was used to interpret and systematize the experimental results on bond lengths in oxides, halides, and oxyhalides of the 5f elements. (U.S.)

Effects of O in a binary-phase TiAl-Ti3Al alloy: from site occupancy to interfacial energetics

International Nuclear Information System (INIS)

Wei Ye; Xu Huibin; Zhou Hongbo; Zhang Ying; Lu Guanghong

2011-01-01

We have investigated site occupancy and interfacial energetics of a TiAl-Ti 3 Al binary-phase system with O using a first-principles method. Oxygen is shown to energetically occupy the Ti-rich octahedral interstitial site, because O prefers to bond with Ti rather than Al. The occupancy tendency of O in TiAl alloy from high to low is α 2 -Ti 3 Al to the γ-α 2 interface and γ-TiAl. We demonstrate that O can largely affect the mechanical properties of the TiAl-Ti 3 Al system. Oxygen at the TiAl-Ti 3 Al interface reduces both the cleavage energy and the interface energy, and thus weakens the interface strength but strongly stabilizes the TiAl/Ti 3 Al interface with the O 2 molecule as a reference. Consequently, the mechanical property variation of TiAl alloy due to the presence of O not only depends on the number of TiAl/Ti 3 Al interfaces but also is related to the O concentration in the alloy.

Oxygen-storage behavior and local structure in Ti-substituted YMnO{sub 3}

Energy Technology Data Exchange (ETDEWEB)

Levin, I., E-mail: igor.levin@nist.gov [National Institute of Standards and Technology, Gaithersburg, MD 20899 (United States); Krayzman, V.; Vanderah, T.A. [National Institute of Standards and Technology, Gaithersburg, MD 20899 (United States); Tomczyk, M. [Department of Ceramics and Glass Engineering, University of Aveiro, Aveiro 3810-193 (Portugal); Wu, H. [National Institute of Standards and Technology, Gaithersburg, MD 20899 (United States); Tucker, M.G. [Spallation Neutron Source, Oak Ridge National Laboratory, Oak Ridge, TN (United States); Playford, H.Y. [ISIS Facility, Rutherford Appleton Laboratory, Didcot, Oxford (United Kingdom); Woicik, J.C.; Dennis, C.L. [National Institute of Standards and Technology, Gaithersburg, MD 20899 (United States); Vilarinho, P.M. [Department of Ceramics and Glass Engineering, University of Aveiro, Aveiro 3810-193 (Portugal)

2017-02-15

Hexagonal manganates RMnO{sub 3} (R=Y, Ho, Dy) have been recently shown to exhibit oxygen-storage capacities promising for three-way catalysts, air-separation, and related technologies. Here, we demonstrate that Ti substitution for Mn can be used to chemically tune the oxygen-breathing properties of these materials towards practical applications. Specifically, Y(Mn{sub 1−x}Ti{sub x})O{sub 3} solid solutions exhibit facile oxygen absorption/desorption via reversible Ti{sup 3+}↔Ti{sup 4+} and Mn{sup 3+}↔Mn{sup 4+} reactions already in ambient air at ≈400 °C and ≈250 °C, respectively. On cooling, the oxidation of both cations is accompanied by oxygen uptake yielding a formula YMn{sup 3+}{sub 1−x-y}Mn{sup 4+}{sub y}Ti{sup 4+}{sub x}O{sub 3+δ}. The presence of Ti promotes the oxidation of Mn{sup 3+} to Mn{sup 4+}, which is almost negligible for YMnO{sub 3} in air, thereby increasing the uptake of oxygen beyond that required for a given Ti{sup 4+} concentration. The reversibility of the redox reactions is limited by sluggish kinetics; however, the oxidation process continues, if slowly, even at room temperature. The extra oxygen atoms are accommodated by the large interstices within a triangular lattice formed by the [MnO{sub 5}] trigonal bipyramids. According to bond distances from Rietveld refinements using the neutron diffraction data, the YMnO{sub 3} structure features under-bonded Mn and even more severely under-bonded oxygen atoms that form the trigonal bases of the [MnO{sub 5}] bipyramids. The tensile bond strain around the 5-fold coordinated Mn site and the strong preference of Ti{sup 4+}(and Mn{sup 4+}) for higher coordination numbers likely provide driving forces for the oxidation reaction. Reverse Monte Carlo refinements of the local atomic displacements using neutron total scattering revealed how the excess oxygen atoms are accommodated in the structure by correlated local displacements of the host atoms. Large displacements of the under-bonded

High-efficiency perovskite solar cells based on anatase TiO{sub 2} nanotube arrays

Energy Technology Data Exchange (ETDEWEB)

Huang, Yan, E-mail: huangyan@ecust.edu.cn [School of Chemistry and Molecular Engineering, East China University of Science & Technology, Shanghai 200237 (China); Department of Chemical and Petroleum Engineering, University of Pittsburgh, Pittsburgh, PA 15261 (United States); Wu, Jiamin; Gao, Di [Department of Chemical and Petroleum Engineering, University of Pittsburgh, Pittsburgh, PA 15261 (United States)

2016-01-01

Perovskite solar cells (PSCs) based on one-dimensional anatase TiO{sub 2} nanotube arrays were prepared by using a two-step deposition method to fill the arrays of TiO{sub 2} nanotubes in different lengths with perovskite. The photovoltaic performance of PSCs was found to be significantly dependent on the length of the TiO{sub 2} nanotubes, and the power conversion efficiency decreased as the length of the TiO{sub 2} nanotubes increased from ~ 0.40 μm to ~ 0.65 and then to ~ 0.93 μm. The PSC fabricated with ~ 0.40 μm-long anatase TiO{sub 2} nanotube arrays yielded a power conversion efficiency of 11.3% and a fill factor of 0.68 under illumination of 100 mW/cm{sup 2} AM 1.5G simulated sunlight, which is significantly higher than previously reported solar cells based on 1-D TiO{sub 2} nanostructures. Incident photon-to-current efficiency and electrochemical impedance spectroscopy measurements indicated that longer TiO{sub 2} nanotubes led to higher recombination losses of charge carriers, possibly due to poor filling of the nanotube arrays with perovskite. - Highlights: • 1D anatase TiO{sub 2} nanotubes were used to fabricate perovskite solar cells. • The best efficiency of 11.3% was achieved with ~ 0.40 μm-long TiO{sub 2} nanotubes. • The efficiency of the devices decreased with increasing TiO{sub 2} nanotube lengths.

Facile synthesis of the Ti3+ self-doped TiO2-graphene nanosheet composites with enhanced photocatalysis.

Science.gov (United States)

Qiu, Bocheng; Zhou, Yi; Ma, Yunfei; Yang, Xiaolong; Sheng, Weiqin; Xing, Mingyang; Zhang, Jinlong

2015-02-26

This study developed a facile approach for preparing Ti(3+) self-doped TiO2-graphene photocatalyst by a one-step vacuum activation technology involved a relative lower temperature, which could be activated by the visible light owing to the synergistic effect among Ti(3+) doping, some new intersurface bonds generation and graphene oxide reduction. Compared with the traditional methods, the vacuum activation involves a low temperature and low-costing, which can achieve the reduction of GO, the self doping of Ti(3+) in TiO2 and the loading of TiO2 nanoparticles on GR surface at the same time. These resulting TiO2-graphene composites show the high photodegradation rate of MO, high hydrogen evolution activity and excellent IPCE in the visible light irradiation. The facile vacuum activation method can provide an effective and practical approach to improve the performance of TiO2-graphene and other metal oxides-graphene towards their practical photocatalytic applications.

Revealing the relationship between the photocatalytic property and structure characteristic of reduced TiO2 by hydrogen and carbon monoxide treatment.

Science.gov (United States)

Liu, Yunpeng; Li, Yuhang; Yang, Siyuan; Lin, Yuan; Zuo, Jianliang; Liang, Hong; Peng, Feng

2018-06-04

The hydrogenation (reduction) has been considered as an effective method to improve the photocatalytic activity of TiO2, however, the underlying relationship between structure and photocatalytic performance has still not been adequately unveiled so far. Herein, to obtain insight into the effect of structure on photocatalytic activity, two types of reduced TiO2 were prepared by CO (CO-TiO2) and H2 (H-TiO2), respectively. For H-TiO2, Ti-H bonds and oxygen vacancies are formed on the surface of H-TiO2, resulting in a more disorder surface lattice. However, for CO-TiO2, the more Ti-OH bonds are formed on the surface and the more bulk oxygen vacancies are introduced, the disorder layer of CO-TiO2 is relatively thin owing to the most of surface vacancies repaired by Ti-OH bonds. Under the simulated solar irradiation, the photocatalytic H2 evolution rate of CO-TiO2 reaches 7.17 mmol g-1 h-1, which is 4.14 and 1.50 times those of TiO2 and H-TiO2, respectively. The photocatalytic degradation rate constant of methyl orange on CO-TiO2 is 2.45 and 6.39 times those on H-TiO2 and TiO2. The superior photocatalytic activity of CO-TiO2 is attributed to the effective separation and transfer of the photo-generated electron-hole pairs, due to the synergistic effects of oxygen vacancies and surface Ti-OH bonds. This study reveals the relation between the photocatalytic property and structure, and provides a new method to prepare highly active TiO2 for H2 production and environmental treatment. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

The influence of Ti doping and annealing on Ce_2Ti_2O_7 flash memory devices

International Nuclear Information System (INIS)

Kao, Chyuan Haur; Chen, Su Zhien; Luo, Yang; Chiu, Wang Ting; Chiu, Shih Wei; Chen, I Chien; Lin, Chan-Yu; Chen, Hsiang

2017-01-01

Highlights: • Ce_2Ti_2O_7 flash memories have been fabricated. • Material quality can be improved by annealing. • The memory performance can be enhanced by Ti doping. • Ti doping and annealing can reinforce crystallization. - Abstract: In this research, a CeO_2 film with Ti doping was used as a trapping layer in metal oxide high-K-oxide-Si (MOHOS)-type memory devices. Since incorporation of Ti atoms into the film could fix dangling bonds and defects, the Ce_2Ti_2O_7 trapping layer with annealing treatment could have a larger memory window and a faster programming/erasing speed. To confirm the origin, multiple material analyses indicate that annealing at an appropriate temperature and Ti doping could enhance crystallization. The Ce_2Ti_2O_7-based memory device is promising for future industrial flash memory applications.

Electronic structure of layered ferroelectric high-k titanate Pr2Ti2O7

International Nuclear Information System (INIS)

Atuchin, V.V.; Gavrilova, T.A.; Grivel, J.-C.; Kesler, V.G.; Troitskaia, I.B.

2012-01-01

The spectroscopic parameters and electronic structure of binary titanate Pr 2 Ti 2 O 7 have been studied by IR-, Raman and X-ray photoelectron spectroscopy (XPS) for the powder sample prepared by solid state synthesis. The spectral features of valence band and all constituent element core levels have been considered. The Auger parameters of titanium and oxygen in Pr 2 Ti 2 O 7 have been determined as α Ti =872.8 and α O =1042.3 eV. Variations of cation–anion bond ionicity have been discussed using binding energy differences Δ Ti =(BE O 1s–BE Ti 2p 3/2 )=71.6 eV and Δ Pr =BE(Pr 3d 5/2 )−BE(O 1s)=403.8 eV as key parameters in comparison with those of other titanium- and praseodymium-bearing oxides. Highlights: ► Solid state synthesis of polar titanate Pr 2 Ti 2 O 7 . ► Structural and spectroscopic properties and electronic structure determination. ► Ti–O and Pr–O bonding analysis using Ti 2p 3/2 , Pr 3d 5/2 and O 1s core levels.

Bond-length fluctuations in the copper oxide superconductors

Energy Technology Data Exchange (ETDEWEB)

Goodenough, John B [Texas Materials Institute, ETC 9.102, University of Texas at Austin, Austin, TX 78712 (United States)

2003-02-26

Superconductivity in the copper oxides occurs at a crossover from localized to itinerant electronic behaviour, a transition that is first order. A spinodal phase segregation is normally accomplished by atomic diffusion; but where it occurs at too low a temperature for atomic diffusion, it may be realized by cooperative atomic displacements. Locally cooperative, fluctuating atomic displacements may stabilize a distinguishable phase lying between a localized-electron phase and a Fermi-liquid phase; this intermediate phase exhibits quantum-critical-point behaviour with strong electron-lattice interactions making charge transport vibronic. Ordering of the bond-length fluctuations at lower temperatures would normally stabilize a charge-density wave (CDW), which suppresses superconductivity. It is argued that in the copper oxide superconductors, crossover occurs at an optimal doping concentration for the formation of ordered two-electron/two-hole bosonic bags of spin S = 0 in a matrix of localized spins; the correlation bags contain two holes in a linear cluster of four copper centres ordered within alternate Cu-O-Cu rows of a CuO{sub 2} sheet. This ordering is optimal at a hole concentration per Cu atom of p {approx} 1/6, but it is not static. Hybridization of the vibronic electrons with the phonons that define long-range order of the fluctuating (Cu-O) bond lengths creates barely itinerant, vibronic quasiparticles of heavy mass. The heavy itinerant vibrons form Cooper pairs having a coherence length of the dimension of the bosonic bags. It is the hybridization of electrons and phonons that, it is suggested, stabilizes the superconductive state relative to a CDW state. (topical review)

Effect of In-Doping on Electronic Structure and Optical Properties of Sr2TiO4

International Nuclear Information System (INIS)

Jiang-Ni, Yun; Zhi-Yong, Zhang; Jun-Feng, Yan; Fu-Chun, Zhang

2009-01-01

The effect of In doping on the electronic structure and optical properties of Sr 2 TiO 4 is investigated by a first-principles calculation of plane wave ultrasoft pseudopotentials based on density functional theory. The calculated results reveal that corner-shared TiO 6 octahedra dominate the main electronic properties of Sr 2 TiO 4 and the covalency of the Ti–O(1) bond in the ab plane is stronger than that of the Ti–O(2) bond along the c-axis. After In doping, there is a little lattice expansion in Sr 2 In 0.125 Ti 0.875 O 4 , and the interaction between the Ti–O bond near the impurity In atom is weakened. The binding energies of Sr 2 TiO 4 and Sr 2 In 0.125 Ti 0.875 O 4 , estimated from the electronic structure calculations indicate that the crystal structure of Sr 2 In 0.125 Ti 0.875 O 4 is still stable after doping, but its stability is lower than that of undoped Sr 2 TiO 4 . Moreover, the valence bands (VBs) of the Sr 2 In 0.125 Ti 0.875 O 4 , system consist of O 2p and In 4d states, and the mixing of O 2p and In 4d states makes the top VBs shift significantly to high energies, resulting in visible light absorption. The adsorption of visible light is of practical importance for the application of Sr 2 TiO 4 as a photocatalyst. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

Relation between frequency and H bond length in heavy water: Towards the understanding of the unusual properties of H bond dynamics in nanoporous media

International Nuclear Information System (INIS)

Pommeret, Stanislas; Leicknam, Jean-Claude; Bratos, Savo; Musat, Raluca; Renault, Jean Philippe

2009-01-01

The published work on H bond dynamics mainly refers to diluted solutions HDO/D 2 O rather than to normal water. The reasons for this choice are both theoretical and experimental. Mechanical isolation of the OH vibrator eliminating the resonant energy transfer makes it a better probe of the local H bond network, while the dilution in heavy water reduces the infrared absorption, which permits the use of thicker experimental cells. The isotopic substitution does not alter crucially the nature of the problem. The length r of an OH . . . O group is statistically distributed over a large interval comprised between 2.7 and 3.2 A with a mean value r 0 = 2.86 A. Liquid water may thus be viewed as a mixture of hydrogen bonds of different length. Two important characteristics of hydrogen bonding must be mentioned. (i) The OH stretching vibrations are strongly affected by this interaction. The shorter the length r of the hydrogen bond, the strongest the H bond link and the lower is its frequency ω: the covalent OH bond energy is lent to the OH. . .O bond and reinforces the latter. A number of useful relationships between ω and r were published to express this correlation. The one adopted in our previous work is the relationship due to Mikenda. (ii) Not only the OH vibrations, but also the HDO rotations are influenced noticeably by hydrogen bonding. This is due to steric forces that hinder the HDO rotations. As they are stronger in short than in long hydrogen bonds, rotations are slower in the first case than in the second. This effect was only recently discovered, but its existence is hardly to be contested. In the present contribution, we want to revisit the relationship between the frequency of the OH vibrator and the distance OH. . .O.

Structure and bonding in compounds containing the NpO2+ and NpO22+ ions

International Nuclear Information System (INIS)

Musikas, C.; Burns, J.H.

1975-01-01

Studies of oxo cations of Np(V) and Np(VI) were made on single crystals using X-ray diffraction and spectroscopic methods. Quantitative measurements of the geometry of the triatomic ion and its uranyl(VI) analog made it possible to assess the effects on bond lengths of the nature of equatorial secondary bonds, the change in valence from V to VI, and the actinide contraction. Absorption spectra showed marked changes in the solid state compared to the same ion in solution, especially anisotropy with crystal orientation (dichroism). The compounds analyzed were Na 4 NpO 2 (O 2 ) 3 .9H 2 O, Na 4 UO 2 (O 2 ) 3 .9H 2 O, K 4 NpO 2 (CO 3 ) 3 , and BaNpO 2 (H 3 C 2 O 2 ).2H 2 O. All actinyl ions were found to be linear. The largest difference in M=O bond lengths is between 1.776 in the compound having the relatively weak secondary linkage to carbonate, and 1.843 A in which the peroxide forms much stronger covalent bonds. Between compounds identical except for change of U to Np the M=O bond length contracts by only about 0.01 A. However an elongation of about 0.11A is observed when neptunium(VI) is reduced to neptunium(V) without change in the equatorial ligand. (U.S.)

Microstructure and sound velocity of Ti-N-O synthetic inclusions in Ti-6Al-4V

International Nuclear Information System (INIS)

Gigliotti, M.F.X.; Gilmore, R.S.; Perocchi, L.C.

1994-01-01

Nitrogen and oxygen stabilize the alpha phase in titanium. Regions within Ti alloy parts containing high local levels of N and O can stabilize a hard-alpha phase. The ultrasonic properties of titanium-nitrogen-oxygen inclusions within Ti-6Al-4V (Ti64) blocks were measured and related to inclusion chemistry. Sound velocities were measured on Ti-N-O alloy samples that had been prepared by powder metallurgy and ingot-melting techniques. The contributions to sound velocity from oxygen and nitrogen contents were determined. Then, Ti64 blocks were hot isostatic pressing (HIP) bonded to contain inclusions of the Ti-N-O alloys. The signal-to-noise ratios of reflections from uncracked inclusions were found to be an increasing function of inclusion interstitial content and were related to changes in sound velocity with inclusion chemistry. Measurements were made of the reflectance of titanium-nitrogen inclusions in titanium and Ti64

Crystal structures of lazulite-type oxidephosphates TiIIITiIV3O3(PO4)3 and MIII4TiIV27O24(PO4)24 (MIII=Ti, Cr, Fe)

International Nuclear Information System (INIS)

Schoeneborn, M.; Glaum, R.; Reinauer, F.

2008-01-01

Single crystals of the oxidephosphates Ti III Ti IV 3 O 3 (PO 4 ) 3 (black), Cr III 4 Ti IV 27 O 24 (PO 4 ) 24 (red-brown, transparent), and Fe III 4 Ti IV 27 O 24 (PO 4 ) 24 (brown) with edge-lengths up to 0.3 mm were grown by chemical vapour transport. The crystal structures of these orthorhombic members (space group F2dd ) of the lazulite/lipscombite structure family were refined from single-crystal data [Ti III Ti IV 3 O 3 (PO 4 ) 3 : Z=24, a=7.3261(9) A, b=22.166(5) A, c=39.239(8) A, R 1 =0.029, wR 2 =0.084, 6055 independent reflections, 301 variables; Cr III 4 Ti IV 27 O 24 (PO 4 ) 24 : Z=1, a=7.419(3) A, b=21.640(5) A, c=13.057(4) A, R 1 =0.037, wR 2 =0.097, 1524 independent reflections, 111 variables; Fe III 4 Ti IV 27 O 24 (PO 4 ) 24 : Z=1, a=7.4001(9) A, b=21.7503(2) A, c=12.775(3) A, R 1 =0.049, wR 2 =0.140, 1240 independent reflections, 112 variables). For Ti III Ti IV O 3 (PO 4 ) 3 a well-ordered structure built from dimers [Ti III,IV 2 O 9 ] and [Ti IV,IV 2 O 9 ] and phosphate tetrahedra is found. The metal sites in the crystal structures of Cr 4 Ti 27 O 24 (PO 4 ) 24 and Fe 4 Ti 27 O 24 (PO 4 ) 24 , consisting of dimers [M III Ti IV O 9 ] and [Ti IV,IV 2 O 9 ], monomeric [Ti IV O 6 ] octahedra, and phosphate tetrahedra, are heavily disordered. Site disorder, leading to partial occupancy of all octahedral voids of the parent lipscombite/lazulite structure, as well as splitting of the metal positions is observed. According to Guinier photographs Ti III 4 Ti IV 27 O 24 (PO 4 ) 24 (a=7.418(2) A, b=21.933(6) A, c=12.948(7) A) is isotypic to the oxidephosphates M III 4 Ti IV 27 O 24 (PO 4 ) 24 (M III : Cr, Fe). The UV/vis spectrum of Cr 4 Ti 27 O 24 (PO 4 ) 24 reveals a rather small ligand-field splitting Δ o =14,370 cm -1 and a very low nephelauxetic ratio β=0.72 for the chromophores [Cr III O 6 ] within the dimers [Cr III Ti IV O 9 ]. - Graphical abstract: Single crystals of the oxidephosphates Ti III Ti IV 3 O 3 (PO 4 ) 3 (black), Cr III 4 Ti IV 27 O

Influence of titanium precursor on photoluminescent emission of micro-cube-shaped CaTiO{sub 3}

Energy Technology Data Exchange (ETDEWEB)

Mazzo, Tatiana Martelli, E-mail: tatimazzo@gmail.com [Departamento de Ciências do Mar, Universidade Federal de São Paulo, Avenida Almameda Saldanha da Gama, 89, Ponta da Praia, CEP 11030-400 Santos, SP (Brazil); Santilli do Nascimento Libanori, Gabriela [Departamento de Ciências do Mar, Universidade Federal de São Paulo, Avenida Almameda Saldanha da Gama, 89, Ponta da Praia, CEP 11030-400 Santos, SP (Brazil); Moreira, Mario Lucio [Instituto de Física e Matemática, Universidade Federal de Pelotas, P.O. Box 354, Campus do Capão do Leão, 96001-970 Pelotas, RS (Brazil); Avansi Jr, Waldir [Departamento de Física, Universidade Federal de São Carlos, Jardim Guanabara, 13565-905 São Carlos, SP (Brazil); Mastelaro, Valmor Roberto [Instituto de Física de São Carlos, Universidade de São Paulo, Av. Trabalhador São Carlense, 400, Arnold Schimidt, 13566-590 São Carlos, SP (Brazil); Varela, José Arana; Longo, Elson [INCTMN/LIEC, Instituto de Química, Universidade Estadual Paulista, P.O. Box 355, R. Francisco Degni, 55, Bairro Quitandinha, 14801-907 Araraquara, SP (Brazil)

2015-09-15

For this research, we studied the influence of titanium tetrachloride (TC) and titanium tetraisopropoxide (TTP) precursors on CaTiO{sub 3} (CTO) synthesis by employing a microwave-assisted hydrothermal (MAH) method regarding their respective short-, medium- and long-range features to determine if the use of different titanium precursors enhances the structural evolution of the material. The growth mechanism for the formation of the micro-cube-shaped CTO is proposed to obtain nanoparticle aggregation of self-assembly nanoplates. The disorder coupled to the oxygen vacancies of [TiO{sub 5}]–[TiO{sub 6}] in complex clusters in the CTO 1 powder and twists in bonding between the [TiO{sub 6}]–[TiO{sub 6}] complex clusters in the CTO 2 powder were mainly responsible for photoluminescent (PL) emission. - Highlights: • Different titanium precursors enhance the structural evolution of the material. • [TiO{sub 5}]–[TiO{sub 6}] and twists in bonding [TiO{sub 6}]–[TiO{sub 6}] were responsible for PL emission. • Micro-cube shaped was formed by nanoparticle aggregation of self-assembly nanoplates.

Three-dimensional oriented attachment growth of single-crystal pre-perovskite PbTiO3 hollowed fibers

KAUST Repository

Zhao, Ruoyu

2017-12-11

Hollowed single-crystal pre-perovskite PbTiO fibers (PP-PTF) were successfully synthesized via a polyvinyl alcohol (PVA) assisted hydrothermal process. The as-prepared PP-PTF were characterized to be 0.3-1 μm in diameter and tens of micrometers in length by adjusting the concentration of PVA to 0.8 g L. Microstructure characterization of the samples at different reaction times revealed that PP-PTF were formed via a three-dimensional (3D) hierarchical oriented attachment (OA) growth process. The initial growth units were determined to be single-crystal pre-perovskite PbTiO fibers with a diameter of 10-20 nm. Zeta potential measurement suggested that the main driving force of the OA process is the surface electrostatic force, which is induced by the incompletely bonded Pb and O atomic layers on the surface of the {110} plane. Moreover, molecular dynamics simulations have been employed to reveal a stable configuration of the initial pre-perovskite PbTiO growth units, agreeing well with the experimental results.

Length-dependent corrosion behavior, Ni2+ release, cytocompatibility, and antibacterial ability of Ni-Ti-O nanopores anodically grown on biomedical NiTi alloy.

Science.gov (United States)

Hang, Ruiqiang; Liu, Yanlian; Bai, Long; Zhang, Xiangyu; Huang, Xiaobo; Jia, Husheng; Tang, Bin

2018-08-01

In the present work, nickel-titanium-oxygen nanopores with different length (0.55-114 μm) were anodically grown on nearly equiatomic nickel-titanium (NiTi) alloy. Length-dependent corrosion behavior, nickel ion (Ni 2+ ) release, cytocompatibility, and antibacterial ability were investigated by electrochemical, analytical chemistry, and biological methods. The results show constructing nanoporous structure on the NiTi alloy improve its corrosion resistance. However, the anodized samples release more Ni 2+ than that of the bare NiTi alloy, suggesting chemical dissolution of the nanopores rather than electrochemical corrosion governs the Ni 2+ release. In addition, the Ni 2+ release amount increases with nanopore length. The anodized samples show good cytocompatibility when the nanopore length is covers the one (1-11 μm) that the nanopores showing favorable antibacterial ability. Consequently, the nanopores with length in the range of 1-11 μm are promising as coatings of biomedical NiTi alloy for anti-infection, drug delivery, and other desirable applications. Copyright © 2018 Elsevier B.V. All rights reserved.

Ab Initio Calculations for the BaTiO3 (001) Surface Structure

Institute of Scientific and Technical Information of China (English)

XUE Xu-Yan; WANG Chun-Lei; ZHONG Wei-Lie

2004-01-01

@@ The ab initio method within the local density approximation is applied to calculate cubic BaTiO3 (001) surface relaxation and rumpling for two different terminations (BaO and TiO2). Our calculations demonstrate that cubic perovskite BaTiO3 crystals possess surface polarization, accompanied by the presence of the relevant electric field.We analyse their electronic structures (band structure, density of states and the electronic density redistribution with emphasis on the covalency effects). The results are also compared with that of the previous ab initio calculations. Considerable increases of Ti-O chemical bond covalency nearby the surface have been observed.The band gap reduces especially for the TiO2 termination.

Electronic structure of layered titanate Nd 2Ti 2O 7

Science.gov (United States)

Atuchin, V. V.; Gavrilova, T. A.; Grivel, J.-C.; Kesler, V. G.

2008-10-01

The electronic structure of the binary titanate Nd 2Ti 2O 7 has been studied by X-ray photoelectron spectroscopy (XPS). Spectral features of the valence band and all constituent element core levels have been considered. The Auger parameters of titanium and oxygen in Nd 2Ti 2O 7 are determined as αTi = 873.5 and αO = 1042.2 eV. Chemical bonding effects have been discussed with the binding energies differences ΔTi = (BE O 1s - BE Ti 2p 3/2) = 71.5 eV and ΔNd = (BE Nd 3d 5/2 - BE O 1s) = 452.5 eV as key parameters in comparison with those in other titanium- and neodymium-bearing oxides.

Adsorption of H2S molecule on TiO2/Au nanocomposites: A density functional theory study

Directory of Open Access Journals (Sweden)

Amirali Abbasi

2017-01-01

Full Text Available The adsorption of hydrogen sulfide molecule on undoped and N-doped TiO2/Au nanocomposites was investigated by density functional theory (DFT calculations. The results showed that the adsorption energies of H2S on the nanocomposites follow the order of 2N doped (Ti site>N-doped (Ti site>Undoped (Ti site. The structural properties including bond lengths, angles and adsorption energies and electronic properties in view of the projected density of states (PDOSs and molecular orbitals (MOs were analyzed in detail. The results indicated that the interaction between H2S molecule and N-doped TiO2/Au nanocomposite is stronger than that between H2S and undoped nanocomposite, suggesting that N-doping helps to strengthen the interaction of H2S with TiO2/Au nanocomposite. Mulliken population analysis was conducted to analyze the charge transfer between the nanocomposite and H2S molecule. Although H2S molecule has no significant interaction with undoped nanocomposite, it tends to be strongly adsorbed on the N-doped nanocomposite. The results also suggest that the two doped nitrogen atoms in TiO2 greatly strengthen the adsorption process, being a helpful procedure to help in the design and development of improved sensor devices for H2S detection.

Synthesis of TiO(2)-PMMA nanocomposite: using methacrylic acid as a coupling agent.

Science.gov (United States)

Khaled, S M; Sui, Ruohong; Charpentier, Paul A; Rizkalla, Amin S

2007-03-27

Inorganic-polymer nanocomposites are of significant interest for emerging materials due to their improved properties and unique combination of properties. Methacrylic acid (MA), a functionalization agent that can chemically link TiO2 nanomaterials (n-TiO2) and polymer matrix, was used to modify the surface of n-TiO2 using a Ti-carboxylic coordination bond. Then, the double bond in MA was copolymerized with methyl methacrylate (MMA) to form a n-TiO2-PMMA nanocomposite. The resulting n-TiO2-PMMA nanocomposite materials were characterized by using thermal analysis, electron microscopy, and elemental analysis. The dynamic mechanical properties (Young's and shear modulus) were measured using an ultrasonic pulse technique. The electron microscopy results showed a good distribution of the nanofillers in the polymer matrix. The glass transition temperature, thermal degradation temperature, and dynamic elastic moduli of the nanocomposites were shown to increase with an increase in the weight percentage of nanofibers in the composite. The resulting nanocomposites exhibited improved elastic properties and have potential application in dental composites and bone cements.

Charge transfer between biogenic jarosite derived Fe3+and TiO2 enhances visible light photocatalytic activity of TiO2.

Science.gov (United States)

Chowdhury, Mahabubur; Shoko, Sipiwe; Cummings, Fransciuos; Fester, Veruscha; Ojumu, Tunde Victor

2017-04-01

In this work, we have shown that mining waste derived Fe 3+ can be used to enhance the photocatalytic activity of TiO 2 . This will allow us to harness a waste product from the mines, and utilize it to enhance TiO 2 photocatalytic waste water treatment efficiency. An organic linker mediated route was utilized to create a composite of TiO 2 and biogenic jarosite. Evidence of FeOTi bonding in the TiO 2 /jarosite composite was apparent from the FTIR, EFTEM, EELS and ELNEFS analysis. The as prepared material showed enhanced photocatalytic activity compared to pristine TiO 2 , biogenic jarosite and mechanically mixed sample of jarosite and TiO 2 under both simulated and natural solar irradiation. The prepared material can reduce the electrical energy consumption by 4 times compared to pristine P25 for degradation of organic pollutant in water. The material also showed good recyclability. Results obtained from sedimentation experiments showed that the larger sized jarosite material provided the surface to TiO 2 nanoparticles, which increases the settling rate of the materials. This allowed simple and efficient recovery of the catalyst from the reaction system after completion of photocatalysis. Enhanced photocatalytic activity of the composite material was due to effective charge transfer between TiO 2 and jarosite derived Fe 3+ as was shown from the EELS and ELNEFS. Generation of OH was supported by photoluminesence (PL) experiments. Copyright © 2016. Published by Elsevier B.V.

Improved optical response and photocatalysis for N-doped titanium oxide (TiO2) films prepared by oxidation of TiN

International Nuclear Information System (INIS)

Wan, L.; Li, J.F.; Feng, J.Y.; Sun, W.; Mao, Z.Q.

2007-01-01

In order to improve the photocatalytic activity, N-doped titanium oxide (TiO 2 ) films were obtained by thermal oxidation of TiN films, which were prepared on Ti substrates by ion beam assisted deposition (IBAD). The dominating rutile TiO 2 phase was found in films after thermal oxidation. According to the results of X-ray photoelectron spectroscopy (XPS), the residual N atoms occupied O-atom sites in TiO 2 lattice to form Ti-O-N bonds. UV-vis spectra revealed the N-doped TiO 2 film had a red shift of absorption edge. The maximum red shift was assigned to the sample annealed at 750 deg. C, with an onset wavelength at 600 nm. The onset wavelength corresponded to the photon energy of 2.05 eV, which was nearly 1.0 eV below the band gap of pure rutile TiO 2 . The effect of nitrogen was responsible for the enhancement of photoactivity of N-doped TiO 2 films in the range of visible light

Influence of applied electric field annealing on the microwave properties of (Ba0.5Sr0.5)TiO3 thin films

Science.gov (United States)

Cho, Kwang-Hwan; Lee, Chil-Hyoung; Kang, Chong-Yun; Yoon, Seok-Jin; Lee, Young-Pak

2007-04-01

The effect of heat treatment in electric field on the structure and dielectric properties at microwave range of rf magnetron sputtering derived (Ba0.5Sr0.5)TiO3 thin films have been studied. It has been demonstrated that postannealing in the proper electric field can increase the dielectric constant and the tunability. The increased out-of-plane lattice constant in the electric-annealed films indicated the formation of small polar regions with tetragonal structure, which are responsible for the increased dielectric constant and tunability. It was proposed that the segregation of Ti3+ ions caused by electric annealing could induce the formation of BaTiO3-like regions, which are ferroelectric at room temperature. And in dielectric loss, as the Ti-O bonding lengths increase, the energy scattering on the ferroelectric mode also increases. So, the value of dielectric loss is slightly increased.

Highly uniform bipolar resistive switching characteristics in TiO2/BaTiO3/TiO2 multilayer

International Nuclear Information System (INIS)

Ma, W. J.; Zhang, X. Y.; Wang, Ying; Zheng, Yue; Lin, S. P.; Luo, J. M.; Wang, B.; Li, Z. X.

2013-01-01

Nanoscale multilayer structure TiO 2 /BaTiO 3 /TiO 2 has been fabricated on Pt/Ti/SiO 2 /Si substrate by chemical solution deposition method. Highly uniform bipolar resistive switching (BRS) characteristics have been observed in Pt/TiO 2 /BaTiO 3 /TiO 2 /Pt cells. Analysis of the current-voltage relationship demonstrates that the space-charge-limited current conduction controlled by the localized oxygen vacancies should be important to the resistive switching behavior. X-ray photoelectron spectroscopy results indicated that oxygen vacancies in TiO 2 play a crucial role in the resistive switching phenomenon and the introduced TiO 2 /BaTiO 3 interfaces result in the high uniformity of bipolar resistive switching characteristics

Synthesis of ZnO-TiO{sub 2} core-shell long nanowire arrays and their application on dye-sensitized solar cells

Energy Technology Data Exchange (ETDEWEB)

Feng Yamin [Department of Physics, Institute of Nanoscience and Nanotechnology, Central China Normal University, Wuhan 430079 (China); Ji Xiaoxu [School of Physics and Electronic Engineering, Nanyang Normal University, Nanyang 473003 (China); Duan Jinxia; Zhu Jianhui; Jiang Jian; Ding Hao; Meng Gaoxiang; Ding Ruimin; Liu Jinping [Department of Physics, Institute of Nanoscience and Nanotechnology, Central China Normal University, Wuhan 430079 (China); Hu Anzheng [School of Physics and Electronic Engineering, College of Xiangfan, Xiangfan 441813 (China); Huang Xintang, E-mail: xthuang@phy.ccnu.edu.cn [Department of Physics, Institute of Nanoscience and Nanotechnology, Central China Normal University, Wuhan 430079 (China)

2012-06-15

Long ZnO nanowire arrays (NAs) grown on fluorine-doped tin oxide (FTO) glasses have been synthesized via a facile hydrothermal method without refreshing the reaction solution and applied as the precursor. By adjusting growth conditions, ZnO NAs with tunable lengths can be achieved. A nanocomposite made of ZnO nanowire core and TiO{sub 2} shell was further realized by a novel 'fast-dip-coating' method conducted in a Ti(OC{sub 4}H{sub 9}){sub 4}-dissolved ethanol solution. The formed ZnO-TiO{sub 2} core-shell NAs on FTO substrates were applied as electrodes for dye sensitized solar cells (DSSCs). It is found that both the TiO{sub 2} coating and NAs length play important roles in the enhancement of photoelectric conversion efficiency (PCE) of DSSCs. When the length of ZnO-TiO{sub 2} NAs reaches up to 14 {mu}m, the electrode can exhibit a maximum PCE as high as 3.80%, which is 2.6 times higher than that of pure ZnO NAs. - Graphical abstract: ZnO nanowire arrays in the length of 14 {mu}m have been successfully synthesized on the FTO substrate and coated with a thin shell of TiO{sub 2}; the ZnO-TiO{sub 2} electrodes applied in DSSCs exhibit great photoelectric conversion efficiency as high as 3.80%. Highlights: Black-Right-Pointing-Pointer Long ZnO nanowire arrays have been synthesized by using hydrothermal method. Black-Right-Pointing-Pointer A TiO{sub 2} shell outside of ZnO nanowire is introduced by a fast dip-coating method. Black-Right-Pointing-Pointer ZnO and ZnO-TiO{sub 2} core-shell nanowires are applied as the electrodes for DSSCs. Black-Right-Pointing-Pointer The maximum conversion efficiency of ZnO-TiO{sub 2} electrode reaches to 3.80%.

Effect of TiO2/Al2O3 film coated diamond abrasive particles by sol-gel technique

Science.gov (United States)

Hu, Weida; Wan, Long; Liu, Xiaopan; Li, Qiang; Wang, Zhiqi

2011-04-01

The diamond abrasive particles were coated with the TiO2/Al2O3 film by the sol-gel technique. Compared with the uncoated diamonds, the TiO2/Al2O3 film was excellent material for the protection of the diamonds. The results showed that the incipient oxidation temperature of the TiO2/Al2O3 film coated diamonds in air atmosphere was 775 °C, which was higher 175 °C than that of the uncoated diamonds. And the coated diamonds also had better the diamond's single particle compressive strength and the impact toughness than that of uncoated diamonds after sintering at 750 °C. For the vitrified bond grinding wheels, replacing the uncoated diamonds with the TiO2/Al2O3 film coated diamonds, the volume expansion of the grinding wheels decreased from 6.2% to 3.4%, the porosity decreased from 35.7% to 25.7%, the hardness increased from 61.2HRC to 66.5HRC and the grinding ratio of the vitrified bond grinding wheels to carbide alloy (YG8) increased from 11.5 to 19.1.

Enhancement of polarization property of silane-modified BaTiO3 nanoparticles and its effect in increasing dielectric property of epoxy/BaTiO3 nanocomposites

Directory of Open Access Journals (Sweden)

Thi Tuyet Mai Phan

2016-03-01

Full Text Available The surface modification of synthesized nano-BaTiO3 particles was carried out using γ-aminopropyl trimethoxy silane (γ-APS in an ethanol/water solution. The modified particles were characterized by FTIR, TGA, surface charge analysis, and by dielectric constant measurement. The silane molecules were attached to the surface of BaTiO3 particles through SiOBaTiO3 bonds. The γ-APS grafted on BaTiO3 made the dielectric constant of the particles increase at frequencies ≥0.3 kHz in a wide range of temperature (25 °C–140 °C, due to the presence of NH2 groups. The dependence of the polarization vs. electrical field was measured in order to elucidate the dielectric behavior of the silane treated BaTiO3 in comparison to untreated BaTiO3. The nanocomposite based on epoxy resin containing BaTiO3 nanoparticles untreated and treated with γ-APS was also prepared and characterized. The results indicated that the γ-APS-modified BaTiO3 surfaces significantly enhanced the dielectric property of the nanocomposite.

Interface behaviour of Al2O3/Ti joints produced by liquid state bonding

International Nuclear Information System (INIS)

Lemus R, J.; Guevara L, A. O.; Zarate M, J.

2014-08-01

The main objective of this work was to determine various aspects during brazing of Al 2 O 3 samples to commercially titanium alloy grade 4 with biocompatibility properties, using a Au-foil as joining element. Al 2 O 3 ceramic was previously produced by sintering of powder cylindrical shape at 1550 grades C for 120 minutes. Previously to joining experiments, the surface of Al 2 O 3 samples were coating, by chemical vapor depositions (CVD) process, with a Mo layer of 2 and 4 μm thick and then stacked together with the Ti samples. Joining experiments were carried out on Al 2 O 3 -Mo/Au/Ti combinations at temperature of 1100 grades C using different holding times under vacuum atmosphere. The experimental results show a successful joining Mo-Al 2 O 3 to Ti. Analysis by scanning electron microscopy (Sem) revealed that joining of Al 2 O 3 to metal occurred by the formation of a homogeneous diffusion zone with no interfacial cracking or porosity at the interface. Results by electron probe micro analysis (EPMA) of Al 2 O 3 -Mo/Au/Ti combinations revealed that Mo traveled inside the joining elements and remained as solid solutions, however during cooling process Mo had a tendency to stay as a precipitate phase and atomic distributions of elements show a concentration line of Mo inside the joining element Au. On the other hand, well interaction of Ti with Au form different phases; like Ti 3 Au and Ti Au. (author)

Effects of surface treatments on bond strength of dental Ti-20Cr and Ti-10Zr alloys to porcelain

International Nuclear Information System (INIS)

Lin, Hsi-Chen; Wu, Shih-Ching; Ho, Wen-Fu; Huang, Ling-Hsiu; Hsu, Hsueh-Chuan

2010-01-01

The purpose of this study was to investigate the effect of surface treatments, including sandblasting and grinding, on the bond strength between a low-fusing porcelain and c.p. Ti, Ti-20Cr and Ti-10Zr alloys. The surface treatments were divided into 2 groups. Grinding surface treatment was applied to the first group, which served as the control, and sandblasting was applied to the second group. After treatment, low-fusing porcelain (Titankeramik) was fired onto the surface of the specimens. A universal testing machine was used to perform a 3-point bending test. The metal-ceramic interfaces were subjected to scanning electron microscopic analysis. Of the sandblasted samples, the debonding test showed that Ti-20Cr alloy had the strongest (31.50 MPa) titanium-ceramic bond (p < 005), followed by c.p. Ti (29.4 MPa) and Ti-10Zr (24.3 MPa). Of the grinded samples, Ti-20Cr alloy showed 27.3 MPa titanium-ceramic bond (p < 005), followed by c.p. Ti (14.3 MPa) and Ti-10Zr (failure). The SEM micrographs of the metal surface after debonding showed residual porcelain retained on all samples. On the whole, sandblasting surface treatment appears to have had a more beneficial effect on the Ti-ceramic bond strength than grinding surface treatment. Furthermore, surface treatment of Ti-20Cr with either grinding or sandblasting resulted in adequate bond strength, which exceeded the lower limit value in the ISO 9693 standard (25 MPa).

Characterization, Corrosion Resistance, and Cell Response of High-Velocity Flame-Sprayed HA and HA/TiO2 Coatings on 316L SS

Science.gov (United States)

Singh, Tejinder Pal; Singh, Harpreet; Singh, Hazoor

2012-09-01

The main aim of this study is to evaluate corrosion and biocompatibility behavior of thermal spray hydroxyapatite (HA) and hydroxyapatite/titania bond (HA/TiO2)-coated 316L stainless steel (316L SS). In HA/TiO2 coatings, TiO2 was used as a bond coat between HA top coat and 316L SS substrate. The coatings were characterized by x-ray diffraction and scanning electron microscopy/energy dispersive spectroscopy, and corrosion resistance determined for the uncoated substrate and the two coatings. The biological behavior was investigated by the cell culture studies using osteosarcoma cell line KHOS-NP (R-970-5). The corrosion resistance of the steel was found to increase after the deposition of the HA and HA/TiO2 bond coatings. Both HA, as well as, HA/TiO2 coatings exhibit excellent bond strength of 49 and 47 MPa, respectively. The cell culture studies showed that HA-coated 316L SS specimens appeared more biocompatible than the uncoated and HA/TiO2-coated 316L SS specimens.

Reflection Enhancement Using TiO2/SiO2 Bilayer Films Prepared by Cost-Effective Sol-gel Method

Directory of Open Access Journals (Sweden)

R. Ajay Kumar

2017-04-01

Full Text Available Multilayer dielectric thin film structure has been demanded for its application in optoelectronic devices such as optical waveguides, vertical cavity surface-emitting devices, biosensors etc. In this paper, we present the fabrication and characterization of bilayer thin films of TiO2/SiO2 using sol-gel spin coating method. Ellipsometer measurement showed refractive index values 1.46, 2.1 corresponding to the SiO2 and TiO2 films respectively. The FTIR transmittance peaks observed at ~970 cm-1, ~1100 cm-1 and ~1400 cm-1 are attributed to the Ti-O-Si, Si-O-Si and Ti-O-Ti bonds respectively. Maximum reflectance is observed from two bilayer film structure which can be further optimized to get the high reflection to a broad wavelength range.

Interface actions between TiO2 and porous diatomite on the structure and photocatalytic activity of TiO2-diatomite

Science.gov (United States)

Xia, Yue; Li, Fangfei; Jiang, Yinshan; Xia, Maosheng; Xue, Bing; Li, Yanjuan

2014-06-01

TiO2-diatomite photocatalysts were prepared by sol-gel process with various pre-modified diatomite. In order to obtain diatomite with different surface characteristics, two modification approaches including calcination and phosphoric acid treatment on the micro-structure of diatomite are introduced. The photocatalysts were characterized by XRD, XPS, nitrogen adsorption-desorption isotherms and micromorphology analysis. The results indicate that, compared with pure TiO2, the anatase-to-rutile phase transition temperature of TiO2 loaded on diatomite carrier is significantly increased to nearly 900 °C, depending on the different pretreatment method of diatomite. The photocatalytic activities of different samples were evaluated by their degradation rate of methyl orange (MO) dye under UV and visible-light irradiation. The samples prepared by phosphoric acid pretreatment method exhibit the highest photocatalytic activity. After 90 min of UV irradiation, about 90% of MO is decomposed by the best effective photocatalyst. And after 8 h visible-light irradiation, nearly 60% of MO is decomposed by the same sample. Further mechanism investigation reveals that the H3PO4 pretreatment process can obviously change the surface features of diatomite carrier, cause the formation of Si-O-Ti bond, increase the binding strength between TiO2 and diatomite, restrain crystal growth of loaded TiO2, and thus form thermal-stable mesoporous structure at the granular spaces. It helps to build micro-, meso- and macro-porous hierarchical porous structure in TiO2-diatomite, and improves the charge and mass transfer efficiency during catalyzing process, resulting in the significantly increased photocatalytic activity of TiO2-diatomite pretreated by phosphoric acid.

Water Adsorption on TiO2

DEFF Research Database (Denmark)

Hammer, Bjørk; Wendt, Stefan; Besenbacher, Flemming

2010-01-01

Scanning Tunneling Microscopy (STM) studies and Density Functional Theory (DFT) investigations of the interaction of water with the rutile TiO2 (110) surface are summarized. From high-resolution STM the following reactions have been revealed: water adsorption and diffusion in the Ti troughs, water...... dissociation in bridging oxygen vacancies, assembly of adsorbed water monomers into rapidly diffusing water dimers, and formation of water dimers by reduction of oxygen molecules. The STM results are rationalized based on DFT calculations, revealing the bonding geometries and reaction pathways of the water...

Analysis of silver particles incorporated on TiO2 coatings for the photodecomposition of o-cresol

International Nuclear Information System (INIS)

Kuo, Y.-L.; Chen, H.-W.; Ku, Y.

2007-01-01

Silver-modified TiO 2 (Ag-TiO 2 ) and pure TiO 2 coatings were prepared on sapphire substrates by dip-coating process for the photodecomposition of o-cresol. In order to investigate the behaviors of silver incorporated on TiO 2 surface coatings, Brunauer-Emmett-Teller (BET) surface area measurements, X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), scanning electron microscopy (SEM), diffuse reflectance UV-Vis spectra (DRS), and photoluminescence (PL) emission spectra were performed. Experimental results indicate that the silver on TiO 2 surface coatings were easily oxidized into silver oxide (Ag 2 O), because of the existence of Ag 2 O crystal phase in XRD spectrum and Ag 2+ -O and O 1s -Ag chemical bonding states in Ag 3d and O 1s narrow scans of XPS, respectively. PL spectra showed that as increasing the amount of silver incorporated, the PL intensity of Ag-TiO 2 coatings evidently decrease, which means that the Ag-TiO 2 coatings have higher efficiencies of charge carrier trapping, immigration and transferring, and subsequently promote the photodecomposition rate constants after the UV/TiO 2 process. An optimal composition of 0.50 wt.% Ag-TiO 2 coating for the photodecomposition of o-cresol correspond to a maximum photodecomposition rate constant (k value) of 0.01 min -1 as compared to that of the pure TiO 2 coatings (k = 0.0062 min -1 )

Determination by vibrational spectra of the strength and the bond length of atoms U and O in uranyl complexes

International Nuclear Information System (INIS)

Rodriguez S, A.; Martinez Q, E.

1996-01-01

The vibrational spectra of different uranyl compounds were studied. The wave number was related to the harmonic oscillator model and to the mathematical expression of Badger as modified by Jones, to determine the strength and the bond length of atoms U and O in UO 2 2+ . A mathematical simplification develop by us is proposed and its results compared with values obtained by other methods. (Author)

Controllable hydrothermal synthesis of rutile TiO2 hollow nanorod arrays on TiCl4 pretreated Ti foil for DSSC application

International Nuclear Information System (INIS)

Xi, Min; Zhang, Yulan; Long, Lizhen; Li, Xinjun

2014-01-01

Rutile TiO 2 nanorod arrays (TNRs) were achieved by hydrothermal process on TiCl 4 pretreated Ti foil. Subsequently, TNRs were hydrothermally etched in HCl solution to form hollow TiO 2 nanorod arrays (H-TNRs). The TiCl 4 pretreatment plays key roles in enhancement of Ti foil corrosion resistance ability and crystal nucleation introduction for TNRs growth. TNRs with desired morphology can be obtained by controlling TiCl 4 concentration and the amount of tetrabutyl titanate (TTB) accordingly. TNRs with the length of ∼1.5 μm and diameter of ∼200 nm, obtained on 0.15 M TiCl 4 pretreated Ti foil with 0.6 mL TTB, exhibits relatively higher photocurrent. The increased pore volume of the H-TNRs has contributed to the increased surface area which is benefit for Dye-Sensitized Solar Cells (DSSC) application. And the 180 °C-H-TNRs photoanode obtained from the 0.15-TiCl 4 -TNRs sample demonstrated 128.9% enhancement of photoelectric efficiency of DSSC compared to that of the original TNR photoanode. - Graphical abstract: Rutile hollow TiO 2 nanorod array photoanode obtained from original TiO 2 nanorod array photoanode by hydrothermal etching demonstrates enhanced photoelectric efficiency of DSSC. - Highlights: • TiO 2 nanorods are prepared via hydrothermal process on TiCl 4 -pretreated Ti foil. • Hollow TiO 2 nanorods are obtained by hydrothermal etching of TiO 2 nanorods. • TiCl 4 pretreatment plays a key role in protecting Ti foil from chemical corrosion. • Hollow TiO 2 nanorods photoanode shows enhanced photoelectric efficiency for DSSC

TiO2/Cu2O composite based on TiO2 NTPC photoanode for photoelectrochemical (PEC) water splitting under visible light

KAUST Repository

Shi, Le

2015-05-01

Water splitting through photoelectrochemical reaction is widely regarded as a major method to generate H2 , a promising source of renewable energy to deal with the energy crisis faced up to human being. Efficient exploitation of visible light in practice of water splitting with pure TiO2 material, one of the most popular semiconductor material used for photoelectrochemical water splitting, is still challenging. One dimensional TiO2 nanotubes is highly desired with its less recombination with the short distance for charge carrier diffusion and light-scattering properties. This work is based on TiO2 NTPC electrode by the optimized two-step anodization method from our group. A highly crystalized p-type Cu2O layer was deposited by optimized pulse potentiostatic electrochemical deposition onto TiO2 nanotubes to enhance the visible light absorption of a pure p-type TiO2 substrate and to build a p-n junction at the interface to improve the PEC performance. However, because of the real photocurrent of Cu2O is far away from its theoretical limit and also poor stability in the aqueous environment, a design of rGO medium layer was added between TiO2 nanotube and Cu2O layer to enhance the photogenerated electrons and holes separation, extend charge carrier diffusion length (in comparison with those of conventional pure TiO2 or Cu2O materials) which could significantly increase photocurrent to 0.65 mA/cm2 under visible light illumination (>420 nm) and also largely improve the stability of Cu2O layer, finally lead to an enhancement of water splitting performance.

Microstructure of reactive synthesis TiC/Cr18Ni8 stainless steel bonded carbides

Institute of Scientific and Technical Information of China (English)

Jiang Junsheng; Liu Junbo; Wang Limei

2008-01-01

TiC/Cr18Ni8 steel bonded carbides were synthesized by vacuum sintering with mixed powders of iron, ferrotitanium, ferrochromium, colloidal graphite and nickel as raw materials. The microstructure and microhardness of the steel bonded carbides were analyzed by scanning electron microscope (SEM),X-ray diffraction (XRD) and Rockwell hardometer. Results show that the phases of steel bonded carbides mainly consist of TiC and Fe-Cr-Ni solid solution. The synthesized TiC particles are fine. Most of them are not more than 1 μm With the increase of sintering temperature, the porosity of TiC/Cr18Ni8 steel bonded carbides decreases and the density and hardness increase, but the size of TiC panicles slightly increases. Under the same sintering conditions, the density and hardness of steel bonded carbides with C/Ti atomic ratio 0.9 are higher than those with C/Ti atomic ratio 1.0.The TiC particles with C/Ti atomic ratio 0.9 are much finer and more homogeneous.

Synthesis of Nano-Ilmenite (FeTiO3) doped TiO2/Ti Electrode for Photoelectrocatalytic System

Science.gov (United States)

Hikmawati; Watoni, A. H.; Wibowo, D.; Maulidiyah; Nurdin, M.

2017-11-01

Ilmenite (FeTiO3) doped on Ti and TiO2/Ti electrodes were successfully prepared by using the sol-gel method. The structure, morphology, and optical properties of FeTiO3 are characterized by XRD, UV-Vis DRS, and SEM. The FeTiO3 and TiO2 greatly affect the photoelectrocatalysis performance characterized by Linear Sweep Voltammetry (LSV) and Cyclic Voltammetry (CV). The characterization result shows a band gap of FeTiO3 is 2.94 eV. XRD data showed that FeTiO3 formed at 2θ were 35.1° (110), 49.9° (024), and 61.2° (214). The morphology of FeTiO3/Ti and FeTiO3.TiO2/Ti using SEM shows that the formation of FeTiO3 thin layer signifies the Liquid Phase Deposition method effectively in the coating process. Photoelectrochemical (PEC) test showed that FeTiO3.TiO2/Ti electrode was highly oxidation responsive under visible light compared to the FeTiO3/Ti electrodes i.e. 7.87×10-4 A and 9.87×10-5 A. Degradation test of FeTiO3/Ti and FeTiO3.TiO2/Ti electrodes on titan yellow showed that the percentages of degradation with photoelectrocatalysis at 0.5 mg/L were 41% and 43%, respectively.

Interface actions between TiO2 and porous diatomite on the structure and photocatalytic activity of TiO2-diatomite

International Nuclear Information System (INIS)

Xia, Yue; Li, Fangfei; Jiang, Yinshan; Xia, Maosheng; Xue, Bing; Li, Yanjuan

2014-01-01

TiO 2 -diatomite photocatalysts were prepared by sol–gel process with various pre-modified diatomite. In order to obtain diatomite with different surface characteristics, two modification approaches including calcination and phosphoric acid treatment on the micro-structure of diatomite are introduced. The photocatalysts were characterized by XRD, XPS, nitrogen adsorption–desorption isotherms and micromorphology analysis. The results indicate that, compared with pure TiO 2 , the anatase-to-rutile phase transition temperature of TiO 2 loaded on diatomite carrier is significantly increased to nearly 900 °C, depending on the different pretreatment method of diatomite. The photocatalytic activities of different samples were evaluated by their degradation rate of methyl orange (MO) dye under UV and visible-light irradiation. The samples prepared by phosphoric acid pretreatment method exhibit the highest photocatalytic activity. After 90 min of UV irradiation, about 90% of MO is decomposed by the best effective photocatalyst. And after 8 h visible-light irradiation, nearly 60% of MO is decomposed by the same sample. Further mechanism investigation reveals that the H 3 PO 4 pretreatment process can obviously change the surface features of diatomite carrier, cause the formation of Si–O–Ti bond, increase the binding strength between TiO 2 and diatomite, restrain crystal growth of loaded TiO 2 , and thus form thermal-stable mesoporous structure at the granular spaces. It helps to build micro-, meso- and macro-porous hierarchical porous structure in TiO 2 -diatomite, and improves the charge and mass transfer efficiency during catalyzing process, resulting in the significantly increased photocatalytic activity of TiO 2 -diatomite pretreated by phosphoric acid.

Preparation and solar-light photocatalytic activity of TiO2 composites: TiO2/kaolin, TiO2/diatomite, and TiO2/zeolite

Science.gov (United States)

Li, Y.; Li, S. G.; Wang, J.; Li, Y.; Ma, C. H.; Zhang, L.

2014-12-01

Three TiO2 loaded composites, TiO2/kaolin, TiO2/diatomite, and TiO2/zeolite, were prepared in order to improve the solar-light photocatalytic activity of TiO2. The results showed that the photocatalytic activity could obviously be enhanced by loading appropriate amount of inorganic mineral materials. Meanwhile, TiO2 content, heat-treatment temperature and heat-treatment time on the photocatalytic activity were reviewed. Otherwise, the effect of solar light irradiation time and dye concentration on the photocatalytic degradation of Acid Red B was investigated. Furthermore, the degradation mechanism and adsorption process were also discussed.

The influence of Ti doping and annealing on Ce{sub 2}Ti{sub 2}O{sub 7} flash memory devices

Energy Technology Data Exchange (ETDEWEB)

Kao, Chyuan Haur [Department of Electronic Engineering, Chang Gung University, No. 259, Wenhua 1st Rd., Guishan Dist., Taoyuan City 33302, Taiwan, ROC (China); Kidney Research Center, Department of Nephrology, Chang Gung Memorial Hospital, Chang Gung University, College of Medicine, Taoyuan, Taiwan, ROC (China); Department of Electronic Engineering, Ming Chi University of Technology, Taiwan, ROC (China); Chen, Su Zhien [Department of Electronic Engineering, Chang Gung University, No. 259, Wenhua 1st Rd., Guishan Dist., Taoyuan City 33302, Taiwan, ROC (China); Kidney Research Center, Department of Nephrology, Chang Gung Memorial Hospital, Chang Gung University, College of Medicine, Taoyuan, Taiwan, ROC (China); Luo, Yang; Chiu, Wang Ting; Chiu, Shih Wei; Chen, I Chien [Department of Applied Materials and Optoelectronic Engineering, National Chi Nan University, No. 1, University Rd., Puli, Nantou Country 54561, Taiwan, ROC (China); Lin, Chan-Yu [Kidney Research Center, Department of Nephrology, Chang Gung Memorial Hospital, Chang Gung University, College of Medicine, Taoyuan, Taiwan, ROC (China); Chen, Hsiang, E-mail: hchen@ncnu.edu.tw [Department of Applied Materials and Optoelectronic Engineering, National Chi Nan University, No. 1, University Rd., Puli, Nantou Country 54561, Taiwan, ROC (China)

2017-02-28

Highlights: • Ce{sub 2}Ti{sub 2}O{sub 7} flash memories have been fabricated. • Material quality can be improved by annealing. • The memory performance can be enhanced by Ti doping. • Ti doping and annealing can reinforce crystallization. - Abstract: In this research, a CeO{sub 2} film with Ti doping was used as a trapping layer in metal oxide high-K-oxide-Si (MOHOS)-type memory devices. Since incorporation of Ti atoms into the film could fix dangling bonds and defects, the Ce{sub 2}Ti{sub 2}O{sub 7} trapping layer with annealing treatment could have a larger memory window and a faster programming/erasing speed. To confirm the origin, multiple material analyses indicate that annealing at an appropriate temperature and Ti doping could enhance crystallization. The Ce{sub 2}Ti{sub 2}O{sub 7}-based memory device is promising for future industrial flash memory applications.

Origin of the X-Hal (Hal = Cl, Br) bond-length change in the halogen-bonded complexes.

Science.gov (United States)

Wang, Weizhou; Hobza, Pavel

2008-05-01

The origin of the X-Hal bond-length change in the halogen bond of the X-Hal...Y type has been investigated at the MP2(full)/6-311++G(d,p) level of theory using a natural bond orbital analysis, atoms in molecules procedure, and electrostatic potential fitting methods. Our results have clearly shown that various theories explaining the nature of the hydrogen bond cannot be applied to explain the origin of the X-Hal bond-length change in the halogen bond. We provide a new explanation for this change. The elongation of the X-Hal bond length is caused by the electron-density transfer to the X-Hal sigma* antibonding orbital. For the blue-shifting halogen bond, the electron-density transfer to the X-Hal sigma* antibonding orbital is only of minor importance; it is the electrostatic attractive interaction that causes the X-Hal bond contraction.

Stability analysis and structural rules of titanium dioxide clusters (TiO2)n with n = 1-9

International Nuclear Information System (INIS)

Zhang Weiwei; Han Ye; Yao Shuyu; Sun Haiqing

2011-01-01

Highlights: · We investigated the structure and stability of (TiO 2 ) n clusters with n = 1-9. · Some initial structures are introduced and proved to be the real global minimum. · We summarized the structural rules for small (TiO 2 ) n clusters. · The bonding features for the energy increment or decrement of the clusters are investigated. · A general shift of stability and reactivity with size for (TiO 2 ) n clusters. - Abstract: Atomic clusters have been considered as models for fundamental mechanistic insight into complex surfaces and catalysts. The structure and stability of (TiO 2 ) n clusters with n = 1-9 are investigated using the b3lyp hybrid density functional method in this paper. Some of the clusters are proposed initially and proved to be the real global minima. The stability and band gap of the clusters as a function of size are also investigated. The structural rules of the clusters are first summarized. The lowest-lying (TiO 2 ) n isomers tend to form some compact rather than quasi-linear or circular structures. The oxygen atom in 4-fold coordination and the titanium atom in 4-fold coordination favor the cluster stability. The 5-fold coordinated Ti-atom, the Ti-Ti bond and the terminal Ti-O bond lead to stability penalty for the clusters. No evidence for a regular variation in stability or reactivity with size of the clusters has shown. The structural rules can serve as guiding factors for formation research and structure design of (TiO 2 ) n and other transition metal oxide clusters.

Structural, Optical, Morphological and Elemental Analysis on Sol-gel Synthesis of Ni Doped TiO2 Nanocrystallites

Directory of Open Access Journals (Sweden)

T. Sakthivel

2017-06-01

Full Text Available Pure and Ni doped titanium dioxide nanoparticles were successfully synthesized by sol-gel method and characterized usingXRD, UV-Visible, FTIR, FESEM and EDS techniques. XRD pattern confirms the formation of tetragonal TiO2. The absorbance spectra of pure and Ni doped TiO2 showed absorption spectrum at ultra-violet region due to electronic transition between bonding and anti-bonding orbital (π-π•. Bandgap energy of Ni doped TiO2 decreased to 2.5 eV when compared to pure TiO2 (3.39 eV. FESEM study reveals agglomerated spherical shaped morphology. The functional groups of the prepared samples were identified using FTIR spectroscopy and the elemental analysis was further supported with EDS analysis.

Electronic structure of layered ferroelectric high-k titanate Pr{sub 2}Ti{sub 2}O{sub 7}

Energy Technology Data Exchange (ETDEWEB)

Atuchin, V.V., E-mail: atuchin@thermo.isp.nsc.ru [Laboratory of Optical Materials and Structures, Institute of Semiconductor Physics, SB RAS, Novosibirsk 90, 630090 (Russian Federation); Gavrilova, T.A. [Laboratory of Nanodiagnostics and Nanolithography, Institute of Semiconductor Physics, SB RAS, Novosibirsk 90, 630090 (Russian Federation); Grivel, J.-C. [Materials Research Division, National Laboratory for Sustainable Energy, Technical University of Denmark, Frederiksborgvej 399, DK-4000, Roskilde (Denmark); Kesler, V.G. [Laboratory of Physical Bases of Integrated Microelectronics, Institute of Semiconductor Physics, SB RAS, Novosibirsk 90, 630090 (Russian Federation); Troitskaia, I.B. [Laboratory of Optical Materials and Structures, Institute of Semiconductor Physics, SB RAS, Novosibirsk 90, 630090 (Russian Federation)

2012-11-15

The spectroscopic parameters and electronic structure of binary titanate Pr{sub 2}Ti{sub 2}O{sub 7} have been studied by IR-, Raman and X-ray photoelectron spectroscopy (XPS) for the powder sample prepared by solid state synthesis. The spectral features of valence band and all constituent element core levels have been considered. The Auger parameters of titanium and oxygen in Pr{sub 2}Ti{sub 2}O{sub 7} have been determined as {alpha}{sub Ti}=872.8 and {alpha}{sub O}=1042.3 eV. Variations of cation-anion bond ionicity have been discussed using binding energy differences {Delta}{sub Ti}=(BE O 1s-BE Ti 2p{sub 3/2})=71.6 eV and {Delta}{sub Pr}=BE(Pr 3d{sub 5/2})-BE(O 1s)=403.8 eV as key parameters in comparison with those of other titanium- and praseodymium-bearing oxides. Highlights: Black-Right-Pointing-Pointer Solid state synthesis of polar titanate Pr{sub 2}Ti{sub 2}O{sub 7}. Black-Right-Pointing-Pointer Structural and spectroscopic properties and electronic structure determination. Black-Right-Pointing-Pointer Ti-O and Pr-O bonding analysis using Ti 2p{sub 3/2}, Pr 3d{sub 5/2} and O 1s core levels.

Centrosymmetric [N(CH3)4]2TiF6 vs. noncentrosymmetric polar [C(NH2)3]2TiF6: A hydrogen-bonding effect on the out-of-center distortion of TiF6 octahedra

International Nuclear Information System (INIS)

Kim, Eun-ah; Lee, Dong Woo; Ok, Kang Min

2012-01-01

The syntheses, structures, and characterization of organically templated zero-dimensional titanium fluoride materials, A 2 TiF 6 (A=[N(CH 3 ) 4 ] or [C(NH 2 ) 3 ]), are reported. Phase pure samples of A 2 TiF 6 were synthesized by either solvothermal reaction method or a simple mixing method. While [N(CH 3 ) 4 ] 2 TiF 6 crystallizes in a centrosymmetric space group, R-3, [C(NH 2 ) 3 ] 2 TiF 6 crystallizes in a noncentrosymmetric polar space group, Cm. The asymmetric out-of-center distortion of TiF 6 octahedra in polar [C(NH 2 ) 3 ] 2 TiF 6 are attributable to the hydrogen-bonding interactions between the fluorine atoms in TiF 6 octahedra and the nitrogen atoms in the [C(NH 2 ) 3 ] + cation. Powder second-harmonic generation (SHG) measurements on the [C(NH 2 ) 3 ] 2 TiF 6 , using 1064 nm radiation, indicate the material has SHG efficiency of 25× that of α-SiO 2 , which indicates an average nonlinear optical susceptibility, 〈d eff 〉 exp of 2.8 pm/V. Additional SHG measurements reveal that the material is not phase-matchable (Type 1). The magnitudes of out-of-center distortions and dipole moment calculations for TiF 6 octahedra will be also reported. - Graphical abstract: The out-of-center distortion of TiF 6 octahedron in the polar noncentrosymmetric [C(NH 2 ) 3 ] 2 TiF 6 is attributable to the hydrogen-bonding interactions between the F in TiF 6 octahedron and the H–N in the [C(NH 2 ) 3 ] + . Highlights: ► Two titanium fluorides materials have been synthesized in high yields. ► Hydrogen-bonds are crucial for the out-of-center distortion of TiF 6 octahedra. ► [C(NH 2 ) 3 ] 2 TiF 6 has a SHG efficiency of 25× that of α-SiO 2 .

Effects of nitrogen and carbon doping on properties and photocatalytic activity of TiO2-In2O3 composite

International Nuclear Information System (INIS)

Wu, Chung-Hsin; Wu, Jui-Tai; Lai, Chih-Hao; Chung, Wei-Yang; Kuo, Chao-Yin; Hong, Pui-Kwan Andy

2015-01-01

TiO 2 -In 2 O 3 (Ti-In) was synthesized by the sol-gel method and the composite was further doped with nitrogen and carbon to create Ti-In-N and Ti-In-C, respectively. The dye C.I. Reactive Red 2 (RR2) was used a model compound to be subjected to various composites and measured for removal by photocatalytic degradation and adsorption. Ti-In-N possessed a larger mean diameter than Ti-In-C, while the latter possessed a greater anatase content and surface area than the former. After N or C doping, the spectra of corresponding Ti-In-N and Ti-In-C showed absorption edges at longer wavelengths than the parent Ti-In. Ti-N-O and Ti-O-C bonds were found in Ti-In-N and Ti-In-C composites, respectively. Ti-In-N was more effective for RR2 photodegradation than Ti-In-C, and the Ti-In-C removed more RR2 by adsorption than Ti-In-N

Amorphous and crystalline TiO2 nanotube arrays for enhanced Li-ion intercalation properties.

Science.gov (United States)

Guan, Dongsheng; Cai, Chuan; Wang, Ying

2011-04-01

We have employed a simple process of anodizing Ti foils to prepare TiO2 nanotube arrays which show enhanced electrochemical properties for applications as Li-ion battery electrode materials. The lengths and pore diameters of TiO2 nanotubes can be finely tuned by varying voltage, electrolyte composition, or anodization time. The as-prepared nanotubes are amorphous and can be converted into anatase nanotubes with heat treatment at 480 degrees C. Rutile crystallites emerge in the anatase nanotube when the annealing temperature is increased to 580 degrees C, resulting in TiO2 nanotubes of mixed phases. The morphological features of nanotubes remain unchanged after annealing. Li-ion insertion performance has been studied for amorphous and crystalline TiO2 nanotube arrays. Amorphous nanotubes with a length of 3.0 microm and an outer diameter of 125 nm deliver a capacity of 91.2 microA h cm(-2) at a current density of 400 microA cm(-2), while those with a length of 25 microm and an outer diameter of 158 nm display a capacity of 533 microA h cm-2. When the 3-microm long nanotubes become crystalline, they deliver lower capacities: the anatase nanotubes and nanotubes of mixed phases show capacities of 53.8 microA h cm-2 and 63.1 microA h cm(-2), respectively at the same current density. The amorphous nanotubes show excellent capacity retention ability over 50 cycles. The cycled nanotubes show little change in morphology compared to the nanotubes before electrochemical cycling. All the TiO2 nanotubes demonstrate higher capacities than amorphous TiO2 compact layer reported in literature. The amorphous TiO2 nanotubes with a length of 1.9 microm exhibit a capacity five times higher than that of TiO2 compact layer even when the nanotube array is cycled at a current density 80 times higher than that for the compact layer. These results suggest that anodic TiO2 nanotube arrays are promising electrode materials for rechargeable Li-ion batteries.

Ab initio molecular dynamics studies on effect of Zr on oxidation resistance of TiAlN coatings

Energy Technology Data Exchange (ETDEWEB)

Pi, Jingwu [State Key Lab of Powder Metallurgy, Central South University, Changsha,Hunan 410083 (China); Kong, Yi, E-mail: yikong@csu.edu.cn [State Key Lab of Powder Metallurgy, Central South University, Changsha,Hunan 410083 (China); Chen, Li [State Key Lab of Powder Metallurgy, Central South University, Changsha,Hunan 410083 (China); Zhuzhou Cemented Carbide Cutting Tools Co., Ltd., Zhuzhou, Hunan 412007 (China); Du, Yong [State Key Lab of Powder Metallurgy, Central South University, Changsha,Hunan 410083 (China)

2016-08-15

Highlights: • The lowest bonding energy sequence for dimers in the vacuum: Zr−O < Ti−O < Al−O. • The lowest bonding energy sequence for oxygen above the surface: Ti−O < Zr−O < Al−O. • At 300 K, the addition of Zr benefitting the formation of vacancy and TiO{sub 2}. • At 1123 K, the addition of Zr leading to a more stable surface. • Our findings explain that the oxidation resistance of TiAlZrN superior to TiAlN at 1123 K as well as TiAlZrN at 300 K. - Abstract: It was demonstrated experimentally that doping Zr into TiAlN coatings at room temperature will detriment its oxidation resistance. On the other hand, there are evidences that doping Zr into TiAlN at high temperature will improve coating's oxidation resistance. In the present work, we address the effect of Zr on the oxidation resistance of TiAlN by means of ab initio molecular dynamics simulations. The TiAlN and TiAlZrN (1 Zr atom replacing 1 Ti atom) surfaces covered with 4 oxygen atoms at 300 K and 1123 K were simulated. Based on the analysis of the atomic motion, bond formation after relaxation, and the charge density difference maps we find that at 300 K, the addition of Zr induces escape of Ti atoms from the surface, resulting in formation of surface vacancies and subsequently TiO{sub 2}. Comparison of metal-oxygen dimers in the vacuum and above the TiAlZrN surface further shows that the addition of Zr in the TiAlN surface will change the lowest bonding energy sequence from Zr−O < Ti−O < Al−O in the vacuum to Ti−O < Zr−O < Al−O above the TiAlZrN surface. From Molecular Dynamics simulations at 1123 K, it is find that no Ti vacancies were generated in the surface. Moreover, less charge is transferred from metal to N atoms and the bond lengths between Ti and O atoms become shorter at 1123 K as compared with 300 K, suggesting that the addition of Zr atom promotes the interaction of Ti and O at TiAlZrN surface at 1123 K, leading to a more stable surface. Our simulation

Effect of Ti interlayer on the bonding quality of W and steel HIP joint

Energy Technology Data Exchange (ETDEWEB)

Wang, Ji-Chao [Institute of Plasma Physics, Chinese Academy of Sciences, Hefei, 230031 (China); Science Island Branch of Graduate School, University of Science & Technology of China, Hefei, 230031 (China); Wang, Wanjing, E-mail: wjwang@ipp.ac.cn [Institute of Plasma Physics, Chinese Academy of Sciences, Hefei, 230031 (China); Wei, Ran; Wang, Xingli; Sun, Zhaoxuan [Institute of Plasma Physics, Chinese Academy of Sciences, Hefei, 230031 (China); Science Island Branch of Graduate School, University of Science & Technology of China, Hefei, 230031 (China); Xie, Chunyi; Li, Qiang [Institute of Plasma Physics, Chinese Academy of Sciences, Hefei, 230031 (China); Luo, Guang-Nan [Institute of Plasma Physics, Chinese Academy of Sciences, Hefei, 230031 (China); Science Island Branch of Graduate School, University of Science & Technology of China, Hefei, 230031 (China); Hefei Center for Physical Science and Technology, Hefei, 230022 (China); Hefei Science Center of Chinese Academy of Sciences, Hefei, 230027 (China)

2017-03-15

Tungsten (W) and steel bonding is one of the key technologies for blanket First Wall (FW) manufacture in thermal fusion reactor. The W/Steel joints are prone to fail without interlayer for the different thermo physical properties. To study the effect of titanium (Ti) interlayer on the bonding quality of W and steel joints, W/Steel Hot Isostatic Pressing (HIP) experiments with Ti interlayer were conducted under 930 °C, 100 MPa for 2 h. Intermetallics caused by atom interdiffusion would affect the bonding quality of W/Ti/Steel HIP joints, the bonding quality was evaluated by microstructure analysis and mechanical tests. All the HIP joints were well bonded and results showed no intermetallics occurred between W/Ti interfaces, meanwhile multiply phases were found between Ti/Steel interfaces. Shear tests indicated when Ti thickness was 100–500 μm, the maximum shear strength of W/Ti/Steel HIP joints would be up to around 151 MPa. Charpy impact tests showed the W/Ti/Steel HIP joints all broke in a brittle manner and the maximum Charpy impact energy was ∼0.192 J. Nano-indentation tests demonstrated W/Ti interfaces could be enhanced by solid solution hardening and formation of brittle phases has conducted high hardness across the Ti/Steel interfaces.

TiO{sub 2} colloidal nanocrystals surface modification by V{sub 2}O{sub 5} species: Investigation by {sup 47,49}Ti MAS-NMR and H{sub 2}, CO and NO{sub 2} sensing properties

Energy Technology Data Exchange (ETDEWEB)

Epifani, Mauro, E-mail: mauro.epifani@le.imm.cnr.it [Consiglio Nazionale delle Ricerche—Istituto per la Microelettronica e Microsistemi (CNR–IMM), via Monteroni c/o Campus Universitario, I-73100 Lecce (Italy); Comini, Elisabetta [SENSOR Lab, Department of Information Engineering, Brescia University and CNR-INO, via Valotti 9, 25133 Brescia (Italy); Díaz, Raül [Electrochemical Processes Unit, IMDEA Energy Institute, Avda. Ramón de la Sagra 3, 28935 Móstoles (Spain); Force, Carmen [NMR Unit, Centro de Apoyo Tecnológico, Universidad Rey Juan Carlos, c/Tulipán, s/n, 28933 Móstoles (Spain); Siciliano, Pietro [Consiglio Nazionale delle Ricerche—Istituto per la Microelettronica e Microsistemi (CNR–IMM), via Monteroni c/o Campus Universitario, I-73100 Lecce (Italy); Faglia, Guido [SENSOR Lab, Department of Information Engineering, Brescia University and CNR-INO, via Valotti 9, 25133 Brescia (Italy)

2015-10-01

Highlights: • Novel sensing architecture is presented, made by V{sub 2}O{sub 5} modification of TiO{sub 2} surface. • MAS NMR techniques are a powerful tool for studying the influence of the V{sub 2}O{sub 5} layer. • The V{sub 2}O{sub 5} surface deposition enhanced the adsorption properties with respect to pure TiO{sub 2}. - Abstract: TiO{sub 2} and TiO{sub 2}–V{sub 2}O{sub 5} nanocrystals were prepared by coupling sol–gel and solvothermal methods, followed by heat-treatment at 400 °C, after which the mean nanocrystal size was about 5 nm. The materials were characterized by X-ray diffraction, transmission electron microscopy and solid state nuclear magnetic resonance spectroscopy. It was shown that while the TiO{sub 2} phase was always anatase even after heat-treatment at 500 °C, the presence of the vanadium oxide species enhanced the surface re-configuration of the Ti ions. Hence the coordination environment of surface Ti atoms was drastically changed, by formation of further bonds and imposition of a given local geometry. The final hypothesis was that in pure titania surface rearrangement occurs, leading to the new NMR signal, but this modification was favored in the TiO{sub 2}–V{sub 2}O{sub 5} sample, where the Ti surface atoms were forced into the final configurations by the bonding with V atoms through oxygen. The materials heat-treated at 400 °C were used to process chemoresistive sensors, which were tested to hydrogen, CO and NO{sub 2}, as examples of gases with peculiar sensing mechanisms. The results evidenced that the surface deposition of V{sub 2}O{sub 5} onto the anatase TiO{sub 2} nanocrystals was effective in modifying the adsorption properties of the anatase nanocrystals.

Ethanol Diffusion on Rutile TiO2(110) Mediated by H Adatoms

DEFF Research Database (Denmark)

Huo, Peipei; Hansen, Jonas Ørbæk; Martinez, Umberto

2012-01-01

and perpendicular to the rows of surface Ti atoms. The diffusion of ethanol molecules perpendicular to the rows of surface Ti atoms was found to be mediated by H adatoms in the rows of bridge-bonded O (Obr) atoms similarly to previous results obtained for water monomers. In contrast, the diffusion of H adatoms...... across the Ti rows, mediated by ethanol molecules, was observed only very rarely and exclusively on fully hydrogenated TiO2(110) surfaces. Possible reasons why the diffusion of H adatoms across the Ti rows mediated by ethanol molecules occurs less frequently than the cross-row diffusion of ethanol...... molecules mediated by H adatoms are discussed....

Analysis of surface bond lengths reported for chemisorption on metal surfaces

Science.gov (United States)

Mitchell, K. A. R.

1985-01-01

A review is given of bond length information available from the techniques of surface crystallography (particularly with LEED, SEXAFS and photoelectron diffraction) for chemisorption on well-defined surfaces of metals (M). For adsorbed main-group atoms (X), measured X-M interatomic distances for 38 combinations of X and M have been assessed with a bond order-bond length relation in combination with the Schomaker-Stevenson approach for determining single-bond lengths. When the surface bond orders are fixed primarily by the valency of X, this approach appears to provide a simple framework for predicing X-M surface bond lengths. Further, in cases where agreement has been reached from different surface crystallographic techniques, this framework has the potential for assessing refinements to the surface bonding model (e.g. in determining the roles of the effective surface valency of M, and of coordinate bonding and supplementary π bonding between X and M). Preliminary comparisons of structural data are also given for molecular adsorption (CO and ethylidyne) and for the chemisorption of other metal atoms.

Electronic structure of Ti/sub 2/O/sub 3/, V/sub 2/O/sub 3/, and Cr/sub 2/O/sub 3/

Energy Technology Data Exchange (ETDEWEB)

Bondarenko, T N; Zhurakovskii, E A; Dzeganovskii, V P [AN Ukrainskoj SSR, Kiev. Inst. Problem Materialovedeniya

1975-11-01

Electronic structure of oxides Ti/sub 2/O/sub 3/, V/sub 2/O/sub 3/, Cr/sub 2/O/sub 3/ was elucidated by means of X-ray and ESCA methods and the results were compared with the data obtained by other methods and with the available models of electronic structures. Energy diagram of V/sub 2/O/sub 3/ and common energy scale of X-ray spectra of Ti and Cr in Ti/sub 2/O/sub 3/ and Cr/sub 2/O/sub 3/ are presented. X-ray spectra show that these oxides possess the states which are related genetically to the M4p-states i.e. the X-ray data complement essentially to the result of optical and electrophysical measurements. MO and M/sub 2/O/sub 3/ compounds in the region of Fermi level have overlapping emission and absorption spectra which is specific to the matters with the metallic type of bonding. Actually TiO, VO, Ti/sub 2/O/sub 3/ and V/sub 2/O/sub 3/ have metallic type of bonding. However such overlap was observed in Cr/sub 2/O/sub 3/ as well whose forbidden zone according to photoconductivity measurments is about 3 eV. Absence of energy gap between emission and absorption spectra in Cr/sub 2/O/sub 3/ may be explained by traces of impurities which convert dielectrics conductors - impurities act as agents caus:ng filling or generation of vacancies rather than independent allowing additives. On the other hand this may be due to the defects in Cr/sub 2/O/sub 3/ lattice which may cause appearance of excited states in forbidden zone. These investigations enable to draw energy diagram of V/sub 2/O/sub 3/ and to combine the spectra of M in Ti/sub 2/O/sub 3/ into common energy scheme. Analysis of the diagram and combined spectra revealed great similarity in the electronic structures of M/sub 2/O/sub 3/ oxides (M - Ti, V, Cr) .

Preparation and characterization of dye-sensitized TiO{sub 2} nanorod solar cells

Energy Technology Data Exchange (ETDEWEB)

Meng, Lijian, E-mail: ljm@isep.ipp.pt [Departamento de Física, Instituto Superior de Engenharia do Porto, Instituto Politécnico do Porto, Rua Dr. António Bernardino de Almeida, 431, 4200-072 Porto (Portugal); Centro de Física, Universidade do Minho, 4800-058 Guimarães (Portugal); Chen, Hong [Key Laboratory of Optical System Advanced Manufacturing Technology, Changchun Institute of Optics, fine Mechanics and Physics of Chinese Academy of Science, Changchun 130033 (China); Li, Can [State Key Laboratory of Catalysis, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, 457 Zhongshan Road, Dalian 116023,China (China); Santos, M.P. dos [CEFITEC, Faculdade de Ciências e Tecnologia da Universidade Nova de Lisboa, 2829-516 Caparica (Portugal); Departamento de Física, Escola de Ciências e Tecnologia, Universidade de Évora (Portugal)

2015-02-27

TiO{sub 2} nanorods were prepared by DC reactive magnetron sputtering technique and applied to dye-sensitized solar cells (DSSCs). The length of the TiO{sub 2} nanorods was varied from 1 μm to 6 μm. The scanning electron microscopy images show that the nanorods are perpendicular to the substrate. Both the X-ray diffraction patterns and Raman scattering results show that the nanorods have an anatase phase; no other phase has been observed. (101) and the (220) diffraction peaks have been observed for the TiO{sub 2} nanorods. The (101) diffraction peak intensity remained constant despite the increase of nanorod length, while the intensity of the (220) diffraction peak increased almost linearly with the nanorod length. These nanorods were used as the working electrodes in DSSCs and the effect of the nanorod length on the conversion efficiency has been studied. An optimum photoelectric conversion efficiency of 4.8% has been achieved for 4 μm length nanorods. - Highlights: • [110] oriented TiO{sub 2} nanorods were deposited on ITO substrate by dc reactive magnetron sputtering. • The structural properties of these nanorods have been studied. • The (110) texture is dominated by strain energy minimization. • DSSCs were assembled using these nanorods as electrode.

Laser induced photocurrent and photovoltage transient measurements of dye-sensitized solar cells based on TiO_2 nanosheets and TiO_2 nanoparticles

International Nuclear Information System (INIS)

Ghaithan, Hamid M.; Qaid, Saif M.H.; Hezam, Mahmoud; Labis, Joselito P.; Alduraibi, Mohammad; Bedja, Idriss M.; Aldwayyan, Abdullah S.

2016-01-01

Dye-sensitized solar cells (DSSCs) based on TiO_2 nanoparticles and TiO_2 nanosheets with exposed {001} facets are investigated using laser-induced photovoltage and photocurrent transient decay (LIPVCD) measurements. We adopted a simplified version of LIPVCD technique, in which a single illumination light source and a laboratory oscilloscope could be conveniently used for the measurements. Although the {001} surface of TiO_2 nanosheets allowed a noticeably slower recombination with the electrolyte, this was counterpoised by a slower electron transport probably due to its planar morphology, resulting in a shorter diffusion length in TiO_2 nanosheets. The nanosheet morphology also resulted in less surface area and therefore reduced short circuit current density in the fabricated devices. Our work highlights the fact that the morphological parameters of TiO_2 nanosheets finally resulting after electrode film deposition is of no less importance than the reported efficient dye adsorption and slow electron recombination at the surface of individual nanosheets.

Simulation of iron impurity in BaTiO3 crystals

International Nuclear Information System (INIS)

Stashans, Arvids; Castillo, Darwin

2009-01-01

Iron-doped barium titanate (BaTiO 3 ) has been simulated taking into account cubic and tetragonal crystallographic lattices of the crystal. A quantum-chemical method based on the Hartree-Fock formalism has been used throughout the study. The calculated equilibrium structures of Fe-doped crystals reveal the defect-inward displacements of the Ti and O atoms whereas the shifts for the Ba atoms are encountered to be away with respect to the Fe impurity. According to the analysis of electron density population and electron band structure it is found that some unusual chemical bonding might take place between the Fe atom and its six adjacent O atoms. The role of Fe impurity in the ferroelectric polarization of the tetragonal BaTiO 3 crystal has been discussed too.

Improving the Efficiency of Dye-Sensitized Solar Cells by Growing Longer ZnO Nanorods on TiO2 Photoanodes

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Bao-gai Zhai

2017-01-01

Full Text Available By increasing the temperature of hydrothermal reactions from 70 to 100°C, vertically aligned ZnO nanorods were grown on the TiO2 thin film in the photoanode of dye-sensitized solar cells (DSSCs as the blocking layer to reduce the electron back recombinations at the TiO2/electrolyte interfaces. The length effects of ZnO nanorods on the photovoltaic performances of TiO2 based DSSCs were investigated by means of scanning electron microscope, X-ray diffractometer, photoluminescence spectrophotometer, and the photocurrent-voltage measurement. Under the illumination of 100 mW/cm2, the power conversion efficiency of DSSC with ZnO nanorods decorated TiO2 thin film as its photoanode can be increased nearly fourfold from 0.27% to 1.30% as the length of ZnO nanorods increases from 300 to 1600 nm. The enhanced efficiency of DSSC with ZnO nanorods decorated TiO2 thin film as the photoanode can be attributed to the larger surface area and the lower defect density in longer ZnO nanorods, which are in favor of more dye adsorption and more efficient transport in the photoanode.

High pressure synthesis of amorphous TiO2 nanotubes

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Quanjun Li

2015-09-01

Full Text Available Amorphous TiO2 nanotubes with diameters of 8-10 nm and length of several nanometers were synthesized by high pressure treatment of anatase TiO2 nanotubes. The structural phase transitions of anatase TiO2 nanotubes were investigated by using in-situ high-pressure synchrotron X-ray diffraction (XRD method. The starting anatase structure is stable up to ∼20GPa, and transforms into a high-density amorphous (HDA form at higher pressure. Pressure-modified high- to low-density transition was observed in the amorphous form upon decompression. The pressure-induced amorphization and polyamorphism are in good agreement with the previous results in ultrafine TiO2 nanoparticles and nanoribbons. The relationship between the LDA form and α-PbO2 phase was revealed by high-resolution transmission electron microscopy (HRTEM study. In addition, the bulk modulus (B0 = 158 GPa of the anatase TiO2 nanotubes is smaller than those of the corresponding bulks and nanoparticles (180-240 GPa. We suggest that the unique open-ended nanotube morphology and nanosize play important roles in the high pressure phase transition of TiO2 nanotubes.

Electronic structure of layered ferroelectric high-k titanate La2Ti2O7

Science.gov (United States)

Atuchin, V. V.; Gavrilova, T. A.; Grivel, J.-C.; Kesler, V. G.

2009-02-01

The electronic structure of binary titanate La2Ti2O7 has been studied by x-ray photoelectron spectroscopy. Spectral features of valence band and all constituent element core levels have been considered. The Auger parameters of titanium and oxygen in La2Ti2O7 are determined as αTi = 872.4 and αO = 1042.3 eV. Chemical bonding effects have been discussed with binding energy (BE) differences ΔTi = (BE O 1s - BE Ti 2p3/2) = 71.6 eV and ΔLa = (BE La 3d5/2 - BE O 1s) = 304.7 eV as key parameters in comparison with those in several titanium- and lanthanum-bearing oxides.

Electronic structure of layered ferroelectric high-k titanate La2Ti2O7

International Nuclear Information System (INIS)

Atuchin, V V; Gavrilova, T A; Grivel, J-C; Kesler, V G

2009-01-01

The electronic structure of binary titanate La 2 Ti 2 O 7 has been studied by x-ray photoelectron spectroscopy. Spectral features of valence band and all constituent element core levels have been considered. The Auger parameters of titanium and oxygen in La 2 Ti 2 O 7 are determined as α Ti = 872.4 and α O = 1042.3 eV. Chemical bonding effects have been discussed with binding energy (BE) differences Δ Ti = (BE O 1s - BE Ti 2p 3/2 ) = 71.6 eV and Δ La = (BE La 3d 5/2 - BE O 1s) = 304.7 eV as key parameters in comparison with those in several titanium- and lanthanum-bearing oxides.

Photocatalytic mechanism of high-activity anatase TiO2 with exposed (001) facets from molecular-atomic scale: HRTEM and Raman studies

Science.gov (United States)

Wu, Jun; Shi, Chentian; Zhang, Yupeng; Fu, Qiang; Pan, Chunxu

2017-12-01

Anatase TiO2 with a variant percentage of exposed (001) facets was prepared under hydrothermal processes by adjusting the volume of HF, and the photocatalytic mechanism was studied from atomic-molecular scale by HRTEM and Raman spectroscopy. It was revealed that: 1) From HRTEM observations, the surface of original TiO2 with exposed (001) facets was clean without impurity, and the crystal lattice was clear and completed; however, when mixed with methylene blue (MB) solution, there were many 1 nm molecular absorbed at the surface of TiO2; after the photocatalytic experiment, MB molecules disappeared and the TiO2 lattice image became fuzzy. 2) The broken path of the MB chemical bond was obtained by Raman spectroscopy, i.e., after the irradiation of the light, the vibrational mode of C-N-C disappeared due to the chemical bond breakage, and the groups containing C-N bond and carbon rings were gradually decomposed. Accordingly, we propose that the driving force for breaking the chemical bond and the disappearance of groups is from the surface lattice distortion of TiO2 during photocatalyzation.

TiO2 nanoparticle biosynthesis and its physiological effect on mung bean (Vigna radiata L.

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Ramesh Raliya

2015-03-01

Full Text Available TiO2 nanoparticle (NPs biosynthesis is a low cost, ecofriendly approach developed using the fungi Aspergillus flavus TFR 7. To determine whether TiO2 NPs is suitable for nutrient, we conducted a two part study; biosynthesis of TiO2 NP and evaluates their influence on mung bean. The characterized TiO2 NPs were foliar sprayed at 10 mgL−1 concentration on the leaves of 14 days old mung bean plants. A significant improvement was observed in shoot length (17.02%, root length (49.6%, root area (43%, root nodule (67.5%, chlorophyll content (46.4% and total soluble leaf protein (94% as a result of TiO2 NPs application. In the rhizosphere microbial population increased by 21.4–48.1% and activity of acid phosphatase (67.3%, alkaline phosphatase (72%, phytase (64% and dehydrogenase (108.7% enzyme was observed over control in six weeks old plants owing to application of TiO2 NPs. A possible mechanism has also been hypothesized for TiO2 NPs biosynthesis.

Noble gas bond and the behaviour of XeO3 under pressure.

Science.gov (United States)

Hou, Chunju; Wang, Xianlong; Botana, Jorge; Miao, Maosheng

2017-10-18

Over the past few decades, the concept of hydrogen bonds, in which hydrogen is electrophilic, has been extended to halogen bonds, chalcogen bonds and pnicogen bonds. Herein, we show that such a non-covalent bonding also exists in noble gas compounds. Using first principles calculations, we illustrate the OXe-O bond in molecular crystal XeO 3 and its effect on the behavior of this compound under pressure. Our calculations show that the covalent Xe-O bond lengths were elongated with increasing pressure and correspondingly the Xe-O stretching vibration frequencies were red shifted, which is similar to the change of H-bonds under pressure. The OXe-O bond and related hopping of O between neighboring Xe sites also correspond to the structural changes in the XeO 3 compounds at about 2 GPa. Our study extends the concept of hydrogen bonding to include all p-block elements and show a new bonding type for Noble gas elements in which it acts as an electrophilic species.

Interface actions between TiO{sub 2} and porous diatomite on the structure and photocatalytic activity of TiO{sub 2}-diatomite

Energy Technology Data Exchange (ETDEWEB)

Xia, Yue; Li, Fangfei; Jiang, Yinshan, E-mail: jiangys@jlu.edu.cn; Xia, Maosheng; Xue, Bing; Li, Yanjuan

2014-06-01

TiO{sub 2}-diatomite photocatalysts were prepared by sol–gel process with various pre-modified diatomite. In order to obtain diatomite with different surface characteristics, two modification approaches including calcination and phosphoric acid treatment on the micro-structure of diatomite are introduced. The photocatalysts were characterized by XRD, XPS, nitrogen adsorption–desorption isotherms and micromorphology analysis. The results indicate that, compared with pure TiO{sub 2}, the anatase-to-rutile phase transition temperature of TiO{sub 2} loaded on diatomite carrier is significantly increased to nearly 900 °C, depending on the different pretreatment method of diatomite. The photocatalytic activities of different samples were evaluated by their degradation rate of methyl orange (MO) dye under UV and visible-light irradiation. The samples prepared by phosphoric acid pretreatment method exhibit the highest photocatalytic activity. After 90 min of UV irradiation, about 90% of MO is decomposed by the best effective photocatalyst. And after 8 h visible-light irradiation, nearly 60% of MO is decomposed by the same sample. Further mechanism investigation reveals that the H{sub 3}PO{sub 4} pretreatment process can obviously change the surface features of diatomite carrier, cause the formation of Si–O–Ti bond, increase the binding strength between TiO{sub 2} and diatomite, restrain crystal growth of loaded TiO{sub 2}, and thus form thermal-stable mesoporous structure at the granular spaces. It helps to build micro-, meso- and macro-porous hierarchical porous structure in TiO{sub 2}-diatomite, and improves the charge and mass transfer efficiency during catalyzing process, resulting in the significantly increased photocatalytic activity of TiO{sub 2}-diatomite pretreated by phosphoric acid.

Phosphorous-doped TiO2 nanoparticles: synthesis, characterization, and visible photocatalytic evaluation on sulfamethazine degradation.

Science.gov (United States)

Mendiola-Alvarez, Sandra Yadira; Hernández-Ramírez, Ma Aracely; Guzmán-Mar, Jorge Luis; Garza-Tovar, Lorena Leticia; Hinojosa-Reyes, Laura

2018-05-24

Mesoporous phosphorous-doped TiO 2 (TP) with different wt% of P (0.5, 1.0, and 1.5) was synthetized by microwave-assisted sol-gel method. The obtained materials were characterized by XRD with cell parameters refinement approach, Raman, BET-specific surface area analysis, SEM, ICP-OES, UV-Vis with diffuse reflectance, photoluminescence, FTIR, and XPS. The photocatalytic activity under visible light was evaluated on the degradation of sulfamethazine (SMTZ) at pH 8. The characterization of the phosphorous materials (TP) showed that incorporation of P in the lattice of TiO 2 stabilizes the anatase crystalline phase, even increasing the annealing temperature. The mesoporous P-doped materials showed higher surface area and lower average crystallite size, band gap, and particle size; besides, more intense bands attributed to O-H bond were observed by FTIR analysis compared with bare TiO 2 . The P was substitutionally incorporated in the TiO 2 lattice network as P 5+ replacing Ti 4+ to form Ti-O-P bonds and additionally present as PO 4 3-  on the TiO 2 surface. All these characteristics explain the observed superior photocatalytic activity on degradation (100%) and mineralization (32%) of SMTZ under visible radiation by TP catalysts, especially for P-doped TiO 2 1.0 wt% calcined at 450 °C (TP1.0-450). Ammonium, nitrate, and sulfate ions released during the photocatalytic degradation were quantified by ion chromatography; the nitrogen and sulfur mass balance evidenced the partial mineralization of this recalcitrant molecule.

Theoretical Verification of Photoelectrochemical Water Oxidation Using Nanocrystalline TiO2 Electrodes

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Shozo Yanagida

2015-05-01

Full Text Available Mesoscopic anatase nanocrystalline TiO2 (nc-TiO2 electrodes play effective and efficient catalytic roles in photoelectrochemical (PEC H2O oxidation under short circuit energy gap excitation conditions. Interfacial molecular orbital structures of (H2O3 &OH(TiO29H as a stationary model under neutral conditions and the radical-cation model of [(H2O3&OH(TiO29H]+ as a working nc-TiO2 model are simulated employing a cluster model OH(TiO29H (Yamashita/Jono’s model and a H2O cluster model of (H2O3 to examine excellent H2O oxidation on nc-TiO2 electrodes in PEC cells. The stationary model, (H2O3&OH(TiO29H reveals that the model surface provides catalytic H2O binding sites through hydrogen bonding, van der Waals and Coulombic interactions. The working model, [(H2O3&OH(TiO29H]+ discloses to have a very narrow energy gap (0.3 eV between HOMO and LUMO potentials, proving that PEC nc-TiO2 electrodes become conductive at photo-irradiated working conditions. DFT-simulation of stepwise oxidation of a hydroxide ion cluster model of OH−(H2O3, proves that successive two-electron oxidation leads to hydroxyl radical clusters, which should give hydrogen peroxide as a precursor of oxygen molecules. Under working bias conditions of PEC cells, nc-TiO2 electrodes are now verified to become conductive by energy gap photo-excitation and the electrode surface provides powerful oxidizing sites for successive H2O oxidation to oxygen via hydrogen peroxide.

Fullerene C70 decorated TiO2 nanowires for visible-light-responsive photocatalyst

International Nuclear Information System (INIS)

Cho, Er-Chieh; Ciou, Jing-Hao; Zheng, Jia-Huei; Pan, Job; Hsiao, Yu-Sheng; Lee, Kuen-Chan; Huang, Jen-Hsien

2015-01-01

Graphical abstract: - Highlights: • TiO 2 nanowire decorated with C 60 and C 70 derivatives has been synthesized. • The fullerenes impede the charge recombination due to its high electron affinity. • The fullerenes expand the utilization of solar light from UV to visible light. • The modified-TiO 2 has great biocompatibility. - Abstract: In this study, we have synthesized C 60 and C 70 -modified TiO 2 nanowire (NW) through interfacial chemical bonding. The results indicate that the fullerenes (C 60 and C 70 derivatives) can act as sinks for photogenerated electrons in TiO 2 , while the fullerene/TiO 2 is illuminated under ultraviolet (UV) light. Therefore, in comparison to the pure TiO 2 NWs, the modified TiO 2 NWs display a higher photocatalytic activity under UV irradiation. Moreover, the fullerenes also can function as a sensitizer to TiO 2 which expand the utilization of solar light from UV to visible light. The results reveal that the C 70 /TiO 2 NWs show a significant photocatalytic activity for degradation of methylene blue (MB) in visible light region. To better understand the mechanism responsible for the effect of fullerenes on the photocatalytic properties of TiO 2 , the electron only devices and photoelectrochemical cells based on fullerenes/TiO 2 are also fabricated and evaluated.

Synthesis of nano-TiO2/diatomite composite and its photocatalytic degradation of gaseous formaldehyde

Science.gov (United States)

Zhang, Guangxin; Sun, Zhiming; Duan, Yongwei; Ma, Ruixin; Zheng, Shuilin

2017-08-01

The TiO2/diatomite composite was synthesized through a mild hydrolysis of titanyl sulfate. The prepared composite was characterized by X-ray diffraction, N2 adsorption-desorption, scanning electron microscopy, transmission electron microscopy, X-ray photoelectron spectroscopy and UV-vis diffused reflectance spectroscopy. The results demonstrate that the anatase TiO2 nanopartilces anchored on the surface of diatomite with Ti-O-Si bonds between diatomite and TiO2. The photodegradation of gaseous formaldehyde under UV irradiation by the TiO2/diatomite composite was studied under various operating conditions, including relative humidity, illumination intensity and catalyst amount, which have significant influence on the degradation process. The TiO2/diatomite composite exhibited better photocatalytic activity than pure TiO2, which could be attributed to the favorable nanoparticles dispersibility and strong formaldehyde adsorption capacity. In addition, the composite exhibited outstanding reusability over five cycles. The TiO2/diatomite composite shows great promising application foreground in formaldehyde degradation.

Effects of nano TiN addition on the microstructure and mechanical properties of TiC based steel bonded carbides

Institute of Scientific and Technical Information of China (English)

WANG Zhi'an; DAI Haiyang; ZOU Yu

2008-01-01

TiC based steel bonded carbides with the addition of nano TiN were prepared by vicuum sintering techniques.The microstructure was investigated using scanning electron microscopy(SEM)and transmission electron microscopy (TEM),and the mechanical properties,such as bending strength,impact toughness,hardness,and density,were measured.The results indicate that the grain size becomes small and there is uniformity in the steel bonded carbide with nano addition;several smaller carbide particles are also found to be inlaid in the rim of the larger carbide grains and prevent the coalescence of TiC grains.The smaller and larger carbide grains joint firmly,and then the reduction of the average size of the grains leads to the increase in the mechanical properties of the steel bonded carbides with nano addition.But the mechanical properties do not increase monotonously with an increase in nano addition.When the nano TiN addition accounts for 6-8 wt.% of the amount of steel bonded carbides.the mechanical properties reach the maximum values and then decrease with further increase in nano TiN addition.

Controllable hydrothermal synthesis of rutile TiO{sub 2} hollow nanorod arrays on TiCl{sub 4} pretreated Ti foil for DSSC application

Energy Technology Data Exchange (ETDEWEB)

Xi, Min [Key Laboratory of Renewable Energy, Guangzhou Institute of Energy Conversion, Chinese Academy of Sciences, Guangzhou 510640 (China); Zhang, Yulan; Long, Lizhen [Key Laboratory of Renewable Energy, Guangzhou Institute of Energy Conversion, Chinese Academy of Sciences, Guangzhou 510640 (China); University of Chinese Academy of Sciences, Beijing 100049 (China); Li, Xinjun, E-mail: lixj@ms.giec.ac.cn [Key Laboratory of Renewable Energy, Guangzhou Institute of Energy Conversion, Chinese Academy of Sciences, Guangzhou 510640 (China)

2014-11-15

Rutile TiO{sub 2} nanorod arrays (TNRs) were achieved by hydrothermal process on TiCl{sub 4} pretreated Ti foil. Subsequently, TNRs were hydrothermally etched in HCl solution to form hollow TiO{sub 2} nanorod arrays (H-TNRs). The TiCl{sub 4} pretreatment plays key roles in enhancement of Ti foil corrosion resistance ability and crystal nucleation introduction for TNRs growth. TNRs with desired morphology can be obtained by controlling TiCl{sub 4} concentration and the amount of tetrabutyl titanate (TTB) accordingly. TNRs with the length of ∼1.5 μm and diameter of ∼200 nm, obtained on 0.15 M TiCl{sub 4} pretreated Ti foil with 0.6 mL TTB, exhibits relatively higher photocurrent. The increased pore volume of the H-TNRs has contributed to the increased surface area which is benefit for Dye-Sensitized Solar Cells (DSSC) application. And the 180 °C-H-TNRs photoanode obtained from the 0.15-TiCl{sub 4}-TNRs sample demonstrated 128.9% enhancement of photoelectric efficiency of DSSC compared to that of the original TNR photoanode. - Graphical abstract: Rutile hollow TiO{sub 2} nanorod array photoanode obtained from original TiO{sub 2} nanorod array photoanode by hydrothermal etching demonstrates enhanced photoelectric efficiency of DSSC. - Highlights: • TiO{sub 2} nanorods are prepared via hydrothermal process on TiCl{sub 4}-pretreated Ti foil. • Hollow TiO{sub 2} nanorods are obtained by hydrothermal etching of TiO{sub 2} nanorods. • TiCl{sub 4} pretreatment plays a key role in protecting Ti foil from chemical corrosion. • Hollow TiO{sub 2} nanorods photoanode shows enhanced photoelectric efficiency for DSSC.

A study on poly (N-vinyl-2-pyrrolidone covalently bonded NiTi surface for inhibiting protein adsorption

Directory of Open Access Journals (Sweden)

Hongyan Yu

2016-12-01

Full Text Available Near equiatomic NiTi alloys have been extensively applied as biomaterials owing to its unique shape memory effect, superelasticity and biocompatibility. It has been demonstrated that surfaces capable of preventing plasma protein adsorption could reduce the reactivity of biomaterials with human blood. This motivated a lot of researches on the surface modification of NiTi alloy. In the present work, following heat and alkaline treatment and silanization by trichlorovinylsilane (TCVS, coating of poly (N-vinyl-2-pyrrolidone (PVP was produced on the NiTi alloy by gamma ray induced chemical bonding. The structures and properties of modified NiTi were characterized and in vitro biocompatibility of plasma protein adsorption was investigated. The results indicated that heat treatment at 823 K for 1 h could result in the formation of a protective TiO2 layer with “Ni-free” zone on NiTi surface. It was found that PVP was covalently bonded on NiTi surface to create a hydrophilic layer for inhibiting protein adsorption on the surface. The present work offers a green approach to introduce a bioorganic surface on metal and other polymeric or inorganic substrates by gamma irradiation.

Characterization and Comparison of Photocatalytic Activity Silver Ion doped on TiO2(TiO2/Ag+) and Silver Ion doped on Black TiO2(Black TiO2/Ag+)

Science.gov (United States)

Kim, Jin Yi; Sim, Ho Hyung; Song, Sinae; Noh, Yeoung Ah; Lee, Hong Woon; Taik Kim, Hee

2018-03-01

Titanium dioxide (TiO2) is one of the representative ceramic materials containing photocatalyst, optic and antibacterial activity. The hydroxyl radical in TiO2 applies to the intensive oxidizing agent, hence TiO2 is suitable to use photocatalytic materials. Black TiO2was prepared through reduction of amorphous TiO2 conducting under H2 which leads to color changes. Its black color is proven that absorbs 100% light across the whole-visible light, drawing enhancement of photocatalytic property. In this study, we aimed to compare the photocatalytic activity of silver ion doped on TiO2(TiO2/Ag+) and silver ion doped on black TiO2(black TiO2/Ag+) under visible light range. TiO2/Ag+ was fabricated following steps. 1) TiO2 was synthesized by a sol-gel method from Titanium tetraisopropoxide (TTIP). 2) Then AgNO3 was added during an aging process step for silver ion doping on the surface of TiO2. Moreover, Black TiO2/Ag+ was obtained same as TiO2/Ag+ except for calcination under H2. The samples were characterized X-ray diffraction (XRD), UV-visible reflectance (UV-vis DRS), and Methylene Blue degradation test. XRD analysis confirmed morphology of TiO2. The band gap of black TiO2/Ag+ was confirmed (2.6 eV) through UV-vis DRS, which was lower than TiO2/Ag+ (2.9 eV). The photocatalytic effect was conducted by methylene blue degradation test. It demonstrated that black TiO2/Ag+ had a photocatalytic effect under UV light also visible light.

Self-assembled supramolecular system PDINH on TiO2 surface enhances hydrogen production.

Science.gov (United States)

Li, Xin; Lv, Xingshuai; Zhang, Qianqian; Huang, Baibiao; Wang, Peng; Qin, Xiaoyan; Zhang, Xiaoyang; Dai, Ying

2018-09-01

Constructing organic-inorganic hybrids is one of the hopeful strategies to improve photocatalyst performance. In this study, perylene-3,4,9,10-tetracarboxylic diimide (PDINH) and commercial TiO 2 P25 are chosen as raw materials to construct a PDINH/TiO 2 organic-inorganic hybrid, which has higher photocatalytic H 2 production activity and photocurrent intensity than pure PDINH and TiO 2 , respectively. The apparent quantum efficiency for H 2 production over 0.5%PDINH/TiO 2 reaches as high as 70.69% using irradiation at 365 nm. Moreover, XRD, DRS, HRTEM, FT-IR, and XPS are used to characterize the crystal structure, optical absorption, morphology, molecular structure, and chemical bonds, as well as the elemental and chemical states of PDINH/TiO 2 organic-inorganic hybrid. The interfaces between PDINH and TiO 2 , which largely determine photocatalytic performance, is also analyzed systematically. Furthermore, charge density difference (Δρ) is used to analyze the electron-ion interactions of PDINH and TiO 2 , and reveals that substantial charge transfer occurs from PDINH to TiO 2 . Copyright © 2018. Published by Elsevier Inc.

Optical properties of TiO2 nanotube arrays fabricated by the electrochemical anodization method

International Nuclear Information System (INIS)

Ly, Ngoc Tai; Nguyen, Van Chien; Dao, Thi Hoa; Hoang To, Le Hong; Pham, Duy Long; Do, Hung Manh; Vu, Dinh Lam; Le, Van Hong

2014-01-01

Perpendicularly self-aligned TiO 2 nanotube samples of size of 3 × 5 cm 2 were fabricated by the electrochemical anodization method using a solution containing NH 4 F. Influences of the technological conditions such as NH 4 F concentration and anodization voltage were studied. It was found that NH 4 F concentration in the solution and anodization voltage significantly affect the diameter and length of a TiO 2 nanotube. The diameter and the length of a TiO 2 nanotube were observed and estimated by using scanning electron microscopy. It has shown that the largest diameter and the longest length of about 80 nm and 20 μm, respectively, were obtained for the sample anodized in a solution containing 0.4% of NH 4 F, under a voltage of 48 V. Photoluminescence spectra excited by laser lights having wavelengths of 325 and 442 nm (having energies higher and lower than the band gap energy of TiO 2 ) was recorded at room temperature for the TiO 2 nanotube arrays. An abnormal luminescence result was observed. It is experimental evidence that the manufactured TiO 2 nanotube array is an expected material for hydrogen splitting from water by photochemical effect under sunlight as well as for the nano solar cells. (paper)

High charge carrier density at the NaTaO3/SrTiO3 hetero-interface

KAUST Repository

Nazir, Safdar

2011-08-05

The formation of a (quasi) two-dimensional electron gas between the band insulators NaTaO3 and SrTiO3 is studied by means of the full-potential linearized augmented plane-wave method of density functional theory. Optimization of the atomic positions points to only small changes in the chemical bonding at the interface. Both the p-type (NaO)−/(TiO2)0 and n-type (TaO2)+/(SrO)0 interfaces are found to be metallic with high charge carrier densities. The effects of O vacancies are discussed. Spin-polarized calculations point to the formation of isolated O 2pmagnetic moments, located in the metallic region of the p-type interface.

Synthesis, Characterization, and NIR Reflectance of Highly Dispersed NiTiO3 and NiTiO3/TiO2 Composite Pigments

Directory of Open Access Journals (Sweden)

Yuping Tong

2016-01-01

Full Text Available The highly dispersed nanostructured NiTiO3 pigments and NiTiO3/TiO2 composite pigments can be synthesized at relative low temperature. The activation energy of crystal growth of NiTiO3 during calcinations via salt-assistant combustion method is 9.35 kJ/mol. The UV-vis spectra results revealed that the absorbance decreased with the increasing of calcinations temperature due to small size effect of nanometer particles. The optical data of NiTiO3 nanocrystals were analyzed at the near-absorption edge. SEM showed that the obtained NiTiO3 nanocrystals and NiTiO3/TiO2 nanocomposite were composed of highly dispersed spherical-like and spherical particles with uniform size distribution, respectively. The chromatic properties and diffuse reflectance of samples were investigated. The obtained NiTiO3/TiO2 composite samples have higher NIR reflectance than NiTiO3 pigments.

Synthesis, Characterization, and Photocatalytic Activity of TiO2 Microspheres Functionalized with Porphyrin

Directory of Open Access Journals (Sweden)

Jin-Hua Cai

2012-01-01

Full Text Available In order to utilize visible light more efficiently in the photocatalytic reaction, TiO2 microspheres sensitized by 5-(4-allyloxyphenyl-10,15,20-tri(4-methylphenylporphyrin (APTMPP were prepared and characterized by X-ray diffraction (XRD, X-ray photoelectron spectroscopy (XPS, nitrogen physisorption, scanning electron microscopy (SEM, Fourier transform infrared spectroscopy (FT-IR and UV-vis diffuse reflectance spectroscopy, and so forth, The characterization results indicated that APTMPP-MPS-TiO2 was composed of the anatase crystal phase. The morphology of the composite materials was spheriform with size of 0.3–0.7 μm and the porphyrin was chemisorbed on the surface of TiO2 through a Si–O–Ti bond. The photooxidation of α-terpinene was employed as the model reaction to evaluate the photocatalytic activity of APTMPP-MPS-TiO2 microspheres under visible light. The results indicated that the photodegradation of α-terpinene was significantly enhanced in the presence of the APTMPP-MPS-TiO2 compared with the nonmodified TiO2 under visible light.

Single-layer graphene-TiO{sub 2} nanotubes array heterojunction for ultraviolet photodetector application

Energy Technology Data Exchange (ETDEWEB)

Zhang, Deng-Yue [School of Material Sciences and Engineering, Hefei University of Technology, Hefei, Anhui 230009 (China); Ge, Cai-Wang [School of Electronic Science and Applied Physics, Hefei University of Technology, Hefei, Anhui 230009 (China); Wang, Jiu-Zhen [School of Material Sciences and Engineering, Hefei University of Technology, Hefei, Anhui 230009 (China); Zhang, Teng-Fei [School of Electronic Science and Applied Physics, Hefei University of Technology, Hefei, Anhui 230009 (China); Wu, Yu-Cheng, E-mail: ycwu@hfut.edu.cn [School of Material Sciences and Engineering, Hefei University of Technology, Hefei, Anhui 230009 (China); Liang, Feng-Xia, E-mail: fxliang@hfut.edu.cn [School of Material Sciences and Engineering, Hefei University of Technology, Hefei, Anhui 230009 (China)

2016-11-30

Highlights: • Heterostructures comprised of a single-layer graphene and TiO{sub 2} nanotube arrays were constructed for ultraviolet detection. • The electrical properties of the fabricated heterostructures were dependent on the annealing atmospheres. • The effect of anodic TiO{sub 2} nanotube length on the performance of the photodetector were investigated. - Abstract: In this work, we reported on the fabrication of a single-layer graphene (SLG)-TiO{sub 2} nanotube arrays (NTs) heterostructures ultraviolet photodetector (UVPD) by transferring chemical vapor deposition derived MLG on the surface of anodic TiO{sub 2}NTs array. Through varying the annealing atmosphere and anodization time in the TiO{sub 2} synthesis procedure, the electronic and optoelectronic properties of the as-fabricated Schottky junction UVPD were studied. It was revealed that the anodic TiO{sub 2}NTs annealed in air showed a better rectifying behavior and was highly sensitive to UV light irradiation. Further investigation found that the device performance of the UVPD can be readily modulated by the anodization time, and the anodic TiO{sub 2}NTs with a medium tube length of 9.6 μm exhibits the highest device performance. These results demonstrated that the present SLG-TiO{sub 2}NTs array hetero-junction UVPD will be highly promising for fabricating high-performance optoelectronic device and system in the future.

Synthesis of highly ordered TiO2 nanotube in malonic acid solution by anodization.

Science.gov (United States)

Ryu, Won Hee; Park, Chan Jin; Kwon, Hyuk Sang

2008-10-01

We synthesized TiO2 nanotube array by anodizing in a solution of malonic acid (HOOCCH2COOH) and NH4F, and analyzed the morphology of the nanotube using scanning electron microscopy (SEM). The morphology of TiO2 nanotube was largely affected by anodizing time, anodizing voltage, and malonic acid concentration. With increasing the anodizing voltage from 5 V to 20 V, the diameter of TiO2 nanotube was increased from about 20 nm to 110 nm and its length from about 10 nm to 700 nm. In addition, the length of TiO2 nanotube was increased with increasing anodizing time up to 6 h at 20 V. We obtained the longest and the most highly ordered nanotube structure when anodizing Ti in a solution of 0.5 wt% NH4F and 1 M malonic acid at 20 V for 6 h.

Direct Visualization of 2-Butanol Adsorption and Dissociation on TiO2(110)

International Nuclear Information System (INIS)

Zhang, Zhenrong; Bondarchuk, Olexsandr; Kay, Bruce D.; White, J. M.; Dohnalek, Zdenek

2007-01-01

Atomically resolved scanning tunneling microscopy (STM) images of identical regions of a TiO2(110) surface were gathered before and after controlled doses of 2-butanol (CH3CH2CH(OH)CH3) at ambient temperature (∼300 K). When dosing is initiated, 2-butanol preferentially adsorbs at bridge-bonded oxygen vacancy (BBOv) sites and dissociates via O-H, not C-O, bond scission to form paired 2-butoxy and hydroxyl species evidenced by two local maxima in STM line profiles. The measured separation is 0.4 nm, slightly larger than the measured separation (0.3 nm) between neighboring bridge-bonded oxygen anions in the surface unit cell of TiO2(110). As the dose increases, but before all the BBOv are occupied, there is direct STM evidence of hydroxyl proton hopping to an adjacent oxygen anion row. This process is facilitated by species bound to 5-coordinate Ti4+ rows, presumably undissociated 2-butanol, that hop slowly compared the STM imaging time scale. The backbones of these mobile species are centered over the Ti4+ rows with preference for lying parallel to these rows. On the other hand, the carbon backbones of the 2-butoxy species that fill BBOv's are centered over the O2- rows and prefer an orientation perpendicular to these rows. As the oxygen vacancy concentration increases from 0.4 to 11% and 2-butanol is dosed the ratio of mobile species to 2-butoxy species decreases for doses that do not fill all the BBOv

The metallic interface between the two band insulators LaGaO3 and SrTiO3

KAUST Repository

Nazir, Safdar; Schwingenschlö gl, Udo; Singh, Nirpendra

2011-01-01

The formation of metallic interface states between the two band insulators LaGaO3 and SrTiO3 is studied by the full-potential linearized augmented plane-wave method based on density functional theory.Structural optimization of the atomic positions points to only small changes of the chemical bonding at the interface. The n-type (LaO/TiO2) and p-type (GaO2/SrO) interfaces turn out to be metallic. Reduction of the O content increases the conductivity of the n-type interface, while the p-type interface can be turned gradually from a hole doped into an electron doped state.

The metallic interface between the two band insulators LaGaO3 and SrTiO3

KAUST Repository

Nazir, Safdar

2011-06-28

The formation of metallic interface states between the two band insulators LaGaO3 and SrTiO3 is studied by the full-potential linearized augmented plane-wave method based on density functional theory.Structural optimization of the atomic positions points to only small changes of the chemical bonding at the interface. The n-type (LaO/TiO2) and p-type (GaO2/SrO) interfaces turn out to be metallic. Reduction of the O content increases the conductivity of the n-type interface, while the p-type interface can be turned gradually from a hole doped into an electron doped state.

Highly efficient removal of chlorotetracycline from aqueous solution using graphene oxide/TiO2 composite: Properties and mechanism

Science.gov (United States)

Li, Zhaoqian; Qi, Mengyu; Tu, Chunyan; Wang, Weiping; Chen, Jianrong; Wang, Ai-Jun

2017-12-01

The extensive usage of chlorotetracycline (CTC) has caused the persistence of antibiotic residues in aquatic environments, resulting in serious threat to human health and ecosystems. In this study, graphene oxide/titanium dioxide (GO/TiO2) nanocomposite was successfully synthesized via in situ hydrolysis of tetra-n-butyl titanate (Ti(BuO)4) to TiO2 particles on GO sheets and used as adsorbent for efficient adsorptive removal of CTC from aqueous solution. The prepared GO/TiO2 was characterized by transmission electron microscopy (TEM), X-ray diffraction (XRD), Fourier transformed infrared (FT-IR), Raman spectroscopy and X-ray photoelectron (XPS). Adsorption kinetics, isotherms and thermodynamics were systematically investigated to evaluate the adsorption properties of GO/TiO2. Adsorption mechanism was further analyzed by FT-IR, UV-vis and XPS. The results indicated that adsorption kinetics closely followed the pseudo-second order model; the maximum adsorption capacity determined by Langmuir model was 261.10 mg g-1 at 298 K and the thermodynamic studies revealed that the adsorption of CTC onto the GO/TiO2 was a spontaneous and endothermic process. Moreover, the interactions between CTC and GO/TiO2 were presumed to be ligand exchange between CTC and TiO2, while the π-π electron donor-acceptor interaction, hydrogen bond and cation-π bonding were constructed between CTC and GO. Finally, the prepared GO/TiO2 was successfully applied for the efficient removal of CTC from Wu River water.

Hybrid HF-DFT comparative study of SrZrO{sub 3} and SrTiO{sub 3}(001) surface properties

Energy Technology Data Exchange (ETDEWEB)

Evarestov, R.A.; Bandura, A.V.; Alexandrov, V.E. [Department of Quantum Chemistry, St. Petersburg State University, 26 Universitetskii Prospekt, Stary Petergof, 198504 St. Petersburg (Russian Federation)

2006-10-15

Hybrid HF-DFT LCAO simulations of SrZrO{sub 3} and SrTiO{sub 3}(001) surface properties are performed in a single-slab model framework. The SrZrO{sub 3}(001) surface was studied by an ab initio method for the first time. Three slab models with different surface terminations including up to 8 atomic planes were used for calculation of the various surface characteristics (surface energies, atomic charges, density of electronic states). The dependence of the results on the chosen model and on the kind of d-element is analyzed. The dissimilarity in the surface oxygen atom contributions to the total density of states of two crystals is attributed to the more ionic nature of Zr-O bonds compared to Ti-O bonds. It is found that in the case of SrZrO{sub 3} the electronic density is biased towards the SrO-terminated surface and this surface should be more basic in nature than the SrO surface of SrTiO{sub 3} crystal. (copyright 2006 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

Ab Initio Study of the Atomic Level Structure of the Rutile TiO2(110)-Titanium Nitride (TiN) Interface.

Science.gov (United States)

Gutiérrez Moreno, José Julio; Nolan, Michael

2017-11-01

Titanium nitride (TiN) is widely used in industry as a protective coating due to its hardness and resistance to corrosion and can spontaneously form a thin oxide layer when it is exposed to air, which could modify the properties of the coating. With limited understanding of the TiO 2 -TiN interfacial system at present, this work aims to describe the structural and electronic properties of oxidized TiN based on a density functional theory (DFT) study of the rutile TiO 2 (110)-TiN(100) interface model system, also including Hubbard +U correction on Ti 3d states. The small lattice mismatch gives a good stability to the TiO 2 -TiN interface after depositing the oxide onto TiN through the formation of interfacial Ti-O bonds. Our DFT+U study shows the presence of Ti 3+ cations in the TiO 2 region, which are preferentially located next to the interface region as well as the rotation of the rutile TiO 2 octahedra in the interface structure. The DFT+U TiO 2 electronic density of states (EDOS) shows localized Ti 3+ defect states forming in the midgap between the top edge of the valence and the bottom of the conduction band. We increase the complexity of our models by the introduction of nonstoichiometric compositions. Although the vacancy formation energies for Ti in TiN (E vac (Ti) ≥ 4.03 eV) or O in the oxide (E vac (O) ≥ 3.40 eV) are quite high relative to perfect TiO 2 -TiN, defects are known to form during the oxide growth and can therefore be present after TiO 2 formation. Our results show that a structure with exchanged O and N can lie 0.82 eV higher in energy than the perfect system, suggesting the stability of structures with interdiffused O and N anions at ambient conditions. The presence of N in TiO 2 introduces N 2p states localized between the top edge of the O 2p valence states and the midgap Ti 3+ 3d states, thus reducing the band gap in the TiO 2 region for the exchanged O/N interface EDOS. The outcomes of these simulations give us a most comprehensive

Stepwise Ti-Cl, Ti-CH3, and Ti-C6H5 bond dissociation enthalpies in bis(pentamethylcyclopentadienyl)titanium complexes

NARCIS (Netherlands)

Dias, Alberto R.; Salema, Margarida S.; Martinho Simões, Jose A.; Pattiasina, Johannes W.; Teuben, Jan H.

1988-01-01

Reaction-solution calorimetric studies involving the complexes Ti[η5-C5(CH3)5]2(CH3)2, Ti[η5-C5(CH3)5]2(CH3), Ti[η5-C5(CH3)5]2(C6H5), Ti[η5-C5(CH3)5]2Cl2, and Ti[η5-C5(CH3)5]2Cl, have enabled derivation of titanium-carbon and titanium-chlorine stepwise bond dissociation enthalpies in these species.

Simulation of iron impurity in BaTiO{sub 3} crystals

Energy Technology Data Exchange (ETDEWEB)

Stashans, Arvids, E-mail: arvids@utpl.edu.e [Grupo de Fisicoquimica de Materiales, Instituto de Quimica Aplicada, Universidad Tecnica Particular de Loja, Apartado 11-01-608, Loja (Ecuador); Castillo, Darwin [Grupo de Fisicoquimica de Materiales, Instituto de Quimica Aplicada, Universidad Tecnica Particular de Loja, Apartado 11-01-608, Loja (Ecuador); Escuela de Electronica y Telecomunicaciones, Universidad Tecnica Particular de Loja, Apartado 11-01-608, Loja (Ecuador)

2009-05-01

Iron-doped barium titanate (BaTiO{sub 3}) has been simulated taking into account cubic and tetragonal crystallographic lattices of the crystal. A quantum-chemical method based on the Hartree-Fock formalism has been used throughout the study. The calculated equilibrium structures of Fe-doped crystals reveal the defect-inward displacements of the Ti and O atoms whereas the shifts for the Ba atoms are encountered to be away with respect to the Fe impurity. According to the analysis of electron density population and electron band structure it is found that some unusual chemical bonding might take place between the Fe atom and its six adjacent O atoms. The role of Fe impurity in the ferroelectric polarization of the tetragonal BaTiO{sub 3} crystal has been discussed too.

The extended variant of the bond valence-bond length correlation curve for boron(III)-oxygen bonds

International Nuclear Information System (INIS)

Sidey, Vasyl

2015-01-01

The extended variant of the bond valence (s)-bond length (r) correlation curve for boron(III)-oxygen bonds has been closely approximated using the three-parameter function s = [k/(r - l)] - m, where s is measured in valence units (vu), r is measured in Aa, k = 0.53 Aa.vu, l = 0.975(1) Aa and m = 0.32 vu. The function s = exp[(r 0 - r)/b] traditionally used in the modern bond valence model requires the separate set of the bond valence parameters (r 0 = 1.362 Aa; b = 0.23 Aa) in order to approximate the above s-r curve for the bonds shorter than ∝1.3 Aa.

Flow-Regulated Growth of Titanium Dioxide (TiO2 ) Nanotubes in Microfluidics.

Science.gov (United States)

Fan, Rong; Chen, Xinye; Wang, Zihao; Custer, David; Wan, Jiandi

2017-08-01

Electrochemical anodization of titanium (Ti) in a static, bulk condition is used widely to fabricate self-organized TiO 2 nanotube arrays. Such bulk approaches, however, require extended anodization times to obtain long TiO 2 nanotubes and produce only vertically aligned nanotubes. To date, it remains challenging to develop effective strategies to grow long TiO 2 nanotubes in a short period of time, and to control the nanotube orientation. Here, it is shown that the anodic growth of TiO 2 nanotubes is significantly enhanced (≈16-20 times faster) under flow conditions in microfluidics. Flow not only controls the diameter, length, and crystal orientations of TiO 2 nanotubes, but also regulates the spatial distribution of nanotubes inside microfluidic devices. Strikingly, when a Ti thin film is deposited on silicon substrates and anodized in microfluidics, both vertically and horizontally aligned (relative to the bottom substrate) TiO 2 nanotubes can be produced. The results demonstrate previously unidentified roles of flow in the regulation of growth of TiO 2 nanotubes, and provide powerful approaches to effectively grow long, oriented TiO 2 nanotubes, and construct hierarchical TiO 2 nanotube arrays on silicon-based materials. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Development of bonding techniques for cryogenic components (2). HIP bonding between Cu Alloys and Ti, cryogenic stainless steels

Energy Technology Data Exchange (ETDEWEB)

Saito, Shigeru; Ouchi, Nobuo [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment; Fukaya, Kiyoshi [Nihon Advanced Technology Ltd., Tokai, Ibaraki (Japan); Ishiyama, Shintaro [Japan Atomic Energy Research Inst., Oarai, Ibaraki (Japan). Oarai Research Establishment; Tsuchiya, Yoshinori; Nakajima, Hideo [Japan Atomic Energy Research Inst., Naka, Ibaraki (Japan). Naka Fusion Research Establishment

2003-03-01

Several joints between dissimilar materials are required in the superconducting (SC) magnet system of SC linear accelerator or fusion reactor, Pure titanium (Ti) is one of candidate materials for a jacket of SC coil of fusion reactor because Ti is non-magnetic material and has a feature that its thermal expansion is similar to SC material in addition to good corrosion resistance and workability. Also, Ti does not require strict control of environment during reaction heat treatment of SC material. Copper (Cu) or Cu-alloy is used in electrical joints and cryogenic stainless steel (SS) is used in cryogenic pipes. Therefore, it is necessary to develop new bonding techniques for joints between Ti, Cu, and SS because jacket, electrical joint and cryogenic pipe have to be bonded each other to cool SC coils. Japan Atomic Energy Research Institute (JAERI) has started to develop dissimilar material joints bonded by hot isostatic pressing (HIP), which can bring a high strength joint with good tolerance and can applied to a large or complex geometry device. HIP conditions for Cu-Ti, Cu alloy-Ti, Cu alloy-SS were investigated in this study and most stable HIP condition were evaluated by microscopic observation, tensile and bending tests at room temperature. (author)

High pressure synthesis of amorphous TiO{sub 2} nanotubes

Energy Technology Data Exchange (ETDEWEB)

Li, Quanjun; Liu, Ran; Wang, Tianyi; Xu, Ke; Dong, Qing; Liu, Bo; Liu, Bingbing, E-mail: liubb@jlu.edu.cn [State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012 (China); Liu, Jing [Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049 (China)

2015-09-15

Amorphous TiO{sub 2} nanotubes with diameters of 8-10 nm and length of several nanometers were synthesized by high pressure treatment of anatase TiO{sub 2} nanotubes. The structural phase transitions of anatase TiO{sub 2} nanotubes were investigated by using in-situ high-pressure synchrotron X-ray diffraction (XRD) method. The starting anatase structure is stable up to ∼20GPa, and transforms into a high-density amorphous (HDA) form at higher pressure. Pressure-modified high- to low-density transition was observed in the amorphous form upon decompression. The pressure-induced amorphization and polyamorphism are in good agreement with the previous results in ultrafine TiO{sub 2} nanoparticles and nanoribbons. The relationship between the LDA form and α-PbO{sub 2} phase was revealed by high-resolution transmission electron microscopy (HRTEM) study. In addition, the bulk modulus (B{sub 0} = 158 GPa) of the anatase TiO{sub 2} nanotubes is smaller than those of the corresponding bulks and nanoparticles (180-240 GPa). We suggest that the unique open-ended nanotube morphology and nanosize play important roles in the high pressure phase transition of TiO{sub 2} nanotubes.

Dynamic Hydrogen Production from Methanol/Water Photo-Splitting Using Core@Shell-Structured CuS@TiO2 Catalyst Wrapped by High Concentrated TiO2 Particles

Directory of Open Access Journals (Sweden)

Younghwan Im

2013-01-01

Full Text Available This study focused on the dynamic hydrogen production ability of a core@shell-structured CuS@TiO2 photocatalyst coated with a high concentration of TiO2 particles. The rectangular-shaped CuS particles, 100 nm in length and 60 nm in width, were surrounded by a high concentration of anatase TiO2 particles (>4~5 mol. The synthesized core@shell-structured CuS@TiO2 particles absorbed a long wavelength (a short band gap above 700 nm compared to that pure TiO2, which at approximately 300 nm, leading to easier electronic transitions, even at low energy. Hydrogen evolution from methanol/water photo-splitting over the core@shell-structured CuS@TiO2 photocatalyst increased approximately 10-fold compared to that over pure CuS. In particular, 1.9 mmol of hydrogen gas was produced after 10 hours when 0.5 g of 1CuS@4TiO2 was used at pH = 7. This level of production was increased to more than 4-fold at higher pH. Cyclic voltammetry and UV-visible absorption spectroscopy confirmed that the CuS in CuS@TiO2 strongly withdraws the excited electrons from the valence band in TiO2 because of the higher reduction potential than TiO2, resulting in a slower recombination rate between the electrons and holes and higher photoactivity.

Synthesis and photocatalytic activity of Ce-doped TiO2 and TiO2 nanotubes

International Nuclear Information System (INIS)

Arruda, L.B.; Pereira, E.A.; Paula, F.R.; Lisboa Filho, P.N.

2016-01-01

samples with pH 7, XRD measurements showed the coexistence of TiO2 and sodium titanate phase. By decreasing the pH during acid washing the sodium content was eliminated leaving only the main phase. This behavior was observed for samples containing Cerium concentrations up to 0.2%. The obtained nanotubes presented multiple walls, having dimensions of 5 nm of diameter and about 200 nm of length. Energy dispersive X-ray spectroscopy analyzes revealed that nanotubes are mainly composed of titanium and oxygen, with small amounts of sodium when pH is 7 and sodium no was observed for the sample obtained at pH 4. It shows that synthesis conditions are very important in order to obtain single-phase structures. In addition, TiO2 nanotubes showed good photocatalytic activity with degradation around 100 minutes.(author)

Synthesis and photocatalytic activity of Ce-doped TiO2 and TiO2 nanotubes

Energy Technology Data Exchange (ETDEWEB)

Arruda, L.B.; Pereira, E.A.; Paula, F.R.; Lisboa Filho, P.N. [Universidade Estadual Paulista Julio de Mesquita Filho (UNESP), SP (Brazil)

2016-07-01

samples with pH 7, XRD measurements showed the coexistence of TiO2 and sodium titanate phase. By decreasing the pH during acid washing the sodium content was eliminated leaving only the main phase. This behavior was observed for samples containing Cerium concentrations up to 0.2%. The obtained nanotubes presented multiple walls, having dimensions of 5 nm of diameter and about 200 nm of length. Energy dispersive X-ray spectroscopy analyzes revealed that nanotubes are mainly composed of titanium and oxygen, with small amounts of sodium when pH is 7 and sodium no was observed for the sample obtained at pH 4. It shows that synthesis conditions are very important in order to obtain single-phase structures. In addition, TiO2 nanotubes showed good photocatalytic activity with degradation around 100 minutes.(author)

Interface behaviour of Al{sub 2}O{sub 3}/Ti joints produced by liquid state bonding

Energy Technology Data Exchange (ETDEWEB)

Lemus R, J.; Guevara L, A. O.; Zarate M, J., E-mail: jlruiz@umich.mx [Universidad Michoacana de San Nicolas de Hidalgo, Instituto de Investigaciones Metalurgicas, Ciudad Universitaria, Edificio U, 58060 Morelia, Michoacan (Mexico)

2014-08-15

The main objective of this work was to determine various aspects during brazing of Al{sub 2}O{sub 3} samples to commercially titanium alloy grade 4 with biocompatibility properties, using a Au-foil as joining element. Al{sub 2}O{sub 3} ceramic was previously produced by sintering of powder cylindrical shape at 1550 grades C for 120 minutes. Previously to joining experiments, the surface of Al{sub 2}O{sub 3} samples were coating, by chemical vapor depositions (CVD) process, with a Mo layer of 2 and 4 μm thick and then stacked together with the Ti samples. Joining experiments were carried out on Al{sub 2}O{sub 3}-Mo/Au/Ti combinations at temperature of 1100 grades C using different holding times under vacuum atmosphere. The experimental results show a successful joining Mo-Al{sub 2}O{sub 3} to Ti. Analysis by scanning electron microscopy (Sem) revealed that joining of Al{sub 2}O{sub 3} to metal occurred by the formation of a homogeneous diffusion zone with no interfacial cracking or porosity at the interface. Results by electron probe micro analysis (EPMA) of Al{sub 2}O{sub 3}-Mo/Au/Ti combinations revealed that Mo traveled inside the joining elements and remained as solid solutions, however during cooling process Mo had a tendency to stay as a precipitate phase and atomic distributions of elements show a concentration line of Mo inside the joining element Au. On the other hand, well interaction of Ti with Au form different phases; like Ti{sub 3}Au and Ti Au. (author)

Electrochemical properties of TiO2 encapsulated ZnO nanorod aggregates dye sensitized solar cells

International Nuclear Information System (INIS)

Justin Raj, C.; Karthick, S.N.; Dennyson Savariraj, A.; Hemalatha, K.V.; Park, Song-Ki; Kim, Hee-Je; Prabakar, K.

2012-01-01

Highlights: ► ZnO nanorod aggregates were synthesized by simple co-precipitation technique. ► TiO 2 encapsulated ZnO nanorod aggregates photoanode was used for the DSSC. ► TiO 2 encapsulated ZnO nanorod aggregates shows an enhanced efficiency. ► The electron recombination and transport properties were studied using EIS method. - Abstract: Dye sensitized solar cells based on TiO 2 encapsulated ZnO nanorod (NR) aggregates were fabricated and electrochemical performance was analyzed using impedance spectroscopy as a function of forward bias voltage. Charge transfer properties such as electron life time (τ n ), electron diffusion coefficient (D n ) and electron diffusion length (L n ) were calculated in order to ensure the influence of TiO 2 layer over the ZnO NR aggregates. It is found that the short circuit current density (Jsc = 5.8 mA cm −2 ), open circuit potential (V oc = 0.743 V), fill factor (FF = 0.57) and conversion efficiency are significantly improved by the introduction of TiO 2 layer over ZnO photoanode. A power conversion efficiency of about 2.48% has been achieved for TiO 2 /ZnO cell, which is higher than that of bare ZnO NR aggregate based cells (1.73%). The formation of an inherent energy barrier between TiO 2 and ZnO films and the passivation of surface traps on the ZnO film caused by the introduction of TiO 2 layer increase the dye absorption and favor the electron transport which may be responsible for the enhanced performance of TiO 2 /ZnO cell.

Electronic structure of layered ferroelectric high-k titanate Pr2Ti2O7

Science.gov (United States)

Atuchin, V. V.; Gavrilova, T. A.; Grivel, J.-C.; Kesler, V. G.; Troitskaia, I. B.

2012-11-01

The spectroscopic parameters and electronic structure of binary titanate Pr2Ti2O7 have been studied by IR-, Raman and X-ray photoelectron spectroscopy (XPS) for the powder sample prepared by solid state synthesis. The spectral features of valence band and all constituent element core levels have been considered. The Auger parameters of titanium and oxygen in Pr2Ti2O7 have been determined as αTi=872.8 and αO=1042.3 eV. Variations of cation-anion bond ionicity have been discussed using binding energy differences ΔTi=(BE O 1s-BE Ti 2p3/2)=71.6 eV and ΔPr=BE(Pr 3d5/2)-BE(O 1s)=403.8 eV as key parameters in comparison with those of other titanium- and praseodymium-bearing oxides.

Synthesis of carbon nanotube-TiO2 nanotubular material for reversible hydrogen storage

International Nuclear Information System (INIS)

Mishra, Amrita; Banerjee, Subarna; Mohapatra, Susanta K; Graeve, Olivia A; Misra, Mano

2008-01-01

A material consisting of multi-walled carbon nanotubes (MWCNTs) and larger titania (TiO 2 ) nanotube arrays has been produced and found to be efficient for reversible hydrogen (H 2 ) storage. The TiO 2 nanotube arrays (diameter ∼60 nm and length ∼2-3 μm) are grown on a Ti substrate, and MWCNTs a few μm in length and ∼30-60 nm in diameter are grown inside these TiO 2 nanotubes using chemical vapor deposition with cobalt as a catalyst. The resulting material has been used in H 2 storage experiments based on a volumetric method using the pressure, composition, and temperature relationship of the storage media. This material can store up to 2.5 wt% of H 2 at 77 K under 25 bar with more than 90% reversibility.

Synthesis of carbon nanotube-TiO(2) nanotubular material for reversible hydrogen storage.

Science.gov (United States)

Mishra, Amrita; Banerjee, Subarna; Mohapatra, Susanta K; Graeve, Olivia A; Misra, Mano

2008-11-05

A material consisting of multi-walled carbon nanotubes (MWCNTs) and larger titania (TiO(2)) nanotube arrays has been produced and found to be efficient for reversible hydrogen (H(2)) storage. The TiO(2) nanotube arrays (diameter ∼60 nm and length ∼2-3 µm) are grown on a Ti substrate, and MWCNTs a few µm in length and ∼30-60 nm in diameter are grown inside these TiO(2) nanotubes using chemical vapor deposition with cobalt as a catalyst. The resulting material has been used in H(2) storage experiments based on a volumetric method using the pressure, composition, and temperature relationship of the storage media. This material can store up to 2.5 wt% of H(2) at 77 K under 25 bar with more than 90% reversibility.

Y-doping TiO2 nanorod arrays for efficient perovskite solar cells

Science.gov (United States)

Deng, Xinlian; Wang, Yanqing; Cui, Zhendong; Li, Long; Shi, Chengwu

2018-05-01

To improve the electron transportation in TiO2 nanorod arrays and charge separation in the interface of TiO2/perovskite, Y-doping TiO2 nanorod arrays with the length of 200 nm, diameter of 11 nm and areal density of 1050 μm-2 were successfully prepared by the hydrothermal method and the influence of Y/Ti molar ratios of 0%, 3%, 5% in the hydrothermal grown solutions on the growth of TiO2 nanorod arrays was investigated. The results revealed that the appropriate Y/Ti molar ratios can increase the areal density of the corresponding TiO2 nanorod arrays and improve the charge separation in the interface of the TiO2/perovskite. The Y-doping TiO2 nanorod array perovskite solar cells with the Y/Ti molar ratio of 3% exhibited a photoelectric conversion efficiency (PCE) of 18.11% along with an open-circuit voltage (Voc) of 1.06 V, short-circuit photocurrent density (Jsc) of 22.50 mA cm-2 and fill factor (FF) of 76.16%, while the un-doping TiO2 nanorod array perovskite solar cells gave a PCE of 16.42% along with Voc of 1.04 V, Jsc of 21.66 mA cm-2 and FF of 72.97%.

Defect assisted coupling of a MoS2/TiO2 interface and tuning of its electronic structure.

Science.gov (United States)

Chen, Guifeng; Song, Xiaolin; Guan, Lixiu; Chai, Jianwei; Zhang, Hui; Wang, Shijie; Pan, Jisheng; Tao, Junguang

2016-09-02

Although MoS2 based heterostructures have drawn increased attention, the van der Waals forces within MoS2 layers make it difficult for the layers to form strong chemical coupled interfaces with other materials. In this paper, we demonstrate the successful strong chemical attachment of MoS2 on TiO2 nanobelts after appropriate surface modifications. The etch-created dangling bonds on TiO2 surfaces facilitate the formation of a steady chemically bonded MoS2/TiO2 interface. With the aid of high resolution transmission electron microscope measurements, the in-plane structure registry of MoS2/TiO2 is unveiled at the atomic scale, which shows that MoS2[1-10] grows along the direction of TiO2[001] and MoS2[110] parallel to TiO2[100] with every six units of MoS2 superimposed on five units of TiO2. Electronically, type II band alignments are realized for all surface treatments. Moreover, the band offsets are delicately correlated to the surface states, which plays a significant role in their photocatalytic performance.

HVOF-Sprayed Nano TiO2-HA Coatings Exhibiting Enhanced Biocompatibility

Science.gov (United States)

Lima, R. S.; Dimitrievska, S.; Bureau, M. N.; Marple, B. R.; Petit, A.; Mwale, F.; Antoniou, J.

2010-01-01

Biomedical thermal spray coatings produced via high-velocity oxy-fuel (HVOF) from nanostructured titania (n-TiO2) and 10 wt.% hydroxyapatite (HA) (n-TiO2-10wt.%HA) powders have been engineered as possible future alternatives to HA coatings deposited via air plasma spray (APS). This approach was chosen due to (i) the stability of TiO2 in the human body (i.e., no dissolution) and (ii) bond strength values on Ti-6Al-4V substrates more than two times higher than those of APS HA coatings. To explore the bioperformance of these novel materials and coatings, human mesenchymal stem cells (hMSCs) were cultured from 1 to 21 days on the surface of HVOF-sprayed n-TiO2 and n-TiO2-10 wt.%HA coatings. APS HA coatings and uncoated Ti-6Al-4V substrates were employed as controls. The profiles of the hMSCs were evaluated for (i) cellular proliferation, (ii) biochemical analysis of alkaline phosphatase (ALP) activity, (iii) cytoskeleton organization (fluorescent/confocal microscopy), and (iv) cell/substrate interaction via scanning electron microscopy (SEM). The biochemical analysis indicated that the hMSCs cultured on n-TiO2-10 wt.%HA coatings exhibited superior levels of bioactivity than hMSCs cultured on APS HA and pure n-TiO2 coatings. The cytoskeleton organization demonstrated a higher degree of cellular proliferation on the HVOF-sprayed n-TiO2-10wt.%HA coatings when compared to the control coatings. These results are considered promising for engineering improved performance in the next generation of thermally sprayed biomedical coatings.

Preparation of Oleyl Phosphate-Modified TiO2/Poly(methyl methacrylate Hybrid Thin Films for Investigation of Their Optical Properties

Directory of Open Access Journals (Sweden)

Masato Fujita

2015-01-01

Full Text Available TiO2 nanoparticles (NPs modified with oleyl phosphate were synthesized through stable Ti–O–P bonds and were utilized to prepare poly(methyl methacrylate- (PMMA- based hybrid thin films via the ex situ route for investigation of their optical properties. After surface modification of TiO2 NPs with oleyl phosphate, IR and 13C CP/MAS NMR spectroscopy showed the presence of oleyl groups. The solid-state 31P MAS NMR spectrum of the product revealed that the signal due to oleyl phosphate (OP shifted upon reaction, indicating formation of covalent Ti–O–P bonds. The modified TiO2 NPs could be homogeneously dispersed in toluene, and the median size was 16.1 nm, which is likely to be sufficient to suppress Rayleigh scattering effectively. The TEM images of TiO2/PMMA hybrid thin films also showed a homogeneous dispersion of TiO2 NPs, and they exhibited excellent optical transparency even though the TiO2 content was 20 vol%. The refractive indices of the OP-modified TiO2/PMMA hybrid thin films changed higher with increases in TiO2 volume fraction, and the hybrid thin film with 20 vol% of TiO2 showed the highest refractive index (n = 1.86.

Radiation Tolerance of A2Ti2O7 Materials - A Question of Bonding?

International Nuclear Information System (INIS)

Whittle, Karl R.; Lumpkin, Gregory R.; Smith, Katherine L.; Blackford, Mark G.; Harvey, Elizabeth J.; Zaluzec, Nestor J.

2007-01-01

The resistance of Ln 2 Ti 2 O 7 (Ln = lanthanide) compounds to radiation damage is an important topic in the understanding and development of new materials by which radioactive nuclear waste can safely be immobilised. A model has been developed, from previously published density functional theory and molecular orbital theory simulations of the band structure for Ln 2 Ti 2 O 7 materials. This model provides a chemical interpretation of radiation stability. (authors)

The Effects of Anchor Groups on (1) TiO2-Catalyzed Photooxidation and (2) Linker-Assisted Assembly on TiO2

Science.gov (United States)

Anderson, Ian Mark

Quantum dot-sensitized solar cells (QDSSCs) are a popular target for research due to their potential for highly efficient, easily tuned absorption. Typically, light is absorbed by quantum dots attached to a semiconductor substrate, such as TiO2, via bifunctional linker molecules. This research aims to create a patterned monolayer of linker molecules on a TiO2 film, which would in turn allow the attachment of a patterned layer of quantum dots. One method for the creation of a patterned monolayer is the functionalization of a TiO2 film with a linker molecule, followed by illumination with a laser at 355 nm. This initiates a TiO 2-catalyzed oxidation reaction, causing loss of surface coverage. A second linker molecule can then be adsorbed onto the TiO2 surface in the illuminated area. Towards that end, the behaviors of carboxylic and phosphonic acids adsorbed on TiO2 have been studied. TiO2 films were functionalized by immersion in solutions a single adsorbate and surface coverage was determined by IR spectroscopy. It is shown that phosphonic acids attain higher surface coverage than carboxylic acids, and will displace them from TiO2 when in a polar solvent. Alkyl chain lengths, which can influence stabilities of monolayers, are shown not to have an effect on this relationship. Equilibrium binding data for the adsorption of n-hexadecanoic acid to TiO2 from a THF solution are presented. It is shown that solvent polarity can affect monolayer stability; carboxylates and phosphonates undergo more desorption into polar solvents than nonpolar. Through illumination, it was possible to remove nearly all adsorbed linkers from TiO2. However, the illuminated areas were found not to be receptive to attachment by a second adsorbate. A possible reason for this behavior is presented. I also report on the synthesis and characterization of a straight-chain, thiol-terminated phosphonic acid. Initial experiments involving monolayer formation and quantum dot attachment are presented

Schottky barrier and band edge engineering via the interfacial structure and strain for the Pt/TiO2 heterostructure.

Science.gov (United States)

Ma, Xiangchao; Wu, Xin; Wang, Yucheng; Dai, Ying

2017-07-19

Charge transfer across the Pt/TiO 2 interface, which is mainly determined by the interface Schottky barrier height (SBH), is an important process in the (photo)catalytic and electronic applications of the Pt/TiO 2 composite. Therefore, systematic investigation of the factors that affect the interface SBH is indispensable for understanding and optimizing its performance. In this work, a systematic study of the effects of the interfacial structure and strain on the SBH of the Pt/TiO 2 (001) interface has been carried out based on the first-principles calculations. The results of interface adhesion energy show that two different interfacial structures for the Pt/TiO 2 (001) heterointerface may exist experimentally, namely, O-Pt bonding and Ti-Pt bonding. Moreover, the interfacial structures result in not only different values for the SBH, but also different dependences of the SBH on strain. Detailed investigations show that these versatile modulations of the SBH with the structure and strain are mainly attributed to the strong dependence of the band edges of TiO 2 and the interfacial potential alignments on the strain and structure, suggesting that these results are general and may be applicable to other metal/TiO 2 heterostructures.

Synthesis of Various Metal/TiO2 Core/shell Nanorod Arrays

Science.gov (United States)

Zhu, Wei; Wang, Guan-zhong; Hong, Xun; Shen, Xiao-shuang

2011-02-01

We present a general approach to fabricate metal/TiO2 core/shell nanorod structures by two-step electrodeposition. Firstly, TiO2 nanotubes with uniform wall thickness are prepared in anodic aluminum oxide (AAO) membranes by electrodeposition. The wall thickness of the nanotubes could be easily controlled by modulating the deposition time, and their outer diameter and length are only limited by the channel diameter and the thickness of the AAO membranes, respectively. The nanotubes' tops prepared by this method are open, while the bottoms are connected directly with the Au film at the back of the AAO membranes. Secondly, Pd, Cu, and Fe elements are filled into the TiO2 nanotubes to form core/shell structures. The core/shell nanorods prepared by this two-step process are high density and free-standing, and their length is dependent on the deposition time.

Structural and electrochemical studies of TiO2 complexes with (4,4'-((1E,1'E)-(2,5-bis(octyloxy)-1,4-phenylene)bis(ethene-2,1-diyl))bis-(E)-N-(2,5-bis(octyloxy)benzylidene)) imine derivative bases towards organic devices.

Science.gov (United States)

Rozycka, Anna; Iwan, Agnieszka; Bogdanowicz, Krzysztof Artur; Filapek, Michal; Górska, Natalia; Hreniak, Agnieszka; Marzec, Monika

2018-06-12

Three (4,4'-((1E,1'E)-(2,5-bis(octyloxy)-1,4-phenylene)bis(ethene-2,1-diyl))bis-(E)-N-(2,5-bis(octyloxy)benzylidene)) imine derivatives were synthesized via a condensation reaction with p-toluenesulfonic acid as a catalyst. The effects of the end groups and vinylene (-HC[double bond, length as m-dash]CH-) moieties on the structural, thermal, optical, electrochemical and photovoltaic properties of imines were investigated to check the influence of TiO2 on the imine properties. The thermal behavior of imines and their complexes with TiO2 was widely investigated using FT-IR, XRD, DSC and POM methods in order to determine the order type in the imine structure. All imines present the highest occupied molecular orbital (HOMO) levels of about -5.39 eV (SAI1 and SAI2) and -5.27 eV (SAI3) and the lowest unoccupied molecular orbital (LUMO) levels at about -3.17 eV. The difference of the end groups in the imines in each case did not affect redox properties. Generally, both oxidation and reduction are easier after TiO2 addition and it also changes the HOMO-LUMO levels of imines. Moreover, changes in the characteristic bands for imines in the region 1500-1700 cm-1 observed as a drastic decrease of intensity or even disappearance of bands in the imine : TiO2 mixture suggest the formation of a complex (C[double bond, length as m-dash]N)-TiO2. Organic devices with the configuration of ITO/TiO2/SAIx (or SAIx : TiO2)/Au were fabricated and investigated in the presence and absence of visible light irradiation with an intensity of 93 mW cm-2. In all imines and complexes with TiO2, the generation of the photocurrent indicates their use as photodiodes and the best result was observed for SAI3 : TiO2 complexes.

Structure characterization of Ni/NiO and Ti/TiO2 interfaces

International Nuclear Information System (INIS)

Lamine, Brahim

1983-01-01

This research thesis reports the structure characterization of Ni-NiO and Ti-TiO 2 interfaces through an in-situ investigation of thin blade oxidation, of oxide germination and growth, and through a determination of mutual metal/oxide orientation relationships. Thin films of TiO 2 have also been characterized and the study of the influence of vacuum annealing on TiO 2 layer structure and morphology has been attempted. The examination of metal-oxide interface reveals a duplex structure of NiO and TiO 2 layers, and a preferential grain boundary oxidation of the underlying metal [fr

Probing properties of the interfacial perimeter sites in TiO x /Au/SiO 2 with 2-propanol decomposition

Energy Technology Data Exchange (ETDEWEB)

Wu, Yi Y.; Kung, Harold H. (NWU)

2017-11-01

The decomposition of 2-propanol was studied over SiO2, SiO2 with an overlayer of TiO2 (Ti/SiO2), Au/SiO2, and Au/SiO2 with an overlayer of TiO2 (Ti/[Au/SiO2]) at 170–190 °C. There was no reaction on SiO2. Propene was the only product on Ti/SiO2, and its rate of formation increased proportionally with the Ti content. Acetone was the major product (selectivity 65–99%) on all Au-containing catalysts. Its rate of formation also increased with Ti loading. In addition, small amounts of propene were also formed on Ti/[Au/SiO2] the rate of which increased with Ti loading. Characterization of the catalysts with N2 adsorption, STEM, DR-UV-vis spectroscopy, XPS, XANES and EXAFS suggested that the Ti formed an amorphous TiO2 overlayer on the catalyst. At high Ti loadings (4–5 wt.%), there were patches of thick porous TiO2 layer, and some microdomains of crystalline TiO2 could be detected. Au was present as 1–3 nm nanoparticles on all catalysts, before and after used in reaction. Only Lewis acid sites were detected based on results from pyridine adsorption, and their quantities increased with Ti loading. Based on the comparison of reaction rates, the dependence of the kinetics on 2-propanol partial pressure, the apparent activation energies, and the effect of co-feeding O2 among different catalysts, it was concluded that propene was formed on the TiO2 overlayer, acetone was formed primarily at the Au-TiO2 interfacial perimeter sites, and α-C-H bond breaking preceding acetone formation was more facile on Au at the interfacial site than other surface Au atoms. Implication of these results to the selective acetone formation in the oxidation of propane in the presence of a O2/H2 mixture was discussed.

Doping and bond length contributions to Mn K-edge shift in La1 ...

Indian Academy of Sciences (India)

... corresponds to the shift in the center of gravity of the unoccupied Mn 4-band contributing to the Mn K-absorption edge region. This correspondence is then used to separate the doping and size contributions to the edge shift due to variation in the number of electrons in valence band and Mn-O bond lengths, respectively, ...

Structural Modification of Sol-Gel Synthesized V2O5 and TiO2 Thin Films with/without Erbium Doping

Directory of Open Access Journals (Sweden)

Fatma Pınar Gökdemir

2014-01-01

Full Text Available Comparative work of with/without erbium- (Er- doped vanadium pentoxide (V2O5 and titanium dioxide (TiO2 thin films were carried out via sol-gel technique by dissolving erbium (III nitrate pentahydrate (Er(NO33·5H2O in vanadium (V oxoisopropoxide (OV[OCH(CH32]3 and titanium (IV isopropoxide (Ti[OCH(CH32]4. Effect of Er doping was traced by Fourier transform IR (FTIR, thermogravimetric/differential thermal (TG/DTA, and photoluminescence measurements. UV-Vis transmission/absorption measurement indicated a blue shift upon Er doping in V2O5 film due to the softening of V=O bond while appearance of typical absorption peaks in Er-doped TiO2 film. Granule size of the films increased (reduced upon Er substitution on host material compared to undoped V2O5 and TiO2 films, respectively.

Dielectric enhancement of BaTiO3/SrTiO3 superlattices with embedded Ni nanocrystals

International Nuclear Information System (INIS)

Xiong Zhengwei; Sun Weiguo; Wang Xuemin; Jiang Fan; Wu Weidong

2012-01-01

Highlights: ► The BaTiO 3 /SrTiO 3 superlattices with embedded Ni NCs were successfully fabricated by L-MBE. ► The influence with the various concentrations of Ni nanocrystals embedded in BaTiO 3 /SrTiO 3 superlattices was also discussed. ► The BaTiO 3 /SrTiO 3 superlattices with lower concentration of embedded Ni NCs had higher permittivity and dielectric loss compared with the pure BaTiO 3 /SrTiO 3 superlattices. ► The dielectric enhancement of BaTiO 3 /SrTiO 3 superlattices with embedded Ni NCs was proposed to explained by Drude quasi-free-electron theory. - Abstract: The self-organized Ni nanocrystals (NCs) were embedded in BaTiO 3 /SrTiO 3 superlattices using laser molecular beam epitaxy (L-MBE). The stress of the composite films was increased with the increasing concentration of embedded Ni NCs, as investigation in stress calculation. The influence with the various concentrations of Ni NCs embedded in BaTiO 3 /SrTiO 3 superlattices was also discussed. The internal stress of the films was too strong to epitaxial growth of BaTiO 3 /SrTiO 3 superlattices. Compared with the pure BaTiO 3 /SrTiO 3 superlattices, the BaTiO 3 /SrTiO 3 superlattices with lower concentration of embedded Ni NCs had higher permittivity and dielectric loss. Furthermore, the dielectric enhancement of BaTiO 3 /SrTiO 3 superlattices with embedded Ni NCs was proposed to explained by Drude quasi-free-electron theory.

Adhesion measurement of highly-ordered TiO2 nanotubes on Ti-6Al-4V alloy

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Masoud Sarraf

2017-12-01

Full Text Available Self-assembled nanotubular arrays on Ti alloys could be used for more effective implantable devices in various medical approaches. In the present work, the adhesion of TiO2 nanotubes (TiO2 NTs on Ti-6Al-4V (Ti64 was investigated by laser spallation and scratch test techniques. At first, electrochemical anodization was performed in an ammonium fluoride solution dissolved in a 90:10 ethane-1,2-diol (ethylene glycol and water solvent mixture. This process was performed at room temperature (23 °C at a steady potential of 60 V for 1 h. Next, the TiO2 nanotubes layer was heat-treated to improve the adhesion of the coating. The formation of selforganized TiO2 nanotubes as well as the microstructural evolution, are strongly dependent on the processing parameters and subsequent annealing. From microscopic analysis, highly oriented arrays of TiO2 nanotubes were grown by thermal treatment for 90 min at 500 °C. Further heat treatment above 500 °C led to the detachment of the nanotubes and the complete destruction of the nanotubes occurred at temperature above 700 °C. Scratch test analysis over a constant scratch length (1000 µm indicated that the failure point was shifted from 247.4 to 557.9 µm while the adhesion strength was increased from ∼862 to ∼1814 mN after annealing at 500 °C. The adhesion measurement determined by laser spallation technique provided an intrinsic adhesion strength of 51.4 MPa for the TiO2 nanotubes on the Ti64 substrate.

Direct Covalent Grafting of Phytate to Titanium Surfaces through Ti-O-P Bonding Shows Bone Stimulating Surface Properties and Decreased Bacterial Adhesion.

Science.gov (United States)

Córdoba, Alba; Hierro-Oliva, Margarita; Pacha-Olivenza, Miguel Ángel; Fernández-Calderón, María Coronada; Perelló, Joan; Isern, Bernat; González-Martín, María Luisa; Monjo, Marta; Ramis, Joana M

2016-05-11

Myo-inositol hexaphosphate, also called phytic acid or phytate (IP6), is a natural molecule abundant in vegetable seeds and legumes. Among other functions, IP6 inhibits bone resorption. It is adsorbed on the surface of hydroxyapatite, inhibiting its dissolution and decreasing the progressive loss of bone mass. We present here a method to directly functionalize Ti surfaces covalently with IP6, without using a cross-linker molecule, through the reaction of the phosphate groups of IP6 with the TiO2 layer of Ti substrates. The grafting reaction consisted of an immersion in an IP6 solution to allow the physisorption of the molecules onto the substrate, followed by a heating step to obtain its chemisorption, in an adaptation of the T-Bag method. The reaction was highly dependent on the IP6 solution pH, only achieving a covalent Ti-O-P bond at pH 0. We evaluated two acidic pretreatments of the Ti surface, to increase its hydroxylic content, HNO3 30% and HF 0.2%. The structure of the coated surfaces was characterized by X-ray photoelectron spectroscopy, time-of-flight secondary ion mass spectrometry, and ellipsometry. The stability of the IP6 coating after three months of storage and after sterilization with γ-irradiation was also determined. Then, we evaluated the biological effect of Ti-IP6 surfaces in vitro on MC3T3-E1 osteoblastic cells, showing an osteogenic effect. Finally, the effect of the surfaces on the adhesion and biofilm viability of oral microorganisms S. mutans and S. sanguinis was also studied, and we found that Ti-IP6 surfaces decreased the adhesion of S. sanguinis. A surface that actively improves osseointegration while decreasing the bacterial adhesion could be suitable for use in bone implants.

Enhancement of the photocatalytic activity of TiO2 nanoparticles by surface-capping DBS groups

International Nuclear Information System (INIS)

Wang Baiqi; Jing Liqiang; Qu Yichun; Li Shudan; Jiang Baojiang; Yang Libin; Xin Baifu; Fu Honggang

2006-01-01

TiO 2 nanoparticles capped with sodium dodecylbenzenesulfonate (DBS) are synthesized by a sol-hydrothermal process using tetrabutyl titanate and DBS as raw materials. The effects of surface-capping DBS on the surface photovoltage spectroscopy (SPS), photoluminescence (PL) and photocatalytic performance of TiO 2 nanoparticles are principally investigated together with their relationships. The results show that the surface of TiO 2 nanoparticles can be well capped by DBS groups while the pH value and added DBS amount are controlled at 5.0 and 2% of TiO 2 mass weight, respectively, and the linkage between DBS groups and TiO 2 surfaces is mainly by means of quasi-sulphonate bond. The intensities of SPS and PL spectra of TiO 2 obviously decrease after DBS-capping, while the activity can greatly increase during the photocatalytic degradation of Rhodamine B (RhB) solution, which are mainly attributed to the electron-withdrawing character of the DBS groups. Moreover, the enhancement of photocatalytic activity of DBS-capped TiO 2 is also related to the increase in the capability for adsorbing RhB

Raman spectroscopy of supported chromium oxide catalysts : determination of chromium-oxygen bond distances and bond orders

NARCIS (Netherlands)

Weckhuysen, B.M.; Wachs, I.E.

1996-01-01

An empirical correlation is described for relating Raman stretching frequencies of chromium—oxygen (Cr—O) bonds to their bond lengths in chromium oxide reference compounds. An exponential fit of crystallographically determined Cr—O bond lengths to Cr—O Raman symmetric stretching frequencies

Photoelectrolysis of water using heterostructural composite of TiO2 nanotubes and nanoparticles

International Nuclear Information System (INIS)

Das, Prajna P; Mohapatra, Susanta K; Misra, Mano

2008-01-01

Efficient photoelectrolysis of water to generate hydrogen (H 2 ) can be carried out by designing photocatalysts with good absorption as well as charge transport properties. One dimensional (1D), self-organized titania (TiO 2 ) nanotubes are known to have excellent charge transport properties and TiO 2 nanoparticles (NPs) are good for better photon absorption. This paper describes the synthesis of a composite photocatalyst combining the above two properties of TiO 2 nanocomposites with different morphologies. TiO 2 NPs (5-9 nm nanocrystals form 500-700 nm clusters) have been synthesized from TiCl 4 precursor on TiO 2 nanotubular arrays (∼80 nm diameter and ∼550 nm length) synthesized by the sonoelectrochemical anodization method. This TiO 2 nanotube-nanoparticle composite photoanode has enabled obtaining of enhanced photocurrent density (2.2 mA cm -2 ) as compared with NTs (0.9 mA cm -2 ) and NPs (0.65 mA cm -2 ) alone.

Charge transfer mechanism for the formation of metallic states at the KTaO3/SrTiO3 interface

KAUST Repository

Nazir, Safdar

2011-03-29

The electronic and optical properties of the KTaO3/SrTiO3 heterointerface are analyzed by the full-potential linearized augmented plane-wave approach of density functional theory. Optimization of the atomic positions points at subordinate changes in the crystal structure and chemical bonding near the interface, which is due to a minimal lattice mismatch. The creation of metallic interface states thus is not affected by structural relaxation but can be explained by charge transfer between transition metal and oxygen atoms. It is to be expected that a charge transfer is likewise important for related interfaces such as LaAlO3/SrTiO3. The KTaO3/SrTiO3 system is ideal for disentangling the complex behavior of metallic interface states, since almost no structural relaxation takes place.

NiTi bonded space regainer/maintainer

Directory of Open Access Journals (Sweden)

Negi K

2010-06-01

Full Text Available Early orthodontic interventions are often initiated in the developing dentition to promote favorable developmental changes. Interceptive orthodontic can eliminate or reduce the severity of a developing malocclusion, the complexity of orthodontic treatment, overall treatment time and cost. Premature loss of deciduous tooth or teeth can often destroy the integrity of normal occlusion. There are many space regaining and maintaining devices mentioned in literature. In this article, I present a simple space regaining method by a piece of nickel titanium (NiTi wire bonded between the teeth in active loop form, and the unique shape memory property of NiTi wire will upright or move the teeth and the lost space can be regained easily.

Theoretical and Experimental Investigations into Novel Oxynitride Discovery in the GaN-TiO2 System at High Pressure

Directory of Open Access Journals (Sweden)

Alwin James

2018-01-01

Full Text Available We employed ab initio evolutionary algorithm USPEX to speed up the discovery of a novel oxynitride in the binary system of GaN-TiO2 using high-pressure synthesis. A 1:2 mixture of GaN and nanocrystalline TiO2 (anatase was reacted under 1 GPa of pressure and at 1200 °C in a piston cylinder apparatus to produce a mixture of TiO2 (rutile and an unknown phase. From the initial analysis of high resolution neutron and X-ray diffraction data, it is isomorphic with monoclinic V2GaO5 with a unit cell composition of Ga10Ti8O28N2 with the following parameters: monoclinic, space group C2/m, a = 17.823(1 Å, b = 2.9970(1 Å, c = 9.4205(5 Å, β = 98.446(3°; Volume = 497.74(3 Å3. Further, a joint rietveld refinement revealed two distinct regimes—A Ti-rich block and a Ga-rich block. The Ti-rich block consists of four edge-shared octahedra and contains a site which is about 60% occupied by N; this site is bonded to four Ti. The remainder of the block consists of edge linked Ti-octahedral chains linked to the TiN/TiO fragments at octahedral corners partially occupied by nitrogen. The Ga-block contains two symmetry independent octahedral sites, occupied mostly by Ga, and a pure Ga-centered tetrahedral site bonded mostly to oxygen.

Nitrogen-tuned bonding mechanism of Li and Ti adatom embedded graphene

International Nuclear Information System (INIS)

Lee, Sangho; Chung, Yong-Chae

2013-01-01

The effects of nitrogen defects on the bonding mechanism and resultant binding energy between the metal and graphene layer were investigated using density functional theory (DFT) calculations. For the graphitic N-doped graphene, Li adatom exhibited ionic bonding character, while Ti adatom showed features of covalent bonding similar to that of pristine graphene. However, in the cases of pyridinic and pyrrolic structures, partially covalent bonding characteristic occurred around N atoms in the process of binding with metals, and this particular bond formation enhanced the bond strength of metal on the graphene layer as much as it exceeded the cohesive energy of the metal bulk. Thus, Li and Ti metals are expected to be dispersed with atomic accuracy on the pyridinic and pyrrolic N-doped graphene layers. These results demonstrate that the bonding mechanism of metal–graphene complex can change according to the type of N defect, and this also affects the binding results. - Graphical abstract: Display Omitted - Highlights: • Nitrogen defects changed the bonding mechanism between metal and graphene. • Bonding character and binding results were investigated using DFT calculations. • Covalent bonding character occurred around pyridinic and pyrrolic N-doped graphene. • Pyridinic and pyrrolic N atoms are effective for metal dispersion on the graphene

Ab initio calculations of PbTiO{sub 3}/SrTiO{sub 3} (001) heterostructures

Energy Technology Data Exchange (ETDEWEB)

Eglitis, R.I.; Piskunov, S.; Zhukovskii, Yu.F. [Institute of Solid State Physics, University of Latvia, 8 Kengaraga Str., 1063 Riga (Latvia)

2016-12-15

We performed ab initio calculations for the PbTiO{sub 3}/SrTiO{sub 3} (001) heterostructures. For both PbO and TiO{sub 2}-terminations of the PbTiO{sub 3} (001) thin film, augmented on the SrTiO{sub 3} (001) substrate, the magnitudes of atomic relaxations Δz increases as a function of the number of augmented monolayers. For both terminations of the augmented PbTiO{sub 3} (001) nanothin film, all upper, third and fifth monolayers are displaced inwards (Δz is negative), whereas all second, fourth and sixth monolayers are displaced outwards (Δz is positive). The B3PW calculated PbTiO{sub 3}/SrTiO{sub 3} (001) heterostructure band gaps, independently from the number of augmented layers, are always smaller than the PbTiO{sub 3} and SrTiO{sub 3} bulk band gaps. For both PbO and TiO{sub 2}-terminated PbTiO{sub 3}/SrTiO{sub 3}(001) heterostructures, their band gaps are reduced due to the increased number of PbTiO{sub 3} (001) monolayers. The band gaps of PbO-terminated augmented PbTiO{sub 3} (001) films are always larger than those for TiO{sub 2}-terminated PbTiO{sub 3} (001) thin films. The only exception is the case of 7-layer PbO-terminated and 8-layer TiO{sub 2}-terminated augmented PbTiO{sub 3} (001) thin films, where their band gaps both are equal to 2.99 eV. For each monolayer of the SrTiO{sub 3} (001) substrate, charge magnitudes always are more than several times larger, than for each monolayer in the augmented PbTiO{sub 3} (001) thin film. (copyright 2016 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

Highly Efficient Light-Driven TiO2-Au Janus Micromotors.

Science.gov (United States)

Dong, Renfeng; Zhang, Qilu; Gao, Wei; Pei, Allen; Ren, Biye

2016-01-26

A highly efficient light-driven photocatalytic TiO2-Au Janus micromotor with wireless steering and velocity control is described. Unlike chemically propelled micromotors which commonly require the addition of surfactants or toxic chemical fuels, the fuel-free Janus micromotor (diameter ∼1.0 μm) can be powered in pure water under an extremely low ultraviolet light intensity (2.5 × 10(-3) W/cm(2)), and with 40 × 10(-3) W/cm(2), they can reach a high speed of 25 body length/s, which is comparable to common Pt-based chemically induced self-electrophoretic Janus micromotors. The photocatalytic propulsion can be switched on and off by incident light modulation. In addition, the speed of the photocatalytic TiO2-Au Janus micromotor can be accelerated by increasing the light intensity or by adding low concentrations of chemical fuel H2O2 (i.e., 0.1%). The attractive fuel-free propulsion performance, fast movement triggering response, low light energy requirement, and precise motion control of the TiO2-Au Janus photocatalytic micromotor hold considerable promise for diverse practical applications.

Faster proton transfer dynamics of water on SnO2 compared to TiO2.

Science.gov (United States)

Kumar, Nitin; Kent, Paul R C; Bandura, Andrei V; Kubicki, James D; Wesolowski, David J; Cole, David R; Sofo, Jorge O

2011-01-28

Proton jump processes in the hydration layer on the iso-structural TiO(2) rutile (110) and SnO(2) cassiterite (110) surfaces were studied with density functional theory molecular dynamics. We find that the proton jump rate is more than three times faster on cassiterite compared with rutile. A local analysis based on the correlation between the stretching band of the O-H vibrations and the strength of H-bonds indicates that the faster proton jump activity on cassiterite is produced by a stronger H-bond formation between the surface and the hydration layer above the surface. The origin of the increased H-bond strength on cassiterite is a combined effect of stronger covalent bonding and stronger electrostatic interactions due to differences of its electronic structure. The bridging oxygens form the strongest H-bonds between the surface and the hydration layer. This higher proton jump rate is likely to affect reactivity and catalytic activity on the surface. A better understanding of its origins will enable methods to control these rates.

Testing of Flame Sprayed Al2O3 Matrix Coatings Containing TiO2

Directory of Open Access Journals (Sweden)

Czupryński A.

2016-09-01

Full Text Available The paper presents the results of the properties of flame sprayed ceramic coatings using oxide ceramic materials coating of a powdered aluminium oxide (Al2O3 matrix with 3% titanium oxide (TiO2 applied to unalloyed S235JR grade structural steel. A primer consisting of a metallic Ni-Al-Mo based powder has been applied to plates with dimensions of 5×200×300 mm and front surfaces of Ø40×50 mm cylinders. Flame spraying of primer coating was made using a RotoTec 80 torch, and an external coating was made with a CastoDyn DS 8000 torch. Evaluation of the coating properties was conducted using metallographic testing, phase composition research, measurement of microhardness, substrate coating adhesion (acc. to EN 582:1996 standard, erosion wear resistance (acc. to ASTM G76-95 standard, and abrasive wear resistance (acc. to ASTM G65 standard and thermal impact. The testing performed has demonstrated that flame spraying with 97% Al2O3 powder containing 3% TiO2 performed in a range of parameters allows for obtaining high-quality ceramic coatings with thickness up to ca. 500 µm on a steel base. Spray coating possesses a structure consisting mainly of aluminium oxide and a small amount of NiAl10O16 and NiAl32O49 phases. The bonding primer coat sprayed with the Ni-Al-Mo powder to the steel substrate and external coating sprayed with the 97% Al2O3 powder with 3% TiO2 addition demonstrates mechanical bonding characteristics. The coating is characterized by a high adhesion to the base amounting to 6.5 MPa. Average hardness of the external coating is ca. 780 HV. The obtained coatings are characterized by high erosion and abrasive wear resistance and the resistance to effects of cyclic thermal shock.

Direct in situ activation of Ag0 nanoparticles in synthesis of Ag/TiO2 and its photoactivity

International Nuclear Information System (INIS)

Jaafar, N.F.; Jalil, A.A.; Triwahyono, S.; Efendi, J.; Mukti, R.R.; Jusoh, R.; Jusoh, N.W.C.; Karim, A.H.; Salleh, N.F.M.; Suendo, V.

2015-01-01

Graphical abstract: - Highlights: • Ag 0 loaded on TiO 2 was prepared by a direct in situ electrochemical method. • 5 wt% Ag–TiO 2 demonstrated the best photocatalytic degradation of 2-CP. • Isomorphous substitution of Ag with Ti occurred to form Ti−O−Ag bonds. • Ag 0 and oxygen vacancies trapped electrons to enhance e–H + separation. • Substitution of Ag in the TiO 2 structure decreased the number of oxygen vacancies. - Abstract: Metallic Ag nanoparticles (Ag 0 ) were successfully activated using a direct in situ electrochemical method before being supported on TiO 2 . Catalytic testing showed that 5 wt% Ag–TiO 2 gave the highest photodegradation (94%) of 50 mg L −1 2-chlorophenol (2-CP) at pH 5 using 0.375 g L −1 catalyst within 6 h, while under similar conditions, 1 wt% and 10 wt% Ag–TiO 2 only gave 75% and 78% degradation, respectively. Characterization results illustrated that the photoactivity was affected by the amount of Ag 0 and oxygen vacancies which act as an electrons trap to enhance the electron–hole separation. While, the Ag−O−Ti bonds formation reduced the photoactivity. The degradation followed a pseudo-first order Langmuir–Hinshelwood model where adsorption was the controlling step. Study on the effect of scavengers showed that the hole (H + ) and hydroxyl radical (OH·) play important roles in the photodegradation. The regenerated photocatalyst was still stable after five cycling runs

Electronic Structure and Chemical Bond of Ti3SiC2 and Adding Al Element

Institute of Scientific and Technical Information of China (English)

MIN Xinmin; LU Ning; MEI Bingchu

2006-01-01

The relation among electronic structure, chemical bond and property of Ti3SiC2 and Al-doped was studied by density function and discrete variation (DFT-DVM) method. When Al element is added into Ti3SiC2, there is a less difference of ionic bond, which does not play a leading role to influent the properties. After adding Al, the covalent bond of Al and the near Ti becomes somewhat weaker, but the covalent bond of Al and the Si in the same layer is obviously stronger than that of Si and Si before adding. Therefore, in preparation of Ti3SiC2, adding a proper quantity of Al can promote the formation of Ti3SiC2. The density of state shows that there is a mixed conductor character in both of Ti3SiC2 and adding Al element. Ti3SiC2 is with more tendencies to form a semiconductor. The total density of state near Fermi lever after adding Al is larger than that before adding, so the electric conductivity may increase after adding Al.

Photocatalytic Degradation of Methyl Orange over Metalloporphyrins Supported on TiO2 Degussa P25

Directory of Open Access Journals (Sweden)

Xing-Jiao Huang

2012-01-01

Full Text Available The photocatalytic activity of meso-tetraphenylporphyrins with different metal centers (Fe, Co, Mn and Cu adsorbed on TiO2 (Degussa P25 surface has been investigated by carrying out the photodegradation of methyl orange (MO under visible and ultraviolet light irradiation. The photocatalysts were characterized by X-ray diffraction (XRD, scanning electron microscopy (SEM, diffuse reflectance UV (DRS-UV-vis and infrared spectra. Copper porphyrin-sensitized TiO2 photocatalyst (CuP-TiO2 showed excellent activity for the photodegradation of MO whether under visible or ultraviolet light irradiation. Natural Bond Orbital (NBO charges analysis showed that methyl orange ion is adsorbed easier by CuP-TiO2 catalyst due to the increase of induced interactions.

Electrochemical properties of TiO{sub 2} encapsulated ZnO nanorod aggregates dye sensitized solar cells

Energy Technology Data Exchange (ETDEWEB)

Justin Raj, C.; Karthick, S.N.; Dennyson Savariraj, A.; Hemalatha, K.V.; Park, Song-Ki; Kim, Hee-Je [Pusan National University, Department of Electrical Engineering, San 30, Jangjeong-Dong, Gumjeong-Ku, Busan 609 735 (Korea, Republic of); Prabakar, K., E-mail: prabakar@pusan.ac.kr [Pusan National University, Department of Electrical Engineering, San 30, Jangjeong-Dong, Gumjeong-Ku, Busan 609 735 (Korea, Republic of)

2012-10-05

Highlights: Black-Right-Pointing-Pointer ZnO nanorod aggregates were synthesized by simple co-precipitation technique. Black-Right-Pointing-Pointer TiO{sub 2} encapsulated ZnO nanorod aggregates photoanode was used for the DSSC. Black-Right-Pointing-Pointer TiO{sub 2} encapsulated ZnO nanorod aggregates shows an enhanced efficiency. Black-Right-Pointing-Pointer The electron recombination and transport properties were studied using EIS method. - Abstract: Dye sensitized solar cells based on TiO{sub 2} encapsulated ZnO nanorod (NR) aggregates were fabricated and electrochemical performance was analyzed using impedance spectroscopy as a function of forward bias voltage. Charge transfer properties such as electron life time ({tau}{sub n}), electron diffusion coefficient (D{sub n}) and electron diffusion length (L{sub n}) were calculated in order to ensure the influence of TiO{sub 2} layer over the ZnO NR aggregates. It is found that the short circuit current density (Jsc = 5.8 mA cm{sup -2}), open circuit potential (V{sub oc} = 0.743 V), fill factor (FF = 0.57) and conversion efficiency are significantly improved by the introduction of TiO{sub 2} layer over ZnO photoanode. A power conversion efficiency of about 2.48% has been achieved for TiO{sub 2}/ZnO cell, which is higher than that of bare ZnO NR aggregate based cells (1.73%). The formation of an inherent energy barrier between TiO{sub 2} and ZnO films and the passivation of surface traps on the ZnO film caused by the introduction of TiO{sub 2} layer increase the dye absorption and favor the electron transport which may be responsible for the enhanced performance of TiO{sub 2}/ZnO cell.

Studies of technetium chemistry. Pt.8. The regularities of the bond length and configuration of rhenium and technetium complexes in crystals

International Nuclear Information System (INIS)

Liu Guozheng; Liu Boli

1995-01-01

Some bond length regularities in MO 6 , MO-4, MX 5 α and MX 4 αβ moieties of technetium and rhenium compounds are summarized and rationalized by cavity model. The chemical properties of technetium and rhenium are so similar that their corresponding complexes have almost the same configuration and M-X bond lengths when they are in cavity-controlled state. Technetium and Rhenium combine preferably with N, O, F, S, Cl and Br when they are in higher oxidation states (>3), but preferably with P, Se etc. when they are in lower oxidation states ( 4 αβ is approximately constant; (2) the average M-X bond length of MX 6 varies moderately with the oxidation state of M; (3) the bond length of M-X trans to M-α in MX 5 α has a linear relationship with the angle

Shell model for BaTiO3-Bi(Zn1/2Ti1/2)O3 perovskite solid solutions

Science.gov (United States)

Vielma, J.; Jackson, D.; Roundy, D.; Schneider, G.

2010-03-01

Even though the composition of BaTiO3-Bi(Zn1/2Ti1/2)O3 perovskite solid solutions is similar to other ferroelectric compounds, the dielectric response is unusual. Results of permittivity measurements as a function of temperature show a diffuse phase transition indicative of a weakly coupled relaxor behavior.footnotetextC. C. Huang and D. P. Cann, J. Appl. Phys. 104, 024117 (2008) To investigate the weakly coupled relaxor behavior in these materials at intermediate length scales we are developing a newly calibrated shell model based on first-principles supercell calculations of both the solid solution and its compositional endpoints. Initial results for its phase diagram will presented.

Ion beam modification of TiO2 films prepared by Cat-CVD for solar cell

International Nuclear Information System (INIS)

Narita, Tomoki; Iida, Tamio; Ogawa, Shunsuke; Mizuno, Kouichi; So, Jisung; Kondo, Akihiro; Yoshida, Norimitsu; Itoh, Takashi; Nonomura, Shuichi; Tanaka, Yasuhito

2008-01-01

The effects of nitrogen ion bombardment on TiO 2 films prepared by the Cat-CVD method have been studied to improve the optical and electrical properties of the material for use in Si thin film solar cells. The refractive index n and the dark conductivity of the TiO 2 film increased with irradiation time. The refractive index n of the TiO 2 film was changed from 2.1 to 2.4 and the electrical conductivity was improved from 3.4 x 10 -2 to 1.2 x 10 -1 S/cm by the irradiation. These results are due to the formation of Ti-N bonds and oxygen vacancies in the film

Carbon and TiO_2 synergistic effect on methylene blue adsorption

International Nuclear Information System (INIS)

Simonetti, Evelyn Alves Nunes; Simone Cividanes, Luciana de; Campos, Tiago Moreira Bastos; Rossi Canuto de Menezes, Beatriz; Brito, Felipe Sales; Thim, Gilmar Patrocínio

2016-01-01

Due to its high efficiency, low cost and a simple operation, the adsorption process is an important and widely used technique for industrial wastewater treatment. Recent studies on the removal of artificial dyes by adsorption include a large number of adsorbents, such as: activated carbon, silicates, carbon nanotube, graphene, fibers, titanates and doped titanates. The carbon insertion in the TiO_2 structure promotes a synergistic effect on the adsorbent composite, improving the adsorption and the charge-transfer efficiency rates. However, there are few studies regarding the adsorption capacity of TiO_2/Carbon composites with the carbon concentration. This study evaluates the effect of carbon (resorcinol/formaldehyde) insertion on TiO_2 structure through the adsorption process. Adsorbents were prepared by varying the carbon weight percentages using the sol-gel method. The physicochemical properties of the catalysts prepared, such as crystallinity, particle size, surface morphology, specific surface area and pore volume were investigated. The kinetic study, adsorption isotherm, pH effect and thermodynamic study were examined in batch experiments using methylene blue as organic molecule. In addition, the effect of carbon phase on the adsorption capacity of TiO_2-carbon composite was deeply investigated. SEM micrographs showed that TiO_2 phase grows along the carbon phase and FT-IR results showed the presence of Ti−O−C chemical bonding. The experiments indicate that the carbon phase acted as a nucleation agent for the growth of TiO_2 during the sol-gel step, with a TiO_2 structure suitable for blue methylene adsorption, resulting in a material with large surface area and slit-like or wedge-shaped pores. Further experiments will show the best carbon concentration for methylene blue adsorption using a TiO_2 based material. - Highlights: • This article deals with the adsorption of methylene blue onto TiO_2-Carbon composite. • The sol-gel synthesis was efficient

Fullerene C{sub 70} decorated TiO{sub 2} nanowires for visible-light-responsive photocatalyst

Energy Technology Data Exchange (ETDEWEB)

Cho, Er-Chieh [Department of Clinical Pharmacy, School of Pharmacy, College of Pharmacy, Taipei Medical University, Taipei 110, Taiwan (China); Ciou, Jing-Hao [Department of Fragrance and Cosmetic Science, Kaohsiung Medical University, Kaohsiung 80708, Taiwan (China); Zheng, Jia-Huei; Pan, Job [Department of Clinical Pharmacy, School of Pharmacy, College of Pharmacy, Taipei Medical University, Taipei 110, Taiwan (China); Hsiao, Yu-Sheng, E-mail: yshsiao@mail.mcut.edu.tw [Department of Materials Engineering, Ming Chi University of Technology, New Taipei City 24301, Taiwan (China); Lee, Kuen-Chan, E-mail: kclee@kmu.edu.tw [Department of Fragrance and Cosmetic Science, Kaohsiung Medical University, Kaohsiung 80708, Taiwan (China); Huang, Jen-Hsien, E-mail: 295604@cpc.com.tw [Department of Green Material Technology, Green Technology Research Institute, CPC Corporation, Kaohsiung 30010, Taiwan (China)

2015-11-15

Graphical abstract: - Highlights: • TiO{sub 2} nanowire decorated with C{sub 60} and C{sub 70} derivatives has been synthesized. • The fullerenes impede the charge recombination due to its high electron affinity. • The fullerenes expand the utilization of solar light from UV to visible light. • The modified-TiO{sub 2} has great biocompatibility. - Abstract: In this study, we have synthesized C{sub 60} and C{sub 70}-modified TiO{sub 2} nanowire (NW) through interfacial chemical bonding. The results indicate that the fullerenes (C{sub 60} and C{sub 70} derivatives) can act as sinks for photogenerated electrons in TiO{sub 2}, while the fullerene/TiO{sub 2} is illuminated under ultraviolet (UV) light. Therefore, in comparison to the pure TiO{sub 2} NWs, the modified TiO{sub 2} NWs display a higher photocatalytic activity under UV irradiation. Moreover, the fullerenes also can function as a sensitizer to TiO{sub 2} which expand the utilization of solar light from UV to visible light. The results reveal that the C{sub 70}/TiO{sub 2} NWs show a significant photocatalytic activity for degradation of methylene blue (MB) in visible light region. To better understand the mechanism responsible for the effect of fullerenes on the photocatalytic properties of TiO{sub 2}, the electron only devices and photoelectrochemical cells based on fullerenes/TiO{sub 2} are also fabricated and evaluated.

Hybridization and bond-orbital components in site-specific X-ray photoelectron spectra of rutile TiO2

International Nuclear Information System (INIS)

Woicik, J.C.; Nelson, E.J.; Kronik, Leeor; Jain, Manish; Chelikowsky, James R.; Heskett, D.; Berman, L.E.; Herman, G.S.

2002-01-01

We have determined the Ti and O components of the rutile TiO 2 valence band using the method of site-specific x-ray photoelectron spectroscopy. Comparisons with calculations based on pseudopotentials within the local density approximation reveal the hybridization of the Ti 3d, 4s, and 4p states, and the O 2s and 2p states on each site. These chemical effects are observed due to the large differences between the angular-momentum dependent matrix elements of the photoelectron process

Computational study of ethanol adsorption and reaction over rutile TiO2 (110) surfaces

KAUST Repository

Muir, J. N.

2012-01-01

Studies of the modes of adsorption and the associated changes in electronic structures of renewable organic compounds are needed in order to understand the fundamentals behind surface reactions of catalysts for future energies. Using planewave density functional theory (DFT) calculations, the adsorption of ethanol on perfect and O-defected TiO 2 rutile (110) surfaces was examined. On both surfaces the dissociative adsorption mode on five-fold coordinated Ti cations (Ti 4+ 5c) was found to be more favourable than the molecular adsorption mode. On the stoichiometric surface E ads was found to be equal to 0.85 eV for the ethoxide mode and equal to 0.76 eV for the molecular mode. These energies slightly increased when adsorption occurred on the Ti 4+ 5c closest to the O-defected site. However, both considerably increased when adsorption occurred at the removed bridging surface O; interacting with Ti 3+ cations. In this case the dissociative adsorption becomes strongly favoured (E ads = 1.28 eV for molecular adsorption and 2.27 eV for dissociative adsorption). Geometry and electronic structures of adsorbed ethanol were analysed in detail on the stoichiometric surface. Ethanol does not undergo major changes in its structure upon adsorption with its C-O bond rotating nearly freely on the surface. Bonding to surface Ti atoms is a σ type transfer from the O2p of the ethanol-ethoxide species. Both ethanol and ethoxide present potential hole traps on O lone pairs. Charge density and work function analyses also suggest charge transfer from the adsorbate to the surface, in which the dissociative adsorptions show a larger charge transfer than the molecular adsorption mode. This journal is © 2012 the Owner Societies.

Preparation of Transparent Bulk TiO2/PMMA Hybrids with Improved Refractive Indices via an in Situ Polymerization Process Using TiO2 Nanoparticles Bearing PMMA Chains Grown by Surface-Initiated Atom Transfer Radical Polymerization.

Science.gov (United States)

Maeda, Satoshi; Fujita, Masato; Idota, Naokazu; Matsukawa, Kimihiro; Sugahara, Yoshiyuki

2016-12-21

Transparent TiO 2 /PMMA hybrids with a thickness of 5 mm and improved refractive indices were prepared by in situ polymerization of methyl methacrylate (MMA) in the presence of TiO 2 nanoparticles bearing poly(methyl methacrylate) (PMMA) chains grown using surface-initiated atom transfer radical polymerization (SI-ATRP), and the effect of the chain length of modified PMMA on the dispersibility of modified TiO 2 nanoparticles in the bulk hybrids was investigated. The surfaces of TiO 2 nanoparticles were modified with both m-(chloromethyl)phenylmethanoyloxymethylphosphonic acid bearing a terminal ATRP initiator and isodecyl phosphate with a high affinity for common organic solvents, leading to sufficient dispersibility of the surface-modified particles in toluene. Subsequently, SI-ATRP of MMA was achieved from the modified surfaces of the TiO 2 nanoparticles without aggregation of the nanoparticles in toluene. The molecular weights of the PMMA chains cleaved from the modified TiO 2 nanoparticles increased with increases in the prolonging of the polymerization period, and these exhibited a narrow distribution, indicating chain growth controlled by SI-ATRP. The nanoparticles bearing PMMA chains were well-dispersed in MMA regardless of the polymerization period. Bulk PMMA hybrids containing modified TiO 2 nanoparticles with a thickness of 5 mm were prepared by in situ polymerization of the MMA dispersion. The transparency of the hybrids depended significantly on the chain length of the modified PMMA on the nanoparticles, because the modified PMMA of low molecular weight induced aggregation of the TiO 2 nanoparticles during the in situ polymerization process. The refractive indices of the bulk hybrids could be controlled by adjusting the TiO 2 content and could be increased up to 1.566 for 6.3 vol % TiO 2 content (1.492 for pristine PMMA).

Bioactivity of sol-gel-derived TiO2 coating on polyetheretherketone: In vitro and in vivo studies.

Science.gov (United States)

Shimizu, Takayoshi; Fujibayashi, Shunsuke; Yamaguchi, Seiji; Yamamoto, Koji; Otsuki, Bungo; Takemoto, Mitsuru; Tsukanaka, Masako; Kizuki, Takashi; Matsushita, Tomiharu; Kokubo, Tadashi; Matsuda, Shuichi

2016-04-15

A polyetheretherketone (PEEK) surface was modified using a sol-gel-derived TiO2 coating in order to confer bone-bonding ability. To enhance the bonding strength of the coating layer, pretreatment with either O2 plasma or sandblasting was performed prior to sol-gel coating. Additionally, post-treatment with acid was carried out to confer apatite (calcium phosphate)-forming ability to the surface. Biomechanical and histological analyses performed using an in vivo rabbit tibia model showed that PEEK surfaces modified with sol-gel-derived TiO2 and acid post-treatment had better bone-bonding properties than uncoated PEEK surfaces. These modified surfaces also performed well in terms of their in vitro cell responses due to their modified surface chemistries and topographies. Although O2 plasma or sandblasting treatment were, for the most part, equivocal in terms of performance, we conclude that sol-gel-derived TiO2 coating followed by acid post-treatment significantly improves the bone bonding ability of PEEK surfaces, thus rendering them optimal for their use in surgical implants. The role of polyetheretherketone (PEEK) as an alternative biomaterial to conventional metallic implant materials has become increasingly important. However, its low bone bonding ability is yet to be resolved. This in vivo and in vitro investigation on the functionalization of PEEK surfaces highlights the utility of this material in clinical interventions that require implants, and may extend range of applications of PEEK. Copyright © 2016 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

Novel adsorption and photocatalytic oxidation for removal of gaseous toluene by V-doped TiO{sub 2}/PU under visible light

Energy Technology Data Exchange (ETDEWEB)

Pham, Thanh-Dong; Lee, Byeong-Kyu, E-mail: bklee@ulsan.ac.kr

2015-12-30

Highlights: • V doping was used to enhance the photocatalytic activity of TiO{sub 2} photocatalyst. • The enhanced TiO{sub 2} was fixed on porous polyurethane (PU) by chemical bonds. • The PU was used as a substrate to increase the adsorption ability of the photocatalyst. • V-TiO{sub 2}/PU adsorbed and photocatalytically oxidized toluene gas under visible light. • The V/TiO{sub 2} ratio of 6 wt% was optimal for enhancing the photocatalytic activity. - Abstract: In this study, V was used as a dopant to defect into the TiO{sub 2} lattice, leading to formation of Ti{sup 3+} and V{sup 4+} in the lattice. The presence of Ti{sup 3+} and V{sup 4+} introduced into the TiO{sub 2} lattice increased the electron–hole pair generation capacity and electron–hole pair separation efficiency of the TiO{sub 2}, leading to enhancement of the photocatalytic activity of the photocatalyst. Porous polyurethane (PU) was used to immobilize the V-doped TiO{sub 2} by creating chemical bonds. The use of porous substrate contributed to the increased adsorption ability of the enhanced photocatalyst, as well as expanded its application for the removal of toluene from aerosols. Under dark conditions, the V-TiO{sub 2}/PU only exhibited adsorption ability for toluene treatment in aerosol. Under visible light conditions, the V-TiO{sub 2}/PU exhibited high photocatalytic oxidation ability for the removal of toluene in aerosol. The photocatalytic oxidation ability was found to depend on the V to TiO{sub 2} ratio. The optimal V content in V/TiO{sub 2} for enhancing the photocatalytic activity of TiO{sub 2} was determined to be 6 wt%. Even under visible light irradiation, the 6% V-TiO{sub 2}/PU sample could photocatalytically remove 80% of the toluene in 200-ppmV inlet gas, while 89.3% of the removed amount was mineralized into CO{sub 2} and H{sub 2}O.

Facile Aluminum Reduction Synthesis of Blue TiO2 with Oxygen Deficiency for Lithium-Ion Batteries.

Science.gov (United States)

Zheng, Jing; Ji, Guangbin; Zhang, Peng; Cao, Xingzhong; Wang, Baoyi; Yu, Linghui; Xu, Zhichuan J

2015-12-07

An ultrafacile aluminum reduction method is reported herein for the preparation of blue TiO2 nanoparticles (donated as Al-TiO2 , anatase phase) with abundant oxygen deficiency for lithium-ion batteries. Under aluminum reduction, the morphology of the TiO2 nanosheets changes from well-defined rectangular into uniform round or oval nanoparticles and the particle size also decreases from 60 to 31 nm, which can aggressively accelerate the lithium-ion diffusion. Electron paramagnetic resonance (EPR) and positron annihilation lifetime spectroscopy (PALS) results reveal that plentiful oxygen deficiencies relative to the Ti(3+) species were generated in blue Al-TiO2 ; this effectively enhances the electron conductivity of the TiO2 . X-ray photoelectron spectrometry (XPS) analysis indicates that a small peak is observed for the Al-O bond, which probably plays a very important role in the stabilization of the oxygen deficiencies/Ti(3+) species. As a result, the blue Al-TiO2 possesses significantly higher capacity, better rate performance, and a longer cycle life than the white pure TiO2 . Such improvements can be attributed to the decreased particle size, as well as the existence of the oxygen deficiencies/Ti(3+) species. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Electronic structure of layered ferroelectric high-k titanate La{sub 2}Ti{sub 2}O{sub 7}

Energy Technology Data Exchange (ETDEWEB)

Atuchin, V V [Laboratory of Optical Materials and Structures, Institute of Semiconductor Physics, SB RAS, Novosibirsk 90, 630090 (Russian Federation); Gavrilova, T A [Laboratory of Electron Microscopy and Submicron Structures, Institute of Semiconductor Physics, SB RAS, Novosibirsk 90, 630090 (Russian Federation); Grivel, J-C [Materials Research Department, National Laboratory for Sustainable Energy, Technical University of Denmark, Frederiksborgvej 399, DK-4000, Roskilde (Denmark); Kesler, V G, E-mail: atuchin@thermo.isp.nsc.r [Laboratory of Physical Bases of Integrated Microelectronics, Institute of Semiconductor Physics, SB RAS, Novosibirsk 90, 630090 (Russian Federation)

2009-02-07

The electronic structure of binary titanate La{sub 2}Ti{sub 2}O{sub 7} has been studied by x-ray photoelectron spectroscopy. Spectral features of valence band and all constituent element core levels have been considered. The Auger parameters of titanium and oxygen in La{sub 2}Ti{sub 2}O{sub 7} are determined as alpha{sub Ti} = 872.4 and alpha{sub O} = 1042.3 eV. Chemical bonding effects have been discussed with binding energy (BE) differences DELTA{sub Ti} = (BE O 1s - BE Ti 2p{sub 3/2}) = 71.6 eV and DELTA{sub La} = (BE La 3d{sub 5/2} - BE O 1s) = 304.7 eV as key parameters in comparison with those in several titanium- and lanthanum-bearing oxides.

Orthorhombic strontium titanate in BaTiO sub 3 -SrTiO sub 3 superlattices

CERN Document Server

Rios, S; Jiang, A Q; Scott, J F; Lü, H; Chen, Z

2003-01-01

It has been suggested by several authors that SrTiO sub 3 layers in SrTiO sub 3 -BaTiO sub 3 superlattices should be tetragonal and ferroelectric at ambient temperatures, like the BaTiO sub 3 layers, rather than cubic, as in bulk SrTiO sub 3 , and that free-energy minimization requires continuity of the polarization direction. A recent ab initio calculation constrained solutions to this structure. Surprisingly, our x-ray study shows that the SrTiO sub 3 layers are orthorhombic with 0.03% in-plane strain, with the BaTiO sub 3 c-axis matching the SrTiO sub 3 a- and b-axis better than the c-axis; strain energy overcomes the cost in electrostatic energy. (letter to the editor)

Bonding characteristics in NiAl intermetallics with O impurity: a first-principles computational tensile test

International Nuclear Information System (INIS)

Hu Xuelan; Zhang Ying; Lu Guanghong; Wang Tianmin

2009-01-01

We have performed a first-principles computational tensile test on NiAl intermetallics with O impurity along the [001] crystalline direction on the (110) plane to investigate the tensile strength and the bonding characteristics of the NiAl-O system. We show that the ideal tensile strength is largely reduced due to the presence of O impurity in comparison with pure NiAl. The investigations of the atomic configuration and bond-length evolution show that O prefers to bond with Al, forming an O-Al cluster finally with the break of O-Ni bonds. The O-Ni bonds are demonstrated to be weaker than the O-Al bonds, and the reduced tensile strength originates from such weaker O-Ni bonds. A void-like structure forms after the break of the O-Ni and some Ni-Al bonds. Such a void-like structure can act as the initial nucleation or the propagation path of the crack, and thus produce large effects on the mechanical properties of NiAl.

[Effect of Ti bonder on the bond strength between porcelain and titanium].

Science.gov (United States)

Yao, Hai; Luo, Xiao-ping

2009-12-01

To investigate the influence of GC Initial Ti Bonder on bond strength between Vita Titankeramik porcelain and titanium. Forty titanium samples were prepared and randomly assigned to 4 groups with 10 samples in each group. Samples in each group were subjected to one of the following surface treatments, burnishing (Group B), sandblasting (Group S), firing GC Initial Ti Bonder after burnishing (Group BG) and firing GC Initial Ti Bonder after sandblasting (Group SG). Vita Titankeramik porcelain were fired on the surface of each sample in the middle. Three-point bending tests were conducted on each sample according to the ISO 9693. The fracture patterns of all specimens were recorded using zoom stereo microscope (ZSM) and the fracture surfaces were observed under scanning electron microscope (SEM). With fired GC Initial Ti Bonder, the bond strength of Vita Titankeramik porcelain to titanium in Group BG and Group SG were (32.72 +/- 4.46) and (34.25 +/- 6.52) MPa respectively, which reach the ISO 9693 standard for clinical use and were significantly higher than those in Group B [(20.70 +/- 3.15) MPa] and Group S [(23.92 +/- 5.02) MPa]. GC Initial Ti Bonder can significantly improve bond strength between Vita Titankeramik porcelain and titanium.

TiO2/Pt/TiO2 Sandwich Nanostructures: Towards Alcohol Sensing and UV Irradiation-Assisted Recovery

Directory of Open Access Journals (Sweden)

Rungroj Maolanon

2017-01-01

Full Text Available The TiO2/Pt/TiO2 sandwich nanostructures were synthesized by RF magnetron sputtering and demonstrated as an alcohol sensor at room-temperature operation with a fast recovery by UV irradiation. The TiO2/Pt/TiO2 layers on SiO2/Si substrate were confirmed by Auger electron spectroscopy with the interdiffusion of each layer. The TiO2/Pt/TiO2 layers on printed circuit board show the superior sensor response to alcohol in terms of the sensitivity and stability compared to the nonsandwich structure, that is, the only Pt layer or the TiO2/Pt structures. Moreover, the recovery time of the TiO2/Pt/TiO2 was improved by UV irradiation-assisted recovery. The optimum TiO2/Pt/TiO2 with thicknesses of the undermost TiO2 layer, a Pt layer, and the topmost TiO2 layer being 50 nm, 6 nm, and 5 nm, respectively, showed the highest response to ethanol down to 10 ppm. Additionally, TiO2/Pt/TiO2 shows an excellent sensing stability and exhibits different sensing selectivity among ethanol, methanol, and 2-propanol. The sensing mechanism could be attributed to the change of Pt work function during vapor adsorption. The TiO2 layer plays an important role in UV-assisted recovery by photocatalytic activity and the topmost TiO2 acts as protective layer for Pt.

Uniformly distributed anatase TiO2 nanoparticles on graphene: Synthesis, characterization, and photocatalytic application

International Nuclear Information System (INIS)

Bai, Xue; Zhang, Xiaoyuan; Hua, Zulin; Ma, Wenqiang; Dai, Zhangyan; Huang, Xin; Gu, Haixin

2014-01-01

Highlights: • Uniform distributed TiO 2 nanoparticles on graphene by a modified method. • Reduced recombination rate of photogenerated electron–hole pairs. • Effective charge transfer from TiO 2 to graphene. • Better photocatalytic activity upon UV and visible irradiation. • A mechanism of bisphenol A degradation process is proposed. - Abstract: Graphene (GR)/TiO 2 nanocomposites are successfully synthesized using a simple and efficient hydrothermal method. Even-sized anatase TiO 2 nanoparticles are uniformly distributed on GR. The GR/TiO 2 nanocomposites exhibit an extended light absorption range and decreased electron–hole recombination rates. The photocatalytic activity of the as-prepared GR/TiO 2 nanocomposites for bisphenol A (BPA) degradation is investigated under UV (λ = 365 nm) and visible (λ ⩾ 400 nm) light irradiation. The results show that GR/TiO 2 nanocomposites have significantly higher photocatalytic activity than P25 (pure TiO 2 ). The large increase in photocatalytic activity is mostly attributed to effective charge transfer from TiO 2 nanoparticles to GR, which suppresses charge recombination during the photocatalytic process. After five successive cycles, the photodegradation activity of the GR/TiO 2 nanocomposites shows no significant decrease, which indicates that the nanocomposites are stable under UV and visible light. X-ray photoelectron spectroscopy (XPS) is used to investigate the chemical bonds of GR/TiO 2 nanocomposites before and after degradation to determine the degradation intermediate products of BPA under irradiation. A proposed degradation reaction pathway of BPA is also established. This study provides new insights into the fabrication and practical application of high-performance photocatalysts in wastewater treatment

Investigation on the influence of pH on structure and photoelectrochemical properties of CdSe electrolytically deposited into TiO2 nanotube arrays

International Nuclear Information System (INIS)

Xue, Jinbo; Shen, Qianqian; Yang, Fei; Liang, Wei; Liu, Xuguang

2014-01-01

Highlights: • There-dimensional CdSe-TiO 2 multijunction was fabricated by electrochemical method. • CdSe nanoparticles had a good bonding with the walls of TiO 2 nanotube. • pH value played an important role in the quality of CdSe-TiO 2 interfaces. - Abstract: In this work, we fabricated CdSe/TiO 2 nanotube arrays (NTAs) by electrochemical method. In electrodeposition, the pH value of the electrolyte played an important role in formation of CdSe nanoparticles. As the pH value decreased, more CdSe deposited on TiO 2 NTAs. Scanning electron microscopy and transmission electron microscopy characterization shows that the CdSe nanoparticles were uniformly deposited on and into TiO 2 nanotubes when the pH value was 3, and this structure fully utilized the three-dimensional (3D) space of TiO 2 nanotubes to form 3D multijunction heterostructures. According to the photoelectrochemical test, the CdSe/TiO 2 NTAs sample prepared at pH = 3 exhibited maximum photocurrent and open circuit potential. This is because that the deposited CdSe nanoparticles had better bond with the walls of TiO 2 nanotube than the samples deposited at other pH values, which facilitated the propagation and kinetic separation of photogenerated charges

Optical and structural properties of TiO2/Ti/Ag/TiO2 and TiO2/ITO/Ag/ITO/TiO2 metal-dielectric multilayers by RF magnetron sputtering for display application

International Nuclear Information System (INIS)

Lee, Jang-Hoon; Lee, Seung-Hyu; Hwangbo, Chang-Kwon; Lee, Kwang-Su

2004-01-01

Electromagnetic-interference (EMI) shielding and near-infrared (NIR) cutoff filters for plasma display panels, based on fundamental structures (ITO/Ag/ITO), (TiO 2 /Ti/Ag/TiO 2 ) and (TiO 2 /ITO/Ag/ITO/TiO 2 ), were designed and prepared by RF-magnetron sputtering. The optical, structural and electrical properties of the filters were investigated by using spectrophotometry, Auger electron spectroscopy, X-ray photoelectron spectroscopy, Rutherford backscattering spectroscopy, atomic force microscopy and four-point-probe measurements. The results show that ITO films as the barriers and base layers lead to higher transmittance in the visible spectrum and smoother surface roughness than Ti metal barriers, while maintaining high NIR cutoff characteristics and chemical stability, which may be attributed to the lower absorption in the interfacial layers and better protection of the Ag layers by the ITO layers.

Controllable SET process in O-Ti-Sb-Te based phase change memory for synaptic application

Science.gov (United States)

Ren, Kun; Li, Ruiheng; Chen, Xin; Wang, Yong; Shen, Jiabin; Xia, Mengjiao; Lv, Shilong; Ji, Zhenguo; Song, Zhitang

2018-02-01

The nonlinear resistance change and small bit resolution of phase change memory (PCM) under identical operation pulses will limit its performance as a synaptic device. The octahedral Ti-Te units in Ti-Sb-Te, regarded as nucleation seeds, are degenerated when Ti is bonded with O, causing a slower crystallization and a controllable SET process in PCM cells. A linear resistance change under identical pulses, a resolution of ˜8 bits, and an ON/OFF ratio of ˜102 has been achieved in O-Ti-Sb-Te based PCM, showing its potential application as a synaptic device to improve recognition performance of the neural network.

Dry etching of ferroelectric Bi4-xEuxTi3O12 (BET) thin films

International Nuclear Information System (INIS)

Lim, Kyu-Tae; Kim, Kyoung-Tae; Kim, Dong-Pyo; Kim, Chang-Il

2004-01-01

Bi 4-x Eu x Ti 3 O 12 (BET) thin films were etched by using a inductively coupled Cl 2 /Ar plasma. We obtained a maximum etch rate of 69 nm/min at a gas mixing ratio of Cl 2 (20 %)/Ar (80 %). This result suggests that an effective method for BET etching is chemically assisted physical etching. With increasing coil RF power, the plasma density increases so that the increased reactive free radicals and ions enhance the etch rates of BET, Pt, and SiO 2 . As the dc-bias voltage is increased, the increased ion energy leads to an increased etch rate of BET films. From X-ray photoelectron spectroscopy, the intensities of the Bi-O, the Eu-O, and the Ti-O peaks change with increasing Cl 2 concentration. For a pure Ar plasma, the peak associated with the oxygen-metal (O-M: TiO 2 , Bi 2 O 3 , Eu 2 O 3 ) bond seems to disappear while the pure oxygen peak does not appear. After the BET thin films is etched by using a Cl 2 /Ar plasma, the peak associated with the O-M bond increases slowly, but more quickly than the peak associated with pure oxygen atoms, due to a decrease in the Ar-ion bombardment. These results seem to indicate that Bi and Eu react little with Cl atoms and are removed predominantly by argon-ion bombardment. Also, Ti reacts little with Cl radicals and is mainly removed by chemically assisted physical etching.

Photoluminescence of urea- and urea/rhodamine B-capped TiO{sub 2} nanoparticles

Energy Technology Data Exchange (ETDEWEB)

Gonzalo-Juan, I., E-mail: gonzalo@materials.tu-darmstadt.de; Macé, L.; Tengeler, S.; Mosallem, A.; Nicoloso, N.; Riedel, R.

2016-07-01

Urea- and rhodamine B (RhB)-capped TiO{sub 2} nanoparticles (NPs) have been prepared by solvothermal synthesis and characterized by HRTEM, XRD, FTIR, XPS, optical absorption and photoemission. The urea and urea/RhB ligands are capped to the surface of the TiO{sub 2} NPs for the first time through carbamate bonding. The band gap of TiO{sub 2} is slightly reduced from 3.1 eV to 3.0 eV in the urea capped TiO{sub 2} NPs (TU) and 2.9 eV for the NPs capped with urea/RhB (TUR). The generation of new trapping states in TU and TUR at the conduction band edges (surface oxygen vacancies) has been confirmed by the Urbach law providing tail state energies of 180 meV and 270 meV, respectively. These tail states are considered to be responsible for the strong reduction of the photoluminescence at ≈400 nm and the increased emission at ≈600 nm in TU and TUR. The findings suggest that urea- and RhB-capped TiO{sub 2} NPs could have potential applications as photocatalysts, opto-electronic devices, sensors, biological labels and anti-bacterial agents. - Highlights: • Urea- and urea/rhodamine B (RhB)-capped TiO{sub 2} nanoparticles preparation. • Characterization of optical properties of urea- and urea/rhodamine B (RhB)-capped TiO{sub 2} nanoparticles. • The recombination of electrons and holes is significantly reduced in the capped TiO{sub 2} nanoparticles, in comparison with TiO{sub 2}.

TiO2 and Cu/TiO2 Thin Films Prepared by SPT

Directory of Open Access Journals (Sweden)

S. S. Roy

2015-12-01

Full Text Available Titanium oxide (TiO2 and copper (Cu doped titanium oxide (Cu/TiO2 thin films have been prepared by spray pyrolysis technique. Titanium chloride (TiCl4 and copper acetate (Cu(CH3COO2.H2O were used as source of Ti and Cu. The doping concentration of Cu was varied from 1-10 wt. %. The X-ray diffraction studies show that TiO2 thin films are tetragonal structure and Cu/TiO2 thin films implies CuO has present with monoclinic structure. The optical properties of the TiO2 thin films have been investigated as a function of Cu-doping level. The optical transmission of the thin films was found to increase from 88 % to 94 % with the addition of Cu up to 8 % and then decreases for higher percentage of Cu doping. The optical band gap (Eg for pure TiO2 thin film is found to be 3.40 eV. Due to Cu doping, the band gap is shifted to lower energies and then increases further with increasing the concentration of Cu. The refractive index of the TiO2 thin films is found to be 2.58 and the variation of refractive index is observed due to Cu doped. The room temperature resistivity of the films decreases with increasing Cu doping and is found to be 27.50 - 23.76 W·cm. It is evident from the present study that the Cu doping promoted the thin film morphology and thereby it is aspect for various applications.

TiO2 nanoparticle thin film deposition by matrix assisted pulsed laser evaporation for sensing applications

International Nuclear Information System (INIS)

Caricato, A.P.; Capone, S.; Ciccarella, G.; Martino, M.; Rella, R.; Romano, F.; Spadavecchia, J.; Taurino, A.; Tunno, T.; Valerini, D.

2007-01-01

The MAPLE technique has been used for the deposition of nanostructured titania (TiO 2 ) nanoparticles thin films to be used for gas sensors applications. An aqueous solution of TiO 2 nanoparticles, synthesised by a novel chemical route, was frozen at liquid nitrogen temperature and irradiated with a pulsed ArF excimer laser in a vacuum chamber. A uniform distribution of TiO 2 nanoparticles with an average size of about 10 nm was deposited on Si and interdigitated Al 2 O 3 substrates as demonstrated by high resolution scanning electron microscopy-field emission gun inspection (SEM-FEG). Energy dispersive X-ray (EDX) analysis revealed the presence of only the titanium and oxygen signals and FTIR (Fourier transform infra-red) revealed the TiO 2 characteristic composition and bond. A comparison with a spin coated thin film obtained from the same solution of TiO 2 nanoparticles is reported. The sensing properties of the films deposited on interdigitated substrates were investigated, too

Quasiparticle interfacial level alignment of highly hybridized frontier levels: H2O on TiO2(110).

Science.gov (United States)

Migani, Annapaola; Mowbray, Duncan J; Zhao, Jin; Petek, Hrvoje

2015-01-13

Knowledge of the frontier levels' alignment prior to photoirradiation is necessary to achieve a complete quantitative description of H2O photocatalysis on TiO2(110). Although H2O on rutile TiO2(110) has been thoroughly studied both experimentally and theoretically, a quantitative value for the energy of the highest H2O occupied levels is still lacking. For experiment, this is due to the H2O levels being obscured by hybridization with TiO2(110) levels in the difference spectra obtained via ultraviolet photoemission spectroscopy (UPS). For theory, this is due to inherent difficulties in properly describing many-body effects at the H2O-TiO2(110) interface. Using the projected density of states (DOS) from state-of-the-art quasiparticle (QP) G0W0, we disentangle the adsorbate and surface contributions to the complex UPS spectra of H2O on TiO2(110). We perform this separation as a function of H2O coverage and dissociation on stoichiometric and reduced surfaces. Due to hybridization with the TiO2(110) surface, the H2O 3a1 and 1b1 levels are broadened into several peaks between 5 and 1 eV below the TiO2(110) valence band maximum (VBM). These peaks have both intermolecular and interfacial bonding and antibonding character. We find the highest occupied levels of H2O adsorbed intact and dissociated on stoichiometric TiO2(110) are 1.1 and 0.9 eV below the VBM. We also find a similar energy of 1.1 eV for the highest occupied levels of H2O when adsorbed dissociatively on a bridging O vacancy of the reduced surface. In both cases, these energies are significantly higher (by 0.6 to 2.6 eV) than those estimated from UPS difference spectra, which are inconclusive in this energy region. Finally, we apply self-consistent QPGW (scQPGW1) to obtain the ionization potential of the H2O-TiO2(110) interface.

Thermal characteristics, Raman spectra, optical and structural properties of TiO2-Bi2O3-B2O3-TeO2 glasses

Science.gov (United States)

Gupta, Nupur; Khanna, Atul; Gonzàlez, Fernando; Iordanova, Reni

2017-05-01

Tellurite and borotellurite glasses containing Bi2O3 and TiO2 were prepared and structure-property correlations were carried out by density measurements, X-ray Diffraction (XRD), Differential Scanning Calorimetry (DSC), Raman and UV-visible spectroscopy. Titanium tellurite glasses require high melt-cooling rates and were fabricated by splat quenching. On adding B2O3, the glass forming ability (GFA) enhances, and glasses could be synthesized at lower quenching rates. The density of glasses shows a direct correlation with molecular mass of the constituents. UV-visible studies were used to determine the optical band gap and refractive index. Raman studies found that the co-ordination number of tellurium ions with oxygen (NTe-O) decreases with the increase in B2O3 as well as Bi2O3 content while, TiO2 produce only a small decrease in NTe-O, which explains the lower GFA of titanium tellurite glasses that do not contain Bi2O3 and B2O3. DSC studies show that the glass transition temperature (Tg) increases with B2O3 and TiO2 concentrations and that Tg correlates well with bond enthalpy of the metal oxides.

In silico characterization of nitric oxide adsorption on a magnetic [B{sub 24}N{sub 36} fullerene/(TiO{sub 2}){sub 2}]{sup −} nanocomposite

Energy Technology Data Exchange (ETDEWEB)

Anota, E. Chigo, E-mail: ernesto.chigo@correo.buap.mx [Benemérita Universidad Autónoma de Puebla, Facultad de Ingeniería Química, Ciudad Universitaria, San Manuel, Puebla, Código Postal 72570 (Mexico); Arriagada, D. Cortes [Laboratorio de Química Teórica Computacional (QTC), Pontificia Universidad Católica de Chile, Santiago, Av. Vicuña Mackenna 4860, Macul, Santiago 9900087 (Chile); Hernández, A. Bautista [Benemérita Universidad Autónoma de Puebla, Facultad de Ingeniería, Apdo. Postal J-39, Puebla, Pue., 72570 (Mexico); Castro, M., E-mail: miguel.castro.m@gmail.com [Universidad Nacional Autónoma de México-Departamento de Física y Química Teórica, DEPg-Facultad de Química, México D.F., C.P. 04510 (Mexico)

2017-04-01

Highlights: • Magnetic properties emerges in homonuclear nitrogen bonding [BN]{sup −} fullerene ions. • Adsorption of nitric oxide on magnetic [BNF/(TiO{sub 2}){sub 2}]{sup −} composites using DFT methods. • The stability of the BN fullerene-NO interaction is enhanced by homo-nuclear N bonds. • The nature of the [B{sub 24}N{sub 36}F/TiO{sub 2}]{sup −}-NO interaction, relatively strong and magnetic, may provide protection to the NO molecule. - Abstract: The (TiO{sub 2}){sub 2}{sup −} cluster supported on an magnetic boron nitride [BN]{sup −} fullerene, re-forced with homonuclear nitrogen bonding, fullerene [BNF]{sup −} was studied using density functional theory. Mainly, adsorption of the nitric oxide, NO, molecule on the [BNF/(TiO{sub 2}){sub 2}]{sup −} nanocomposite was studied. Calculations were done by means of the functional developed by Heyd-Scuseria-Ernzerhof, within the generalized gradient approximation. Quantum simulation results reveal chemical type adsorption for the (TiO{sub 2}){sub 2} anion, which is favorably done on an hexagonal face, of 5N1B composition, of the BNF surface, appearing Ti−N and O−B bonding. The [BNF/(TiO{sub 2}){sub 2}]{sup −} nanocomposite is characterized by magnetic semiconductor behavior: the HOMO–LUMO gap is of 0.93 eV and it presents 1.0 magneton bohr, being similar to those of the pristine BNF and (TiO{sub 2}){sub 2} species. Low-reactivity, high polarity and low work function are attributes of this system. Chemisorption occurs for the interaction of NO with [BNF/(TiO{sub 2}){sub 2}]{sup −}, carried out through the (TiO{sub 2}){sub 2} supported cluster. The increase of the polarity for the three BNF/(TiO{sub 2}){sub 2}-NO, BNF/(TiO{sub 2}){sub 2} and BNF systems, suggest improvement in their dispersion as well an in their solubility in aqueous mediums. Moreover, BNF/(TiO{sub 2}){sub 2}-NO presents a reduction of reactivity, as referred to that of pristine fullerene. Functionalization of fullerene

XPS Spectra Analysis of Ti2+, Ti3+ Ions and Dye Photodegradation Evaluation of Titania-Silica Mixed Oxide Nanoparticles

Science.gov (United States)

Chinh, Vu Duc; Broggi, Alessandra; Di Palma, Luca; Scarsella, Marco; Speranza, Giorgio; Vilardi, Giorgio; Thang, Pham Nam

2018-04-01

TiO2-SiO2 mixed oxides have been prepared by the sol-gel technique from tetrabutyl orthotitanate and tetraethyl orthosilicate. The prepared materials were characterized by x-ray diffraction, scanning electron microscopy, energy dispersive x-ray spectroscopy, nitrogen physisorption, Fourier-transform infrared spectroscopy (FT-IR) and x-ray photoelectron spectroscopy (XPS). The results indicate that the TiO2-SiO2 mixed oxides have a large surface area and a nanoscale size. FT-IR spectra show that Ti atoms are bonded to silica by oxygen bridging atoms in Ti-O-Si bonds. The titanium valence states in TiO2-SiO2 mixed oxides were investigated by XPS, and their spectra report the presence of Ti2+ and Ti3+ cations for high silica concentration, suggesting the formation of oxygen vacancies. The photocatalytic activity of the prepared materials has been evaluated for the photodegradation of methylene blue (MB). The mixed oxides were activated by means of a UV light source, and the concentration of MB was monitored by UV-Vis spectroscopy. The synthesized TiO2-SiO2 shows significantly higher MB removal efficiency in comparison with that of the commercial TiO2 Degussa, P25.

PIIID-formed (Ti, O)/Ti, (Ti, N)/Ti and (Ti, O, N)/Ti coatings on NiTi shape memory alloy for medical applications

Energy Technology Data Exchange (ETDEWEB)

Sun Tao, E-mail: taosun@hotmail.com.hk [Department of Mechanical Engineering, University of Hong Kong, Pokfulam Road (Hong Kong); Institute of Microelectronics, Agency for Science, Technology and Research (A-STAR) (Singapore); Wang Langping, E-mail: aplpwang@hit.edu.cn [State Key Lab of Advanced Welding and Joining, Harbin Institute of Technology (China); Wang Min; Tong Howang [Department of Mechanical Engineering, University of Hong Kong, Pokfulam Road (Hong Kong); Lu, William W. [Department of Orthopedics and Traumatology, University of Hong Kong, Sassoon Road (Hong Kong)

2012-08-01

(Ti, O)/Ti, (Ti, N)/Ti and (Ti, O, N)/Ti composite coatings were fabricated on NiTi shape memory alloy via plasma immersion ion implantation and deposition (PIIID). Surface morphology of samples was investigated using atomic force microscopy (AFM) and scanning electron microscopy (SEM). Cross-sectional morphology indicated that the PIIID-formed coatings were dense and uniform. X-ray diffraction (XRD) was used to characterize the phase composition of samples. X-ray photoelectron spectroscopy (XPS) results showed that the surface of coated NiTi SMA samples was Ni-free. Nanoindentation measurements and pin-on-disc tests were carried out to evaluate mechanical properties and wear resistance of coated NiTi SMA, respectively. For the in vitro biological assessment of the composite coatings in terms of cell morphology and cell viability, osteoblast-like SaOS-2 cells and breast cancer MCF-7 cells were cultured on NiTi SMA samples, respectively. SaOS-2 cells attached and spread better on coated NiTi SMA. Viability of MCF-7 cells showed that the PIIID-formed composite coatings were noncytotoxic and coated samples were more biocompatible than uncoated samples. - Highlights: Black-Right-Pointing-Pointer PIIID-formed coatings were fabricated on NiTi SMA to improve its biocompatibility. Black-Right-Pointing-Pointer Microstructure, mechanical properties and biocompatibility of coatings were investigated. Black-Right-Pointing-Pointer All PIIID-formed composite coatings were noncytotoxic and cytocompatible.

Characterization of Al/Ni multilayers and their application in diffusion bonding of TiAl to TiC cermet

International Nuclear Information System (INIS)

Cao, J.; Song, X.G.; Wu, L.Z.; Qi, J.L.; Feng, J.C.

2012-01-01

The Al/Ni multilayers were characterized and diffusion bonding of TiAl intermetallics to TiC cermets was carried out using the multilayers. The microstructure of Al/Ni multilayers and TiAl/TiC cermet joint was investigated. The layered structures consisting of a Ni 3 (AlTi) layer, a Ni 2 AlTi layer, a (Ni,Al,Ti) layer and a Ni diffusion layer were observed from the interlayer to the TiAl substrate. Only one AlNi 3 layer formed at the multilayer/TiC cermet interface. The reaction behaviour of Al/Ni multilayers was characterized by means of differential scanning calorimeter (DSC) and X-ray diffraction. The initial exothermic peak of the DSC curve was formed due to the formation of Al 3 Ni and Al 3 Ni 2 phases. The reaction sequence of the Al/Ni multilayers was Al 3 Ni → Al 3 Ni 2 → AlNi → AlNi 3 and the final products were AlNi and AlNi 3 phases. The shear strength of the joint was tested and the experimental results suggested that the application of Al/Ni multilayers improved the joining quality. - Highlights: ► Diffusion bonding of TiAl to TiC cermet was realized using Al/Ni multilayer. ► The reaction sequence of the Al/Ni multilayers was Al 3 Ni → Al 3 Ni 2 → AlNi → AlNi 3 . ► The interfacial microstructure of the joint was clarified. ► The application of Al/Ni multilayers improved the joining quality.

Study on the water durability of zinc boro-phosphate glasses doped with MgO, Fe2O3, and TiO2

Science.gov (United States)

Hwang, Moon Kyung; Ryu, Bong Ki

2016-07-01

The water durability of zinc boro-phosphate (PZB) glasses with the composition 60P2O5-20ZnO-20B2O3- xMeO ( x = 0, 2, 4, 6 and MeO = MgO, Fe2O3, or TiO2) (mol%) was measured, and PZB glass was studied in terms of its thermal properties, density, and FTIR characteristics. The surface conditions and corrosion byproducts were analyzed using scanning electron microscopy. When MgO, Fe2O3, and TiO2 were doped into the PZB glass, Q2 was decreased and Q1 was increased in the phosphate structure, while the number of BO4 structures increased with increasing MeO content. The density of the PZB glass was increased by the addition of Fe2O3 and TiO2, while the glass transition temperature ( T g ) and dilatometric softening temperature ( T d ) were increased when additional MgO, Fe2O3, and TiO2 were added. From the weight loss analysis (95 ◦ C, 96 h), TiO2 doped glass showed the lowest weight loss (1.70 × 10 -3 g/cm2) while MgO doped glass showed the highest value (2.44 × 10 -3 g/cm2), compared with PZB glass (3.07 × 10 -3 g/cm2). These results were discussed in terms of the Me n+ ions in the glass structure, and their different coordination numbers and bonding strengths.

Fabrication of a TiO2-P25/(TiO2-P25+TiO2 nanotubes junction for dye sensitized solar cells

Directory of Open Access Journals (Sweden)

Nguyen Huy Hao

2016-08-01

Full Text Available The dye sensitized solar cell (DSSC, which converts solar light into electric energy, is expected to be a promising renewable energy source for today's world. In this work, dye sensitized solar cells, one containing a single layer and one containing a double layer, were fabricated. In the double layer DSSC structure, the under-layer was TiO2-P25 film, and the top layer consisted of a mixture of TiO2-P25 and TiO2 nanotubes. The results indicated that the efficiency of the DSSC with the double layer structure was a significant improvement in comparison to the DSSC consisting of only a single film layer. The addition of TiO2-P25 in the top layer caused an improvement in the adsorption of dye molecules on the film rather than on the TiO2 nanotubes only. The presence of the TiO2 nanotubes together with TiO2-P25 in the top layer revealed the enhancement in harvesting the incident light and an improvement of electron transport through the film.

TiO2-TiO2 composite resistive humidity sensor: ethanol crosssensitivity

International Nuclear Information System (INIS)

Ghalamboran, Milad; Saedi, Yasin

2016-01-01

The fabrication method and characterization results of a TiO 2 -TiO 2 composite bead used for humidity sensing along with its negative cross-sensitivity to ethanol vapor are reported. The bead shaped resistive sample sensors are fabricated by the drop-casting of a TiO 2 slurry on two Pt wire segments. The dried bead is pre-fired at 750°C and subsequently impregnated with a Ti-based sol. The sample is ready for characterization after a thermal annealing at 600°C in air. Structurally, the bead is a composite of the micron-sized TiO 2 crystallites embedded in a matrix of nanometric TiO 2 particle aggregates. The performance of the beads as resistive humidity sensors is recorded at room temperature in standard humidity level chambers. Results evince the wide dynamic range of the sensors fabricated in the low relative humidity range. While the sensor conductance is not sensitive to ethanol vapor in dry air, in humid air, sensor's responses are negatively affected by the contaminant. (paper)

Improving the Osteoblast Cell Adhesion on Electron Beam Controlled TiO2 Nanotubes

Directory of Open Access Journals (Sweden)

Sung Wook Yoon

2014-01-01

Full Text Available Here we investigate the osteogenesis and synostosis processes on the surface-modified TiO2 nanotubes via electron beam irradiation. The TiO2 nanotubes studied were synthesized by anodization process under different anodizing voltage. For the anodization voltage of 15, 20, and 25 V, TiO2 nanotubes with diameters of 59, 82, and 105 nm and length of 115, 276, and 310 nm were obtained, respectively. MC3T3-E1 osteoblast cell line was incubated on the TiO2 nanotubes to monitor the change in the cell adhesion before and after the electron beam irradiation. We observe that the electron beam irradiation affects the number of surviving osteoblast cells as well as the cultivation time. In particular, the high adhesion rate of 155% was obtained when the osteoblast cells were cultivated for 2 hours on the TiO2 nanotube, anodized under 20 V, and irradiated with 5,000 kGy of electron beam.

Zirconium doped TiO{sub 2} thin films deposited by chemical spray pyrolysis

Energy Technology Data Exchange (ETDEWEB)

Juma, A. [Laboratory of Thin Film Chemical Technologies, Department of Materials Science, Tallinn University of Technology, Ehitajate tee 5, 19086 Tallinn (Estonia); Department of Physics and Astronomy, Botswana International University of Science and Technology, Private bag 16, Palapye (Botswana); Oja Acik, I., E-mail: ilona.oja@ttu.ee [Laboratory of Thin Film Chemical Technologies, Department of Materials Science, Tallinn University of Technology, Ehitajate tee 5, 19086 Tallinn (Estonia); Oluwabi, A.T.; Mere, A. [Laboratory of Thin Film Chemical Technologies, Department of Materials Science, Tallinn University of Technology, Ehitajate tee 5, 19086 Tallinn (Estonia); Mikli, V.; Danilson, M. [Chair of Semiconductor Materials Technology, Department of Materials Science, Tallinn University of Technology, Ehitajate tee 5, 19086 Tallinn (Estonia); Krunks, M. [Laboratory of Thin Film Chemical Technologies, Department of Materials Science, Tallinn University of Technology, Ehitajate tee 5, 19086 Tallinn (Estonia)

2016-11-30

Highlights: • Mean crystallite size of TiO{sub 2}:Zr film decreases with increasing [Zr] in the solution. • Zr doping supresses the anatase to rutile transformation process in TiO{sub 2} films. • Band gap of TiO{sub 2}:Zr film is 3.4 eV irrespective of the annealing temperature. - Abstract: Chemical spray pyrolysis (CSP) is a flexible deposition technique that allows for mixing of the precursor solutions in different proportions suitable for doping thin films. The CSP method was used to dope TiO{sub 2} thin films with Zr by adding zirconium(IV) acetylacetonate into a solution of titanium(IV) isopropoxide in ethanol stabilized by acetylacetone at [Zr]/[Ti] of 0, 5, 10 and 20 at%. The Zr-doped TiO{sub 2} thin films were uniform and homogeneous showing much smaller grains than the undoped TiO{sub 2} films. Zr stabilized the anatase phase to temperatures above 800 °C depending on Zr concentration in the spray solution. The concentration of Zr determined by XPS was 6.4 at% for the thin film deposited from the 20 at% solution. According to AFM studies, Zr doping decreased the root mean square roughness of TiO{sub 2} film from 5.9 to 1.1 nm. An XRD study of samples with the highest Zr amount showed the ZrTiO{sub 4} phase started forming after annealing at 800 °C. The optical band gap for TiO{sub 2} decreased from 3.3 eV to 3.0 eV after annealing at 800 °C but for the TiO{sub 2}:Zr(20) film it remained at 3.4 eV. The dielectric constant increased by more than four times with Zr-doping and this was associated with the change in the bond formations caused by substitution of Ti by Zr in the lattice.

Microstructural, photocatalysis and electrochemical investigations on CeTi2O6 thin films

International Nuclear Information System (INIS)

Verma, Amita; Goyal, Anshu; Sharma, R.K.

2008-01-01

The properties of sol-gel derived CeTi 2 O 6 thin films deposited using a solution of cerium chloride heptahydrate and titanium propoxide in ethanol are discussed. The effect of annealing temperature on structural, optical, photoluminescence, photocatalysis and electrochemical characteristics has been examined. Lowest annealing temperature for the formation of crystalline CeTi 2 O 6 phase in these samples is identified as 580 deg. C. The optical transmittance of the films is observed to be independent of the annealing temperature. The optical energy bandgap of the 600 deg. C annealed film for indirect transition is influenced by the presence of anatase phase of TiO 2 in its structure. Fourier transform infrared spectroscopy investigations have evidenced increased bond strength of the Ti-O-Ti network in the films as a function of annealing temperature. The photoluminescence intensity of the films has shown dependence on the annealing temperature with the films fired at 450 deg. C exhibiting the maximum photoluminescence activity. The decomposition of methyl orange and eosin (yellow) under UV-visible light irradiation in the presence of crystalline CeTi 2 O 6 films shows the presence of photoactivity in these films. The photocatalytic response of CeTi 2 O 6 films is found to be superior to the TiO 2 films. In comparison to crystalline films, the amorphous films have shown superior electrochemical characteristics. The 500 deg. C annealed amorphous films have exhibited the most appropriate properties for incorporation in electrochromic devices comprising tungsten oxide as the primary electrochromic electrode

Pure rotational spectra of TiO and TiO2 in VY Canis Majoris

Science.gov (United States)

Kamiński, T.; Gottlieb, C. A.; Menten, K. M.; Patel, N. A.; Young, K. H.; Brünken, S.; Müller, H. S. P.; McCarthy, M. C.; Winters, J. M.; Decin, L.

2013-03-01

We report the first detection of pure rotational transitions of TiO and TiO2 at (sub-)millimeter wavelengths towards the red supergiant VY CMa. A rotational temperature, Trot, of about 250 K was derived for TiO2. Although Trot was not well constrained for TiO, it is likely somewhat higher than that of TiO2. The detection of the Ti oxides confirms that they are formed in the circumstellar envelopes of cool oxygen-rich stars and may be the "seeds" of inorganic-dust formation, but alternative explanations for our observation of TiO and TiO2 in the cooler regions of the envelope cannot be ruled out at this time. The observations suggest that a significant fraction of the oxides is not converted to dust, but instead remains in the gas phase throughout the outflow. Based on observations carried out with the Submillimeter Array and IRAM Plateau de Bure Interferometer.Plateau de Bure data (FITS file) is only available at the CDS via anonymous ftp to cdsarc.u-strasbg.fr (130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/551/A113

Crystallographic and infrared spectroscopic study of bond distances in Ln[Fe(CN)6].4H2O (Ln=lanthanide)

International Nuclear Information System (INIS)

Zhou Xianju; Wong, W.-T.; Faucher, Michele D.; Tanner, Peter A.

2008-01-01

Along with crystallographic data of Ln[Fe(CN) 6 ].4H 2 O (Ln=lanthanide), the infrared spectra are reassigned to examine bond length trends across the series of Ln. The changes in mean Ln-O, Ln-N, C≡N and Fe-C distances are discussed and the bond natures of Ln-N and Ln-O are studied by bond length linear or quadratic fitting and comparisons with relevant ionic radii. The two different C≡N bond distances have been simulated by the covalo-electrostatic model. - Graphical abstract: Crystallographic and FTIR data for Ln[Fe(CN) 6 ].4H 2 O enable the changes in Ln-O, Ln-N, C≡N and Fe-C distances to be determined and modeled across the lanthanide series

Discovery of S···C≡N Intramolecular Bonding in a Thiophenylcyanoacrylate-Based Dye: Realizing Charge Transfer Pathways and Dye···TiO ₂ Anchoring Characteristics for Dye-Sensitized Solar Cells

Energy Technology Data Exchange (ETDEWEB)

Cole, Jacqueline M. [Cavendish; ISIS; Argonne National Laboratory, 9700 S. Cass Avenue, Argonne, Illinois 60439, United States; Department; Blood-Forsythe, Martin A. [Cavendish; Lin, Tze-Chia [Cavendish; Pattison, Philip [Swiss; Gong, Yun [Cavendish; Vázquez-Mayagoitia, Álvaro [Argonne National Laboratory, 9700 S. Cass Avenue, Argonne, Illinois 60439, United States; Waddell, Paul G. [Cavendish; Australian Centre for Neutron Scattering, Australian Nuclear Science; Zhang, Lei [Cavendish; Koumura, Nagatoshi [National Institute of Advanced Industrial Science and Technology, 1-1-1 Higashi, Tsukuba, Ibaraki 305-8565, Japan; Mori, Shogo [Division

2017-07-25

Donor-pi-acceptor dyes containing thiophenyl pi-conjugated units and cyanoacrylate acceptor groups are among the best-performing organic chromophores used in dye-sensitized solar cell (DSC) applications. Yet, the molecular origins of their high photovoltaic output have remained unclear until now. This synchrotron-based X-ray diffraction study elucidates these origins for the high-performance thiophenylcyanoacrylate-based dye MK-2 (7.7% DSC device efficiency) and its molecular building block, MK-44. The crystal structures of MK-2 and MK-44 are both determined, while a high-resolution charge-density mapping of the smaller molecule was also possible, enabling the nature of its bonding to be detailed. A strong S center dot center dot center dot C equivalent to N intramolecular interaction is discovered, which bears a bond critical point, thus proving that this interaction should be formally classified as a chemical bond. A topological analysis of the pi-conjugated portion of MK-44 shows that this S center dot center dot center dot C equivalent to N bonding underpins the highly efficient intramolecular charge transfer(ICT) in thiophenylcyanoacrylate dyes. This manifests as two bipartite ICT pathways bearing carboxylate and nitrile end points. In turn, these pathways dictate a preferred COO/CN anchoring mode for the dye as it adsorbs onto TiO2 surfaces, to form the dye TiO2 interface that constitutes the DSC working electrode. These results corroborate a recent proposal that all cyanoacrylate groups anchor onto TiO2 in this COO/CN binding configuration. Conformational analysis of the MK-44 and MK-2 crystal structures reveals that this S center dot center dot center dot C equivalent to N bonding will persist in MK-2. Accordingly, this newly discovered bond affords a rational explanation for the attractive photovoltaic properties of,MK-2. More generally, this study provides the first unequivocal evidence for an S center dot center dot center dot C equivalent to N

Phosphorus doped TiO2 as oxygen sensor with low operating temperature and sensing mechanism

International Nuclear Information System (INIS)

Han, Zhizhong; Wang, Jiejie; Liao, Lan; Pan, Haibo; Shen, Shuifa; Chen, Jianzhong

2013-01-01

Nano-scale TiO 2 powders doped with phosphorus were prepared by sol–gel method. The characterization of the materials was performed by XRD, BET, FT-IR spectroscopy, Zeta potential measurement and XPS analysis. The results indicate that the phosphorus suppresses the crystal growth and phase transformation and, at the same time, increases the surface area and enhances the sensitivity and selectivity for the P-doped TiO 2 oxygen sensors. In this system, the operating temperature is low, only 116 °C, and the response time is short. The spectra of FT-IR and XPS show that the phosphorus dopant presents as the pentavalent-oxidation state in TiO 2 , further phosphorus can connect with Ti 4+ through the bond of Ti-O-P. The positive shifts of XPS peaks indicate that electron depleted layer of P-doped TiO 2 is narrowed compared with that of pure TiO 2 , and the results of Zeta potential illuminate that the density of surface charge carrier is intensified. The adsorptive active site and Lewis acid characteristics of the surface are reinforced by phosphorus doping, where phosphorus ions act as a new active site. Thus, the sensitivity of P-doped TiO 2 is improved, and the 5 mol% P-doped sample has the optimal oxygen sensing properties.

Polyaniline nanowires on TiO2 nano/microfiber hierarchical nano/microstructures: Preparation and their photocatalytic properties

International Nuclear Information System (INIS)

Yu Qiaozhen; Wang Mang; Chen Hongzheng; Dai Zhengwei

2011-01-01

Highlights: → We fabricate PANI nanowire-on-TiO 2 nano/microfiber hierarchical nano/microstructure composite fiber films by electrospinning, calcinations and in situ polymerization. → PANI/TiO 2 composite fiber film exhibits high photocatalytic activity for the degradation of dye MB. → The photocatalytic activity and reusability of PANI/TiO 2 composite fiber film were lower than those of pure TiO 2 fiber film. - Abstract: TiO 2 /PANI composite fiber films were fabricated by electrospinning, calcinations and in situ polymerization. The morphology and structure of the resulting composites were analyzed by scanning electron micrograph, transmission electron micrograph, Fourier transform infrared spectroscopy and X-ray diffraction. It was found that this composite fiber film has a PANI nanowire-on-TiO 2 nano/microfiber hierarchical nano/microstructure. The surface morphology of this hierarchical nano/microstructure was related to the structure of TiO 2 nano/microfiber film, the time and temperature of in situ polymerization. Its photocatalytic property on methylene blue (MB) was studied, and the results showed that TiO 2 /PANI composite fiber film with this hierarchical nano/microstructure exhibited high photocatalytic activity for the degradation of MB under natural light. But both its photocatalytic activity and reusability were lower than those of pure TiO 2 fiber film. To improve the stability and reusability of TiO 2 /PANI composite fiber film, a direct chemical bonding of PANI chains onto TiO 2 surface, such as, the surface-initiated graft polymerization, is a useful method.

Effect of TiO2 on thermal, structural and third-order nonlinear optical properties of Ca-La-B-O glass system

International Nuclear Information System (INIS)

Biswas, Kaushik; Sontakke, Atul D.; Annapurna, K.

2010-01-01

A series of calcium lanthanum metaborate glasses in the composition (wt%) of 23.88CaO-28.33La 2 O 3 -47.79B 2 O 3 modified with TiO 2 up to 20 wt% are prepared by a melt quenching technique to study the influence of TiO 2 on their thermal, structural, linear and nonlinear optical properties. The differential thermal analysis (DTA) studies have demonstrated significant effects due to the presence of TiO 2 on the glass forming ability and crystallization situations. The glass with 15 wt% TiO 2 has achieved a eutectic composition and also exhibited a better glass forming ability among the glasses studied. The FT-IR spectra of these glasses show mainly vibration modes corresponding to stretching of BO 3 trigonal, BO 4 tetrahedral units and of B-O-B bending bonds. At higher concentrations of TiO 2 , development of vibration band around 400 cm -1 has indicated the formation of TiO 6 structural units in the glass network. The red shift of optical absorption edge (UV cutoff) shows a monotonous decrease in direct and indirect optical band gap energies (E opt ) with an increase of TiO 2 content in the glasses based on their absorption spectra. The optical transparency of these glasses is found to be varied from 64 to 87% within the wavelength range 450-1100 nm depending on the TiO 2 content. Besides these studies, linear refractive indices, the nonlinear optical properties of these glasses have also been evaluated.

Topotactic oxidation pathway of ScTiO3 and high-temperature structure evolution of ScTiO3.5 and Sc4Ti3O12-type phases.

Science.gov (United States)

Shafi, Shahid P; Hernden, Bradley C; Cranswick, Lachlan M D; Hansen, Thomas C; Bieringer, Mario

2012-02-06

The novel oxide defect fluorite phase ScTiO(3.5) is formed during the topotactic oxidation of ScTiO(3) bixbyite. We report the oxidation pathway of ScTiO(3) and structure evolution of ScTiO(3.5), Sc(4)Ti(3)O(12), and related scandium-deficient phases as well as high-temperature phase transitions between room temperature and 1300 °Cusing in-situ X-ray diffraction. We provide the first detailed powder neutron diffraction study for ScTiO(3). ScTiO(3) crystallizes in the cubic bixbyite structure in space group Ia3 (206) with a = 9.7099(4) Å. The topotactic oxidation product ScTiO(3.5) crystallizes in an oxide defect fluorite structure in space group Fm3m (225) with a = 4.89199(5) Å. Thermogravimetric and differential thermal analysis experiments combined with in-situ X-ray powder diffraction studies illustrate a complex sequence of a topotactic oxidation pathway, phase segregation, and ion ordering at high temperatures. The optimized bulk synthesis for phase pure ScTiO(3.5) is presented. In contrast to the vanadium-based defect fluorite phases AVO(3.5+x) (A = Sc, In) the novel titanium analogue ScTiO(3.5) is stable over a wide temperature range. Above 950 °C ScTiO(3.5) undergoes decomposition with the final products being Sc(4)Ti(3)O(12) and TiO(2). Simultaneous Rietveld refinements against powder X-ray and neutron diffraction data showed that Sc(4)Ti(3)O(12) also exists in the defect fluorite structure in space group Fm3m (225) with a = 4.90077(4) Å. Sc(4)Ti(3)O(12) undergoes partial reduction in CO/Ar atmosphere to form Sc(4)Ti(3)O(11.69(2)).

Solid-State Synthesis and Photocatalytic Activity of Polyterthiophene Derivatives/TiO2 Nanocomposites

Directory of Open Access Journals (Sweden)

Ruxangul Jamal

2014-05-01

Full Text Available Poly(3,4-propylenedioxy-2,2':5',2"-terthiophene/TiO2 and poly(3,4-(2,2-dimethylenepropylenedioxy-2,2':5',2"-terthiophene/TiO2 nanocomposites were synthesized by a simple solid-state method. Additionally, the poly(3,4-propylenedioxy thiophene/TiO2 and poly(3,4-2,2-dimethylenepropylenedioxythiophene/TiO2 nanocomposites were synthesized in a similar manner for comparison. The structure and morphology were characterized by Fourier transform infrared (FTIR, ultraviolet-visible (UV-Vis absorption spectroscopy, X-ray diffraction (XRD and transmission electron microscopy (TEM. The photocatalytic activities of the nanocomposites were examined through the degradation processes of a methylene blue (MB solution under UV light and sunlight irradiation. The results of FTIR and UV-Vis spectra showed that the composites were successfully synthesized by solid-state method and the poly(3,4-propylenedioxy-2,2':5',2"-terthiophene/TiO2 and poly(3,4-(2,2-dimethylenepropylenedioxy-2,2':5',2"-terthiophene/TiO2 nanocomposite had a higher oxidation degree and conjugation length than others. The results also indicated that the TiO2 had no effect on the crystallinity of composites, but was well embedded in the polymer matrix. Additionally, the highest degradation efficiency of 90.5% occurred in the case of the poly(3,4-propylenedioxy-2,2':5',2"-terthiophene/TiO2 nanocomposite.

Reaction-assisted diffusion bonding of TiAl alloy to steel

Energy Technology Data Exchange (ETDEWEB)

Simões, S., E-mail: ssimoes@fe.up.pt [CEMUC, Department of Metallurgical and Materials Engineering, University of Porto, R. Dr. Roberto Frias, 4200-465 Porto (Portugal); Viana, F. [CEMUC, Department of Metallurgical and Materials Engineering, University of Porto, R. Dr. Roberto Frias, 4200-465 Porto (Portugal); Ramos, A.S.; Vieira, M.T. [CEMUC, Department of Mechanical Engineering, University of Coimbra, R. Luís Reis Santos, 3030-788 Coimbra (Portugal); Vieira, M.F. [CEMUC, Department of Metallurgical and Materials Engineering, University of Porto, R. Dr. Roberto Frias, 4200-465 Porto (Portugal)

2016-03-01

The dissimilar joining of TiAl to AISI 310 stainless steel by a reaction-assisted diffusion bonding process, using Ni/Al nanolayers as an interlayer, was investigated in the present work. The Ni and Al alternated nanolayers were deposited by d.c. magnetron sputtering onto the base materials, with a bilayer thickness of 14 nm. Joining experiments were performed at 800 °C for 60 min with compressive stress of 25 and 50 MPa. The effectiveness of the interlayer on the bonding process was assessed by microstructural characterization of the interface and by mechanical tests. Diffusion bonded joints were characterized by scanning electron microscopy (SEM), electron backscatter diffraction (EBSD), transmission electron microscopy (TEM), high resolution transmission electron microscopy (HRTEM), scanning transmission electron microscopy (STEM) and analyzed by energy dispersive X-ray spectroscopy (EDS) in SEM and TEM and Fast Fourier Transform (FFT). The thickness of the interface region, together with its microstructural and mechanical characteristics, is affected by the use of Ni/Al multilayers; which promote joints with lower hardness values, closer to the values of the base materials, and exhibit higher shear strength. - Highlights: • Dissimilar joining by a reaction-assisted diffusion bonding were studied. • Ni/Al nanolayers allows join TiAl to steel in less demanding processing conditions. • The microstructural and mechanical characterization of the joints were investigated. • The fracture occurring in the TiAl base material attests to the sound joining. • Shear strength value decreases for joints with base materials without nanolayers.

Enhancement of mechanical strength of TiO2/high-density polyethylene composites for bone repair with silane-coupling treatment

International Nuclear Information System (INIS)

Hashimoto, Masami; Takadama, Hiroaki; Mizuno, Mineo; Kokubo, Tadashi

2006-01-01

Mechanical properties of composites made up of high-density polyethylene (HDPE) and silanated TiO 2 particles for use as a bone-repairing material were investigated in comparison with those of the composites of HDPE with unsilanized TiO 2 particles. The interfacial morphology and interaction between silanated TiO 2 and HDPE were analyzed by means of Fourier transform infrared (FT-IR) spectroscopy and scanning electron microscopy (SEM). The absorption in spectral bands related to the carboxyl bond in the silane-coupling agent, the vinyl group in the HDPE, and the formation of the ether bond was studied in order to assess the influence of the silane-coupling agent. The SEM micrograph showed that the 'bridging effect' between HDPE and TiO 2 was brought about by the silane-coupling agent. The use of the silane-coupling agent and the increase of the hot-pressing pressure for shaping the composites facilitated the penetration of polymer into cavities between individual TiO 2 particles, which increased the density of the composite. Therefore, mechanical properties such as bending yield strength and Young's modulus increased from 49 MPa and 7.5 GPa to 65 MPa and 10 GPa, respectively, after the silane-coupling treatment and increase in the hot-pressing pressure

Comparing Pt/SrTiO3 to Rh/SrTiO3 for hydrogen photocatalytic production from ethanol

KAUST Repository

Wahab, A. K.; Odedairo, T.; Labis, J.; Hedhili, Mohamed N.; Delavar, A.; Idriss, H.

2013-01-01

Photocatalytic hydrogen production from ethanol as an example of biofuel is studied over 0.5 wt% Rh/SrTiO3 and 0.5 wt% Pt/SrTiO3 perovskite materials. The rate of hydrogen production, rH2, over Pt/SrTiO3 is found to be far higher than that observed over Rh/SrTiO3 (4 × 10−6 mol of H2 g catal. −1 min−1 (1.1 × 10−6 mol of H2 m catal. −2 min−1) compared to 0.7 × 10−6 mol of H2 g catal. −1 min−1 (5.5 × 10−8 mol of H2 m catal. −2 min−1), respectively, under UV excitation with a flux equivalent to that from the sun light (ca. 1 mW cm−2). Analyses of the XPS Rh3d and XPS Pt4f indicate that Rh is mainly present in its ionic form (Rh3+) while Pt is mainly present in its metallic form (Pt0). A fraction of the non-metallic state of Rh in the catalyst persisted even after argon ion sputtering. The tendency of Rh to be oxidized compared to Pt might be the reason behind the lower activity of the former compared to the later. On the contrary, a larger amount of methane are formed on the Rh containing catalyst compared to that observed on the Pt containing catalyst due to the capacity of Rh to break the carbon–carbon bond of the organic compound.

Comparing Pt/SrTiO3 to Rh/SrTiO3 for hydrogen photocatalytic production from ethanol

KAUST Repository

Wahab, A. K.

2013-08-13

Photocatalytic hydrogen production from ethanol as an example of biofuel is studied over 0.5 wt% Rh/SrTiO3 and 0.5 wt% Pt/SrTiO3 perovskite materials. The rate of hydrogen production, rH2, over Pt/SrTiO3 is found to be far higher than that observed over Rh/SrTiO3 (4 × 10−6 mol of H2 g catal. −1 min−1 (1.1 × 10−6 mol of H2 m catal. −2 min−1) compared to 0.7 × 10−6 mol of H2 g catal. −1 min−1 (5.5 × 10−8 mol of H2 m catal. −2 min−1), respectively, under UV excitation with a flux equivalent to that from the sun light (ca. 1 mW cm−2). Analyses of the XPS Rh3d and XPS Pt4f indicate that Rh is mainly present in its ionic form (Rh3+) while Pt is mainly present in its metallic form (Pt0). A fraction of the non-metallic state of Rh in the catalyst persisted even after argon ion sputtering. The tendency of Rh to be oxidized compared to Pt might be the reason behind the lower activity of the former compared to the later. On the contrary, a larger amount of methane are formed on the Rh containing catalyst compared to that observed on the Pt containing catalyst due to the capacity of Rh to break the carbon–carbon bond of the organic compound.

Photocatalytic degradation of water surface oils by CoPcS-TiO2-beads and TiO2-beads%CoPcS/TiO2/beads及TiO2/beads光催化降解水面浮油

Institute of Scientific and Technical Information of China (English)

张晓叶; 闰永胜; 孔峰; 赵瑞平; 陈林; 钱华伟

2008-01-01

以钛酸四丁酯为原料,空心玻璃微珠(beads)为载体,采用溶胶一凝胶法制备出TiO2/beads光催化剂,用浸渍法制备出CoPcS/TiO2/beads新型光催化剂.研究了利用TiO2/beads及CoPcS/TiO2/beads光催化剂降解水面漂浮植物油的最优条件.结果表明:(1)溶胶-凝胶法制备TiO2/beads的最佳条件为:空心玻璃微珠浸渍3次,450～550℃下焙烧2 h.用CoPcS对TiO2/beads进行改性时,TiO2/beads的最1圭浸渍时间为30 min.(2)在中性或酸性条件下,375 W中压汞灯光照2～3 h,TiO2/eads与CoPcS/TiO2/beads的最佳用量分别为3 g和1 g(植物油3 g),在此条件下,植物油的去除率都高达90%.(3)微量H2O2对TiO2/beads和CoPcS/TiO2/beads的光催化活性都有很大的提高.对于TiO2/beads催化剂,H2O2的最佳用量为5～11 mmol/L;对于CoPcS/TiO2/beads催化剂,H2O2的最佳用量为5～30 mmol/L.(4)新型光催化剂CoPcS/TiO2/aeads比TiO2/beads具有更好的除油性能.

Thermo-selective Tm(x)Ti(1-x)O(2-x/2) nanoparticles: from Tm-doped anatase TiO2 to a rutile/pyrochlore Tm2Ti2O7 mixture. An experimental and theoretical study with a photocatalytic application.

Science.gov (United States)

Navas, Javier; Sánchez-Coronilla, Antonio; Aguilar, Teresa; De los Santos, Desireé M; Hernández, Norge C; Alcántara, Rodrigo; Fernández-Lorenzo, Concha; Martín-Calleja, Joaquín

2014-11-07

This is an experimental and theoretical study of thulium doped TiO2 nanoparticles. From an experimental perspective, a method was used to synthesize thulium-doped TiO2 nanoparticles in which Tm(3+) replaces Ti(4+) in the lattice, which to our knowledge has neither been reported nor studied theoretically so far. Different proportions of anatase and rutile phases were obtained at different annealing temperatures, and XRD and Raman spectroscopy also revealed the presence of a pyrochlore phase (Tm2Ti2O7) at 1173 K. Thus, the structure of the Tm-doped nanoparticles was thermally-controlled. Furthermore, XPS showed the presence of Tm(3+) in the samples synthesized, which produces oxygen vacancies to maintain the local neutrality in the lattice. The presence of Tm(3+) in the samples led to changes in the UV-Vis absorption spectra, so they showed photoluminescence properties and new states in the band gap, which produce a new lower energy electronic transition than the main TiO2 one. Periodic DFT calculations were performed to understand the experimentally produced structures. The production of oxygen vacancies was analysed and the changes generated in the structure were fully detailed. The DOS and PDOS analyses confirmed the experimental results obtained using UV-Vis spectroscopy, and showed that the new electronic states in the band gap are due to interactions of the f state of Tm and the p state of O. Likewise, the charge study and the ELF analysis indicate that when Tm is introduced into the TiO2 structure, the Ti-O bond around the oxygen vacancy is strengthened. Finally, an example of a photocatalytic application was developed to show the high efficiency of the samples due to the heterojunction in the interfaces of the phases in the samples, which improved the charge separation and the good charge carrier mobility due to the presence of the pyrochlore phase, as was also shown theoretically.

Fabrication and characterization of laminated Ti-(TiB+La2O3/Ti composite

Directory of Open Access Journals (Sweden)

Yuanfei Han

2015-10-01

Full Text Available The incorporation of ceramic particulate reinforcements into titanium alloys can improve the specific strength and specific stiffness, while inevitably reduce the plasticity and ductility. In this study, in situ synthesized multilayer Ti-(TiB+La2O3/Ti composite was designed by learning from the microstructure of nature biological materials with excellent mechanical properties. The Ti-(TiB+La2O3/Ti composite with unique characteristic of laminated structure was prepared by combined powder metallurgy and hot rolling. The method has the synthesize advantages with in-situ reaction of Ti and LaB6 at high temperature and controllability of reinforcements size and constituent phases in composites. The result shows that the pores in the as sintered laminated structure composite completely disappeared after hot rolling at 1050 °C. The agglomerated reinforcement particles were well dispersed and distributed uniformly along the rolling direction. The thickness of pure Ti layer and (TiB+La2O3/Ti composite layer decreased from 1 mm to about 200 μm. Meanwhile, the grains size was refined obviously after rolling deformation. The room temperature tensile test indicates that the elongation of the laminated Ti-(TiB+La2O3/Ti composite improved from 13% to 17% in comparison with the uniform (TiB+La2O3/Ti composite, while the tensile strength had little change. It provides theoretical and experimental basis for fabricating the novel high performance laminated Ti-(TiB+La2O3/Ti composites.

Highly piezoelectric BaTiO3 nanorod bundle arrays using epitaxially grown TiO2 nanomaterials.

Science.gov (United States)

Jang, Seon-Min; Yang, Su Chul

2018-06-08

Low-dimensional piezoelectric nanostructures such as nanoparticles, nanotubes, nanowires, nanoribbons and nanosheets have been developed for potential applications as energy harvesters, tunable sensors, functional transducers and low-power actuators. In this study, lead-free BaTiO 3 nanorod bundle arrays (NBA) with highly piezoelectric properties were successfully synthesized on fluorine-doped tin oxide (FTO) substrate via a two-step process consisting of TiO 2 epitaxial growth and BaTiO 3 conversion. Through the TiO 2 epitaxial growth on FTO substrate, (001) oriented TiO 2 nanostructures formed vertically-aligned NBA with a bundle diameter of 80 nm and an aspect ratio of six. In particular, chemical etching of the TiO 2 NBA was conducted to enlarge the surface area for effective Ba 2+ ion diffusion during the perovskite conversion process from TiO 2 to BaTiO 3 . The final structure of perovskite BaTiO 3 NBA was found to exhibit a feasible piezoelectric response of 3.56 nm with a clear phase change of 180° from the single BaTiO 3 bundle, by point piezoelectric forced microscopy (PFM) analysis. Consequently, highly piezoelectric NBA could be a promising nanostructure for various nanoscale electronic devices.

Highly piezoelectric BaTiO3 nanorod bundle arrays using epitaxially grown TiO2 nanomaterials

Science.gov (United States)

Jang, Seon-Min; Yang, Su Chul

2018-06-01

Low-dimensional piezoelectric nanostructures such as nanoparticles, nanotubes, nanowires, nanoribbons and nanosheets have been developed for potential applications as energy harvesters, tunable sensors, functional transducers and low-power actuators. In this study, lead-free BaTiO 3 nanorod bundle arrays (NBA) with highly piezoelectric properties were successfully synthesized on fluorine-doped tin oxide (FTO) substrate via a two-step process consisting of TiO2 epitaxial growth and BaTiO3 conversion. Through the TiO2 epitaxial growth on FTO substrate, (001) oriented TiO2 nanostructures formed vertically-aligned NBA with a bundle diameter of 80 nm and an aspect ratio of six. In particular, chemical etching of the TiO2 NBA was conducted to enlarge the surface area for effective Ba2+ ion diffusion during the perovskite conversion process from TiO2 to BaTiO3. The final structure of perovskite BaTiO3 NBA was found to exhibit a feasible piezoelectric response of 3.56 nm with a clear phase change of 180° from the single BaTiO3 bundle, by point piezoelectric forced microscopy (PFM) analysis. Consequently, highly piezoelectric NBA could be a promising nanostructure for various nanoscale electronic devices.

Optimization of time on CF_4/O_2 etchant for inductive couple plasma reactive ion etching of TiO_2 thin film

International Nuclear Information System (INIS)

Adzhri, R.; Fathil, M. F. M.; Ruslinda, A. R.; Gopinath, Subash C. B.; Voon, C. H.; Foo, K. L.; Nuzaihan, M. N. M.; Azman, A. H.; Zaki, M.; Arshad, M. K. Md.; Hashim, U.; Ayub, R. M.

2016-01-01

In this work, we investigate the optimum etching of titanium dioxide (TiO_2) using inductive couple plasma reactive ion etching (ICP-RIE) on our fabricated devices. By using a combination of CF_4/O_2 gases as plasma etchant with ratio of 3:1, three samples of TiO_2 thin film were etched with different time duration of 10 s, 15 s and 20 s. The ion bombardment of CF_4 gases with plasma enhancement by O_2 gas able to break the oxide bond of TiO_2 and allow anisotropic etch profile with maximum etch rate of 18.6 nm/s. The sample was characterized by using optical profilometer to determine the depth of etched area and scanning electron microscopy (SEM) for etch profile characterization.

Effect of photocatalytic reduction of carbon dioxide by N-Zr co-doped nano TiO2.

Science.gov (United States)

Zhang, Ru; Wang, Li; Kang, Zhuo; Li, Qiang; Pan, Huixian

2017-11-01

Modified sol-gel method was adopted to prepare TiO 2 , Zr-TiO 2 and N/Zr-TiO 2 composite catalyst. The as-synthesized photocatalysts were characterized by X-ray diffraction, scanning electron microscopy, X-ray photoelectron spectroscopy, Brunner- Emmet- Teller measurement and UV-Vis diffuse reflectance spectroscopy. And the photocatalytic performance toward CO 2 reduction was evaluated under ultraviolet light. The catalyst particles were demonstrated in the nanometer level size. When N and Zr are co-doped, on the one hand, Ti 4+ can be replaced by Zr 4  +, which leads to lattice distortion and inhibits electron-hole recombination. On the other hand, N enters into TiO 2 lattice gap to form O-Ti-N bond structure, and partial Ti 4+ are reduced to Ti 3+ . Compared with pristine TiO 2 , the specific surface area and the band gap of N/Zr-TiO 2 were improved and reduced, respectively. The N and Zr synergistically contribute to the obviously strengthened absorption intensity in visible region, as well as significantly improved photocatalytic activity. In the gas phase reactor, when the calcination temperature was 550°C, 0.125N/0.25Zr-TiO 2 composite performed the highest photocatalytic activity UV irradiation for 8 h, and the corresponding CH 4 yield was 11.837 µmol/g, which was 87.8% higher than that of pristine TiO 2 . For the visible light, the CH 4 yield was 9.003 µmol/g after 8 h irradiation, which was 83.9% higher than that of pristine TiO 2 .

Anchoring a uniform TiO{sub 2} layer on graphene oxide sheets as an efficient visible light photocatalyst

Energy Technology Data Exchange (ETDEWEB)

Cong, Ye, E-mail: congye626@126.com [Hubei Province Key Laboratory of Coal Conversion and New Carbon Materials, Wuhan University of Science and Technology, Wuhan, Hubei 430081 (China); Long, Mei; Cui, Zhengwei [Hubei Province Key Laboratory of Coal Conversion and New Carbon Materials, Wuhan University of Science and Technology, Wuhan, Hubei 430081 (China); Li, Xuanke [Hubei Province Key Laboratory of Coal Conversion and New Carbon Materials, Wuhan University of Science and Technology, Wuhan, Hubei 430081 (China); Hubei Province Key Laboratory of High Temperature Ceramic and Refractory, Wuhan University of Science and Technology, Wuhan, Hubei 430081 (China); Dong, Zhijun; Yuan, Guanming; Zhang, Jiang [Hubei Province Key Laboratory of Coal Conversion and New Carbon Materials, Wuhan University of Science and Technology, Wuhan, Hubei 430081 (China)

2013-10-01

TiO{sub 2}–graphene oxide (GO) was successfully prepared by a two-step approach including the in situ growth of a uniform TiC layer on graphene oxide sheets and subsequently oxidation conversion of TiC to anatase TiO{sub 2}. The as-prepared composites were characterized by X-ray diffraction, scanning electron microscopy, transmission electron microscopy, Raman spectroscopy and X-ray photoelectron spectroscopy. The photocatalytic activity was evaluated by degradation of methylene blue (MB) under visible light irradiation. The results suggest that TiO{sub 2}–GO keep the similar morphology with the pristine GO sheets and the nanosize anatase TiO{sub 2} particles distribute uniformly and densely on the surface of GO sheets. TiO{sub 2} particles contact closely with GO via Ti-O-C bonds. The presence of GO provides a good support substrate and enhances the adsorption capacity and photo-degradation ability of the composite photocatalyst. And by adjusting the molar ratio of GO and titanium powder in the molten salt process, TiO{sub 2}–GO nanocomposites with controllable contents of GO and TiO{sub 2}, good adsorption capacity and excellent photo-degradation ability can be obtained.

Geometry-dependent DNA-TiO2 immobilization mechanism: A spectroscopic approach

Science.gov (United States)

Silva-Moraes, M. O.; Garcia-Basabe, Y.; de Souza, R. F. B.; Mota, A. J.; Passos, R. R.; Galante, D.; Fonseca Filho, H. D.; Romaguera-Barcelay, Y.; Rocco, M. L. M.; Brito, W. R.

2018-06-01

DNA nucleotides are used as a molecular recognition system on electrodes modified to be applied in the detection of various diseases, but immobilization mechanisms, as well as, charge transfers are not satisfactorily described in the literature. An electrochemical and spectroscopic study was carried out to characterize the molecular groups involved in the direct immobilization of DNA structures on the surface of nanostructured TiO2 with the aim of evaluating the influence of the geometrical aspects. X-ray photoelectron spectroscopy at O1s and P2p core levels indicate that immobilization of DNA samples occurs through covalent (Psbnd Osbnd Ti) bonds. X-ray absorption spectra at the Ti2p edge reinforce this conclusion. A new species at 138.5 eV was reported from P2p XPS spectra analysis which plays an important role in DNA-TiO2 immobilization. The Psbnd Osbnd Ti/Osbnd Ti ratio showed that quantitatively the DNA immobilization mechanism is dependent on their geometry, becoming more efficient for plasmid ds-DNA structures than for PCR ds-DNA structures. The analysis of photoabsorption spectra at C1s edge revealed that the molecular groups that participate in the C1s → LUMO electronic transitions have different pathways in the charge transfer processes at the DNA-TiO2 interface. Our results may contribute to additional studies of immobilization mechanisms understanding the influence of the geometry of different DNA molecules on nanostructured semiconductor and possible impact to the charge transfer processes with application in biosensors or aptamers.

Mechanochemical synthesis of TiO2/NiFe2O4 magnetic catalysts for operation under RF field

International Nuclear Information System (INIS)

Houlding, Thomas K.; Gao, Pengzhao; Degirmenci, Volkan; Tchabanenko, Kirill; Rebrov, Evgeny V.

2015-01-01

Highlights: • Novel NiFe 2 O 4 –TiO 2 composite magnetic catalysts have been prepared by mechanochemical synthesis. • The synthesis time of 30 min provides the highest specific absorption rate (SAR) in RF heating. • Formation of NiTiO 3 phase during calcination decreases the SAR of the catalysts. • High stability of the NiFe 2 O 4 –TiO 2 catalyst was observed in a continuous amide bond synthesis under RF heating. - Abstract: Composite NiFe 2 O 4 –TiO 2 magnetic catalysts were prepared by mechanochemical synthesis from a mixture of titania supported nickel ferrite nanoparticles and P25 titania (Evonic). The former provides fast and efficient heating under radiofrequency field, while the latter serves as an active catalyst or catalyst support. The highest heating rate was observed over a catalyst prepared for a milling time of 30 min. The catalytic activity was measured over the sulfated composite catalysts in the condensation of aniline and 3-phenylbutyric acid in a stirred tank reactor and in a continuous RF heated flow reactor in the 140–170 °C range. The product yield of 47% was obtained over the sulfated P25 titania catalyst in the flow reactor

Electronic properties and surface reactivity of SrO-terminated SrTiO3 and SrO-terminated iron-doped SrTiO3.

Science.gov (United States)

Staykov, Aleksandar; Tellez, Helena; Druce, John; Wu, Ji; Ishihara, Tatsumi; Kilner, John

2018-01-01

Surface reactivity and near-surface electronic properties of SrO-terminated SrTiO 3 and iron doped SrTiO 3 were studied with first principle methods. We have investigated the density of states (DOS) of bulk SrTiO 3 and compared it to DOS of iron-doped SrTiO 3 with different oxidation states of iron corresponding to varying oxygen vacancy content within the bulk material. The obtained bulk DOS was compared to near-surface DOS, i.e. surface states, for both SrO-terminated surface of SrTiO 3 and iron-doped SrTiO 3 . Electron density plots and electron density distribution through the entire slab models were investigated in order to understand the origin of surface electrons that can participate in oxygen reduction reaction. Furthermore, we have compared oxygen reduction reactions at elevated temperatures for SrO surfaces with and without oxygen vacancies. Our calculations demonstrate that the conduction band, which is formed mainly by the d-states of Ti, and Fe-induced states within the band gap of SrTiO 3 , are accessible only on TiO 2 terminated SrTiO 3 surface while the SrO-terminated surface introduces a tunneling barrier for the electrons populating the conductance band. First principle molecular dynamics demonstrated that at elevated temperatures the surface oxygen vacancies are essential for the oxygen reduction reaction.

Direct in situ activation of Ag{sup 0} nanoparticles in synthesis of Ag/TiO{sub 2} and its photoactivity

Energy Technology Data Exchange (ETDEWEB)

Jaafar, N.F. [Department of Chemistry, Faculty of Science, Universiti Teknologi Malaysia, 81310 UTM Johor Bahru, Johor (Malaysia); Jalil, A.A., E-mail: aishah@cheme.utm.my [Institute of Hydrogen Economy, Universiti Teknologi Malaysia, 81310 UTM Johor Bahru, Johor (Malaysia); Department of Chemical Engineering, Faculty of Chemical Engineering, Universiti Teknologi Malaysia, 81310 UTM Johor Bahru, Johor (Malaysia); Triwahyono, S. [Department of Chemistry, Faculty of Science, Universiti Teknologi Malaysia, 81310 UTM Johor Bahru, Johor (Malaysia); Ibnu Sina Institute for Fundamental Science Studies, Universiti Teknologi Malaysia, 81310 UTM Johor Bahru, Johor (Malaysia); Efendi, J. [Department of Chemistry, Universitas Negeri Padang, Jl. Prof. Hamka, Air Tawar, Padang, West Sumatera (Indonesia); Mukti, R.R. [Division of Inorganic and Physical Chemistry, Faculty of Mathematics and Natural Science, Institut Teknologi Bandung, Jl Ganesha No. 10, Bandung 40132 (Indonesia); Jusoh, R.; Jusoh, N.W.C. [Department of Chemical Engineering, Faculty of Chemical Engineering, Universiti Teknologi Malaysia, 81310 UTM Johor Bahru, Johor (Malaysia); Karim, A.H. [Department of Chemistry, Faculty of Science, Universiti Teknologi Malaysia, 81310 UTM Johor Bahru, Johor (Malaysia); Salleh, N.F.M. [Department of Chemical Engineering, Faculty of Chemical Engineering, Universiti Teknologi Malaysia, 81310 UTM Johor Bahru, Johor (Malaysia); Suendo, V. [Division of Inorganic and Physical Chemistry, Faculty of Mathematics and Natural Science, Institut Teknologi Bandung, Jl Ganesha No. 10, Bandung 40132 (Indonesia)

2015-05-30

Graphical abstract: - Highlights: • Ag{sup 0} loaded on TiO{sub 2} was prepared by a direct in situ electrochemical method. • 5 wt% Ag–TiO{sub 2} demonstrated the best photocatalytic degradation of 2-CP. • Isomorphous substitution of Ag with Ti occurred to form Ti−O−Ag bonds. • Ag{sup 0} and oxygen vacancies trapped electrons to enhance e–H{sup +} separation. • Substitution of Ag in the TiO{sub 2} structure decreased the number of oxygen vacancies. - Abstract: Metallic Ag nanoparticles (Ag{sup 0}) were successfully activated using a direct in situ electrochemical method before being supported on TiO{sub 2}. Catalytic testing showed that 5 wt% Ag–TiO{sub 2} gave the highest photodegradation (94%) of 50 mg L{sup −1} 2-chlorophenol (2-CP) at pH 5 using 0.375 g L{sup −1} catalyst within 6 h, while under similar conditions, 1 wt% and 10 wt% Ag–TiO{sub 2} only gave 75% and 78% degradation, respectively. Characterization results illustrated that the photoactivity was affected by the amount of Ag{sup 0} and oxygen vacancies which act as an electrons trap to enhance the electron–hole separation. While, the Ag−O−Ti bonds formation reduced the photoactivity. The degradation followed a pseudo-first order Langmuir–Hinshelwood model where adsorption was the controlling step. Study on the effect of scavengers showed that the hole (H{sup +}) and hydroxyl radical (OH·) play important roles in the photodegradation. The regenerated photocatalyst was still stable after five cycling runs.

Synthesis of nano-TiO{sub 2}/diatomite composite and its photocatalytic degradation of gaseous formaldehyde

Energy Technology Data Exchange (ETDEWEB)

Zhang, Guangxin; Sun, Zhiming, E-mail: zhimingsun@cumtb.edu.cn; Duan, Yongwei; Ma, Ruixin; Zheng, Shuilin, E-mail: shuilinzheng8@gmail.com

2017-08-01

Highlights: • TiO{sub 2}/diatomite composite was synthesized by hydrolysis deposition method. • The composite displayed higher photocatalytic performance for formaldehyde. • The dispersion effect of diatomite was a key factor for high photoactivity. • The composite is a promising photocatalyst for the indoor air purification. - Abstract: The TiO{sub 2}/diatomite composite was synthesized through a mild hydrolysis of titanyl sulfate. The prepared composite was characterized by X-ray diffraction, N{sub 2} adsorption–desorption, scanning electron microscopy, transmission electron microscopy, X-ray photoelectron spectroscopy and UV–vis diffused reflectance spectroscopy. The results demonstrate that the anatase TiO{sub 2} nanopartilces anchored on the surface of diatomite with Ti–O–Si bonds between diatomite and TiO{sub 2}. The photodegradation of gaseous formaldehyde under UV irradiation by the TiO{sub 2}/diatomite composite was studied under various operating conditions, including relative humidity, illumination intensity and catalyst amount, which have significant influence on the degradation process. The TiO{sub 2}/diatomite composite exhibited better photocatalytic activity than pure TiO{sub 2}, which could be attributed to the favorable nanoparticles dispersibility and strong formaldehyde adsorption capacity. In addition, the composite exhibited outstanding reusability over five cycles. The TiO{sub 2}/diatomite composite shows great promising application foreground in formaldehyde degradation.

Structural, electronic and elastic properties of the cubic CaTiO3 under pressure: A DFT study

Directory of Open Access Journals (Sweden)

Saad Tariq

2015-07-01

Full Text Available Using highly accurate FP-LAPW method with GGA approximation structural, electronic and elastic properties of cubic CaTiO3 have been calculated from 0-120 GPa range of pressure. It is observed that lattice constant, bond length and anisotropy factor decrease with increase in pressure. Also the brittle nature and indirect band-gap of the compound become ductile and direct band-gap respectively at 120 GPa. Moduli of elasticity, density of the material, Debye temperature and wave elastic wave velocities increase with increase in pressure. Spin dependent DOS’s plots show invariant anti-ferromagnetic nature of the compound under pressure. Our calculated results are in good agreement with available theoretical and experimental results.

Characterization studies of β-Ti3O5 and λ-Ti3O5 nanoparticles

Energy Technology Data Exchange (ETDEWEB)

Tasca, Kelin Regina; Giles, Carlos, E-mail: kelinregina@gmail.com [Universidade Estadual de Campinas (UNICAMP), SP (Brazil). Instituto de Fisica Gleb Wataghin

2016-07-01

Full text: Recently, a new phase of Ti3O5 with properties of a metallic conductor and thermodynamically stable at room temperature due to nanoscale effects was reported. The new phase, namely λ-Ti3O5, presents a monoclinic structure with characteristics of a near-metallic conductor. At room temperature a photoreversible phase transition between λ-Ti3O5 and the conventional semiconductor phase, β-Ti3O5, is induced by light excitation. The thermodynamic analysis suggests that the photoinduced metal-semiconductor phase transition is a result of a transition from λ-Ti3O5, a metastable phase thermodynamically trapped at a local energy-minimum state, to a truly stable phase β-Ti3O5, by irradiation of a pulsed laser light. The direction of the photoinduced phase transition can be controlled by adjusting the excitation fluence at a constant wavelength, or changing the wavelength. In both cases, the fluence and the wavelength have well defined threshold values.Due to the existence of a photoinduced phase transition and to environmentally benign characteristics this material is a strong candidate for high density optical storage media. In the present work Ti3O5 nanoparticles were synthesized by sintering 30 nm commercial anatase-TiO{sub 2} nanoparticles in hydrogen flux at 1200 deg C during 2 h. The sample was characterized by x-ray powder diffractometry (XRD) and the results showed a mixed phase of λ-Ti3O5 and β-Ti3O5. With the purpose to perform future time-resolved XRD experiments, a thin film of the mixed Ti3O5 sample was prepared in a FTO glass substrate and heated up to 450 deg C. From this process a thin film of λ-Ti3O5 nanoparticles with a small amount of rutile-TiO2 resulted. These results are different from the so far published work and can contribute to the comprehension of this phenomena. To better understand this phase transition XRD as a function of temperature and under the influence of laser incidence will be presented. (author)

Characterization studies of β-Ti3O5 and λ-Ti3O5 nanoparticles

International Nuclear Information System (INIS)

Tasca, Kelin Regina; Giles, Carlos

2016-01-01

Full text: Recently, a new phase of Ti3O5 with properties of a metallic conductor and thermodynamically stable at room temperature due to nanoscale effects was reported. The new phase, namely λ-Ti3O5, presents a monoclinic structure with characteristics of a near-metallic conductor. At room temperature a photoreversible phase transition between λ-Ti3O5 and the conventional semiconductor phase, β-Ti3O5, is induced by light excitation. The thermodynamic analysis suggests that the photoinduced metal-semiconductor phase transition is a result of a transition from λ-Ti3O5, a metastable phase thermodynamically trapped at a local energy-minimum state, to a truly stable phase β-Ti3O5, by irradiation of a pulsed laser light. The direction of the photoinduced phase transition can be controlled by adjusting the excitation fluence at a constant wavelength, or changing the wavelength. In both cases, the fluence and the wavelength have well defined threshold values.Due to the existence of a photoinduced phase transition and to environmentally benign characteristics this material is a strong candidate for high density optical storage media. In the present work Ti3O5 nanoparticles were synthesized by sintering 30 nm commercial anatase-TiO 2 nanoparticles in hydrogen flux at 1200 deg C during 2 h. The sample was characterized by x-ray powder diffractometry (XRD) and the results showed a mixed phase of λ-Ti3O5 and β-Ti3O5. With the purpose to perform future time-resolved XRD experiments, a thin film of the mixed Ti3O5 sample was prepared in a FTO glass substrate and heated up to 450 deg C. From this process a thin film of λ-Ti3O5 nanoparticles with a small amount of rutile-TiO2 resulted. These results are different from the so far published work and can contribute to the comprehension of this phenomena. To better understand this phase transition XRD as a function of temperature and under the influence of laser incidence will be presented. (author)

Modification of physicochemical and thermal properties of starch films by incorporation of TiO2 nanoparticles.

Science.gov (United States)

Oleyaei, Seyed Amir; Zahedi, Younes; Ghanbarzadeh, Babak; Moayedi, Ali Akbar

2016-08-01

In this research, potato starch and TiO2 nanoparticles (0.5, 1 and 2wt%) films were developed. Influences of different concentrations of TiO2 on the functional properties of nanocomposite films (water-related properties, mechanical characteristics, and UV transmittance) were investigated. XRD, FTIR, and DSC analyses were used to characterize the morphology and thermal properties of the films. The results revealed that TiO2 nanoparticles dramatically decreased the values of water-related properties (water vapor permeability: 11-34%; water solubility: 1.88-9.26%; moisture uptake: 2.15-11.18%). Incorporation of TiO2 led to a slight increment of contact angle and tensile strength, and a decrease in elongation at break of the films. TiO2 successfully blocked more than 90% of UV light, while opacity and white index of the films were enhanced. Glass transition temperature and melting point of the films were positively affected by the addition of TiO2 nanoparticles. The result of XRD study exhibited that due to a limited agglomeration of TiO2 nanoparticles, the mean crystal size of TiO2 increased. Formation of new hydrogen bonds between the hydroxyl groups of starch and nanoparticles was confirmed by FTIR spectroscopy. In conclusion, TiO2 nanoparticles improved the functional properties of potato starch film and extended the potential for food packaging applications. Copyright © 2016 Elsevier B.V. All rights reserved.

A quantum mechanical study of La-doped Pb(Zr,Ti)O3

International Nuclear Information System (INIS)

Stashans, Arvids; Maldonado, Frank

2007-01-01

Lanthanum-modified Pb(Zr,Ti)O 3 (PZT) crystals have been investigated applying a quantum-mechanical approach based on the Hartree-Fock theory. A morphotropic phase boundary (MPB), PbZr 0.53 Ti 0.47 O 3 , of the crystal was considered throughout the study. The obtained results show the outward atomic displacements with respect to the La impurity within the defective region and also the increase of covalent nature in the chemical bonding of the material. These outcomes are discussed and analyzed in light of the available experimental data. The occurrence of Jahn-Teller self-trapped electron polarons is predicted in the present report

First-principles investigations of electronic and magnetic properties of SrTiO3 (001) surfaces with adsorbed ethanol and acetone molecules

Science.gov (United States)

Adeagbo, Waheed A.; Fischer, Guntram; Hergert, Wolfram

2011-05-01

First-principles methods based on density functional theory are used to investigate the electronic and magnetic properties of molecular interaction of the TiO2 terminated SrTiO3 (100) surface with ethanol or acetone. Both the perfect surface and the surface with an oxygen or a titanium vacancy in the top layer are considered. Ethanol and acetone are preferentially adsorbed molecularly via their respective oxygen atom on top of the Ti atom on the perfect surface. In case of an oxygen vacancy the adsorption of ethanol or acetone occurs directly on top of the vacancy and does not significantly affect the magnetism caused by the vacancy. In the case of a titanium vacancy both adsorbates occupy positions above Ti atoms. During this adsorption process the ethanol molecule dissociates into a CH3CO radical and three hydrogen atoms. The latter form hydroxide bonds with three of the four dangling oxygen bonds around the Ti vacancy and any magnetic moment induced by the Ti vacancy is annihilated. Thus the ethanol and acetone have a different impact on the surface magnetism of the SrTiO3 (100) surface.

Carbon and TiO{sub 2} synergistic effect on methylene blue adsorption

Energy Technology Data Exchange (ETDEWEB)

Simonetti, Evelyn Alves Nunes, E-mail: evelynalvesnunes@yahoo.com.br; Simone Cividanes, Luciana de; Campos, Tiago Moreira Bastos; Rossi Canuto de Menezes, Beatriz; Brito, Felipe Sales; Thim, Gilmar Patrocínio

2016-07-01

Due to its high efficiency, low cost and a simple operation, the adsorption process is an important and widely used technique for industrial wastewater treatment. Recent studies on the removal of artificial dyes by adsorption include a large number of adsorbents, such as: activated carbon, silicates, carbon nanotube, graphene, fibers, titanates and doped titanates. The carbon insertion in the TiO{sub 2} structure promotes a synergistic effect on the adsorbent composite, improving the adsorption and the charge-transfer efficiency rates. However, there are few studies regarding the adsorption capacity of TiO{sub 2}/Carbon composites with the carbon concentration. This study evaluates the effect of carbon (resorcinol/formaldehyde) insertion on TiO{sub 2} structure through the adsorption process. Adsorbents were prepared by varying the carbon weight percentages using the sol-gel method. The physicochemical properties of the catalysts prepared, such as crystallinity, particle size, surface morphology, specific surface area and pore volume were investigated. The kinetic study, adsorption isotherm, pH effect and thermodynamic study were examined in batch experiments using methylene blue as organic molecule. In addition, the effect of carbon phase on the adsorption capacity of TiO{sub 2}-carbon composite was deeply investigated. SEM micrographs showed that TiO{sub 2} phase grows along the carbon phase and FT-IR results showed the presence of Ti−O−C chemical bonding. The experiments indicate that the carbon phase acted as a nucleation agent for the growth of TiO{sub 2} during the sol-gel step, with a TiO{sub 2} structure suitable for blue methylene adsorption, resulting in a material with large surface area and slit-like or wedge-shaped pores. Further experiments will show the best carbon concentration for methylene blue adsorption using a TiO{sub 2} based material. - Highlights: • This article deals with the adsorption of methylene blue onto TiO{sub 2}-Carbon

Study of interfaces and band offsets in TiN/amorphous LaLuO3 gate stacks

KAUST Repository

Mitrovic, Ivona Z.

2011-07-01

TiN/LaLuO3 (LLO) gate stacks formed by molecular beam deposition have been investigated by X-ray photoelectron spectroscopy, medium energy ion scattering, spectroscopic ellipsometry, scanning transmission electron microscopy, electron energy loss spectroscopy and atomic force microscopy. The results indicate an amorphous structure for deposited LLO films. The band offset between the Fermi level of TiN and valence band of LLO is estimated to be 2.65 ± 0.05 eV. A weaker La-O-Lu bond and a prominent Ti2p sub-peak which relates to Ti bond to interstitial oxygen have been identified for an ultra-thin 1.7 nm TiN/3 nm LLO gate stack. The angle-dependent XPS analysis of Si2s spectra as well as shifts of La4d, La3d and Lu4d core levels suggests a silicate-type with Si-rich SiOx LLO/Si interface. Symmetrical valence and conduction band offsets for LLO to Si of 2.2 eV and the bandgap of 5.5 ± 0.1 eV have been derived from the measurements. The band alignment for ultra-thin TiN/LLO gate stack is affected by structural changes. Copyright © 2011 Published by Elsevier B.V. All rights reserved.

Electrophoretic deposition and reaction-bond sintering of Al2O3/Ti ...

Indian Academy of Sciences (India)

In the present work, high temperature of sintering pro- cess (1050◦C in an inert atmosphere) caused diffusion of. Figure 1. SEM of Al2O3–Ti composite coatings ... Increasing the surface roughness caused to increase the friction coefficient due to mechanical engagement in the surface.21 With the increase in the amount of ...

The Complete Oxidation of Ethanol at Low Temperature over a Novel Pd-Ce/γ-Al2O3-TiO2 Catalyst

International Nuclear Information System (INIS)

Wang, Yanping; Zhao, Jinshuang; Wang, Xiaoli; Li, Zhe; Liu, Pengfei

2013-01-01

Pd-Ce/γ-Al 2 O 3 -TiO 2 catalysts were prepared by combined sol.gel and impregnation methods. Transmission electron microscopy, X-ray diffraction, H 2 -temperature-programmed reduction, O 2 -temperature-programmed desorption, and ethanol oxidation experiments were conducted to determine the properties of the catalysts. Addition of an optimal amount of Ce improved the performance of the Pd/γ-Al 2 O 3 -TiO 2 catalyst in promoting the complete oxidation of ethanol. The catalyst with 1% Ce exhibited the highest activity, and catalyzed complete oxidation of ethanol at 175 .deg. C; its selectivity to CO 2 reached 87%. Characterization results show that addition of appropriate amount of Ce could enrich the PdO species, and weaken the Pd-O bonds, thus enhancing oxidation ability of the catalyst. Meanwhile, the introduction of CeO 2 could make PdO better dispersed on γ-Al 2 O 3 -TiO 2 , which is beneficial for the improvement of the catalytic oxidation activity

Optical and structural properties of TiO{sub 2}/Ti/Ag/TiO{sub 2} and TiO{sub 2}/ITO/Ag/ITO/TiO{sub 2} metal-dielectric multilayers by RF magnetron sputtering for display application

Energy Technology Data Exchange (ETDEWEB)

Lee, Jang-Hoon; Lee, Seung-Hyu; Hwangbo, Chang-Kwon [Inha University, Incheon (Korea, Republic of); Lee, Kwang-Su [Quantum Photonic Science Research Center, Hanyang University, Seoul (Korea, Republic of)

2004-03-15

Electromagnetic-interference (EMI) shielding and near-infrared (NIR) cutoff filters for plasma display panels, based on fundamental structures (ITO/Ag/ITO), (TiO{sub 2}/Ti/Ag/TiO{sub 2}) and (TiO{sub 2}/ITO/Ag/ITO/TiO{sub 2}), were designed and prepared by RF-magnetron sputtering. The optical, structural and electrical properties of the filters were investigated by using spectrophotometry, Auger electron spectroscopy, X-ray photoelectron spectroscopy, Rutherford backscattering spectroscopy, atomic force microscopy and four-point-probe measurements. The results show that ITO films as the barriers and base layers lead to higher transmittance in the visible spectrum and smoother surface roughness than Ti metal barriers, while maintaining high NIR cutoff characteristics and chemical stability, which may be attributed to the lower absorption in the interfacial layers and better protection of the Ag layers by the ITO layers.

TiO2-ITO and TiO2-ZnO nanocomposites: application on water treatment

Directory of Open Access Journals (Sweden)

Bessais B.

2012-06-01

Full Text Available One of the most promising ideas to enhance the photocatalytic efficiency of the TiO2 is to couple this photocatalyst with other semiconductors. In this work, we report on the development of photo-catalytic properties of two types of composites based on TiO2 – ITO (Indium Tin Oxide and TiO2 – ZnO deposited on conventional ceramic substrates. The samples were characterized by X-ray diffraction (XRD and transmission Electron Microscopy (TEM. The photo-catalytic test was carried out under UV light in order to reduce/oxidize a typical textile dye (Cibacron Yellow. The experiment was carried out in a bench scale reactor using a solution having a known initial dye concentration. After optimization, we found that both nanocomposites exhibit better photocatalytic activity compared to the standard photocatalyst P25 TiO2.

Enhanced Energy-Storage Density and High Efficiency of Lead-Free CaTiO3-BiScO3 Linear Dielectric Ceramics.

Science.gov (United States)

Luo, Bingcheng; Wang, Xiaohui; Tian, Enke; Song, Hongzhou; Wang, Hongxian; Li, Longtu

2017-06-14

A novel lead-free (1 - x)CaTiO 3 -xBiScO 3 linear dielectric ceramic with enhanced energy-storage density was fabricated. With the composition of BiScO 3 increasing, the dielectric constant of (1 - x)CaTiO 3 -xBiScO 3 ceramics first increased and then decreased after the composition x > 0.1, while the dielectric loss decreased first and increased. For the composition x = 0.1, the polarization was increased into 12.36 μC/cm 2 , 4.6 times higher than that of the pure CaTiO 3 . The energy density of 0.9CaTiO 3 -0.1BiScO 3 ceramic was 1.55 J/cm 3 with the energy-storage efficiency of 90.4% at the breakdown strength of 270 kV/cm, and the power density was 1.79 MW/cm 3 . Comparison with other lead-free dielectric ceramics confirmed the superior potential of CaTiO 3 -BiScO 3 ceramics for the design of ceramics capacitors for energy-storage applications. First-principles calculations revealed that Sc subsitution of Ti-site induced the atomic displacement of Ti ions in the whole crystal lattice, and lattice expansion was caused by variation of the bond angles and lenghths. Strong hybridization between O 2p and Ti 3d was observed in both valence band and conduction band; the hybridization between O 2p and Sc 3d at high conduction band was found to enlarge the band gap, and the static dielectric tensors were increased, which was the essential for the enhancement of polarization and dielectric properties.

Improving the electrical contact at a Pt/TiO2 nanowire interface by selective application of focused femtosecond laser irradiation

Science.gov (United States)

Xing, Songling; Lin, Luchan; Zou, Guisheng; Liu, Lei; Peng, Peng; Wu, Aiping; Duley, Walter W.; Zhou, Y. Norman

2017-10-01

In this paper, we show that tightly focused femtosecond laser irradiation is effective in improving nanojoining of an oxide nanowire (NW) (TiO2) to a metal electrode (Pt), and how this process can be used to modify contact states. Enhanced chemical bondings are created due to localized plasmonically enhanced optical absorption at the Pt/TiO2 interface as confirmed by finite element simulations of the localized field distribution during irradiation. Nano Auger electron spectroscopy shows that the resulting heterojunction is depleted in oxygen, suggesting that a TiO2-x layer is formed between the Pt electrode and the TiO2 NW. The presence of this redox layer at the metal/oxide interface plays an important role in decreasing the Schottky barrier height and in facilitating chemical bonding. After laser irradiation at the cathode for 10 s at a fluence of 5.02 mJ cm-2, the Pt/TiO2 NW/Pt structure displays different electrical properties under forward and reverse bias voltage, respectively. The creation of this asymmetric electrical characteristic shows the way in which modification of the electronic interface by laser engineering can replace the electroforming process in resistive switching devices and how it can be used to control contact states in a metal/oxide interface.

Photoelectrocatalytic property of microporous Pt-TiO2/Ti electrodes

International Nuclear Information System (INIS)

Hung, Chung-Hsuang; Wu, Kee-Rong; Yeh, Chung-Wei; Sun, Jui-Ching; Hsu, Chuan-Jen

2013-01-01

This study investigates the photoelectrocatalytic (PEC) property of microporous WO 3 -loaded TiO 2 /Ti layer, prepared via micro-arc oxidation (MAO) of Ti plate, followed by sputtering deposition of a thin Pt layer as a Pt-TiO 2 /Ti electrode. The WO 3 -loaded TiO 2 layer which is associated with a more acidic surface forms many local electrochemical cells on its micro-pores immersed in cationic dye solution. The electrocatalytic (EC) reactions can take place in the local cells by the applied electrons. A low resistivity that is accomplished by MAO technique and by platinization offers an easy path for the electron motions in the Pt-TiO 2 /Ti electrode. All these features make the EC oxidation of aqueous dye pollutants practically feasible without using counter electrodes and supporting electrolytes. Our experiments demonstrate that, under PEC condition, the Pt-TiO 2 /Ti shows the highest degradation rate constant of 0.83 h − 1 at an applied bias of 1.0 V and exhibits significantly high PEC and EC oxidation activities at a low applied bias of 0.25 V. This is attributable to high anodic currents generated in the Pt-TiO 2 /Ti even at low bias. The modified microporous electrodes conclusively reveal a very interesting EC property as a two double-sided device that functions the PEC and EC oxidation simultaneously without a need of supporting electrolyte and expensive Pt cathode. - Highlights: ► Pt-TiO 2 /Ti exhibits enhanced photoelectrocatalytic (PEC) activity at low applied bias. ► The proposed device uses low applied bias (< 1.0 V) with no explicit cathode. ► PEC oxidation can be performed without supporting electrolyte and Pt cathode

Hydrothermal growth of highly textured BaTiO3 films composed of nanowires

International Nuclear Information System (INIS)

Zhou Zhi; Tang Haixiong; Sodano, Henry A; Lin Yirong

2013-01-01

Textured barium titanate (BaTiO 3 ) films are attracting immense research interest due to their lead-free composition and excellent piezoelectric and dielectric properties. Most synthesis methods for these films require a high temperature, leading to the formation of a secondary phase and an overall decrease in the electrical properties of the ceramic. In order to alleviate these issues, a novel fabrication method is introduced by transferring oriented rutile TiO 2 nanowires to a textured BaTiO 3 film at temperatures below 160 °C. The microstructure and thickness of the fabricated BaTiO 3 films were characterized by scanning electron microscopy, and the crystal structure and degree of orientation were evaluated by x-ray diffraction patterns using the Lotgering method. It is shown that the thickness of the BaTiO 3 film can be controlled by the length of TiO 2 nanowire array template, and the degree of orientation of the textured BaTiO 3 films is highly dependent on the film thickness; the crystallographic orientation has been measured to reach up to 87%. The relative dielectric constant (ε r = 1300) and ferroelectric properties (P r = 2.7 μC cm −2 , E c = 4.0 kV mm −1 ) of the textured BaTiO 3 films were also characterized to demonstrate their potential application in sensors, random access memory, and micro-electromechanical systems. (paper)

A graded nano-TiN coating on biomedical Ti alloy: Low friction coefficient, good bonding and biocompatibility

Energy Technology Data Exchange (ETDEWEB)

Cui, Wenfang [Key Laboratory for Anisotropy and Texture of Materials (Ministry of Education), School of Material Science and Engineering, Northeastern University, Shenyang 110819 (China); Qin, Gaowu, E-mail: qingw@smm.neu.edu.cn [Key Laboratory for Anisotropy and Texture of Materials (Ministry of Education), School of Material Science and Engineering, Northeastern University, Shenyang 110819 (China); Duan, Jingzhu; Wang, Huan [Spinal surgery, Shengjing Hospital, China Medical University, Shenyang 110004 (China)

2017-02-01

In order to solve wear resistance of Ti alloy biomaterials, the concept of a graded nano-TiN coating has been proposed. The coating was prepared on Ti-6Al-4V bio-alloy by DC reactive magnetron sputtering. The wear performance of the coated specimens was measured in Hank's solution under the load of 10 N, and the biocompatibility was evaluated according to ISO-10993-4 standard. The results show that the gradient coating exhibits a gradual change in compositions and microstructures along the direction of film growth. Nano-TiN with the size of several to dozens nanometers and Ti{sub 4}N{sub 3−x} transitional phase with variable composition form a graded composite structure, which significantly improves adhesion strength (L{sub c1} = 80 N, L{sub c2} = 120 N), hardness (21 GPa) and anti-wear performance (6.2 × 10{sup −7} mm{sup 3}/Nm). The excellent bonding and wear resistance result from a good match of mechanical properties at substrate/coating interface and the strengthening and toughening effects of the nanocrystalline composite. The nano-TiN coating has also been proved to have good biocompatibility through in-vitro cytotoxicity, hemocompatibility and general toxicity tests. And thus, the proposed graded nano-TiN coating is a good candidate improving wear resistance of many implant medical devices. - Highlights: • A graded nano-TiN coating was prepared on biomedical Ti alloy by PVD. • The combination of hard and soft phase increases hardness and toughness. • The coating exhibits high bonding, low coefficient of friction and wear rate. • The new coating has good bio-safety and great clinical application prospect.

Characterization of Al/Ni multilayers and their application in diffusion bonding of TiAl to TiC cermet

Energy Technology Data Exchange (ETDEWEB)

Cao, J., E-mail: cao_jian@hit.edu.cn [State Key Lab of Advanced Welding Production Technology, Harbin Institute of Technology, Harbin, 150001 (China); Center for Composite Materials and Structures, Harbin Institute of Technology, Harbin, 150001 (China); Song, X.G. [State Key Lab of Advanced Welding Production Technology, Harbin Institute of Technology, Harbin, 150001 (China); Wu, L.Z. [Center for Composite Materials and Structures, Harbin Institute of Technology, Harbin, 150001 (China); Qi, J.L.; Feng, J.C. [State Key Lab of Advanced Welding Production Technology, Harbin Institute of Technology, Harbin, 150001 (China)

2012-02-29

The Al/Ni multilayers were characterized and diffusion bonding of TiAl intermetallics to TiC cermets was carried out using the multilayers. The microstructure of Al/Ni multilayers and TiAl/TiC cermet joint was investigated. The layered structures consisting of a Ni{sub 3}(AlTi) layer, a Ni{sub 2}AlTi layer, a (Ni,Al,Ti) layer and a Ni diffusion layer were observed from the interlayer to the TiAl substrate. Only one AlNi{sub 3} layer formed at the multilayer/TiC cermet interface. The reaction behaviour of Al/Ni multilayers was characterized by means of differential scanning calorimeter (DSC) and X-ray diffraction. The initial exothermic peak of the DSC curve was formed due to the formation of Al{sub 3}Ni and Al{sub 3}Ni{sub 2} phases. The reaction sequence of the Al/Ni multilayers was Al{sub 3}Ni {yields} Al{sub 3}Ni{sub 2} {yields} AlNi {yields} AlNi{sub 3} and the final products were AlNi and AlNi{sub 3} phases. The shear strength of the joint was tested and the experimental results suggested that the application of Al/Ni multilayers improved the joining quality. - Highlights: Black-Right-Pointing-Pointer Diffusion bonding of TiAl to TiC cermet was realized using Al/Ni multilayer. Black-Right-Pointing-Pointer The reaction sequence of the Al/Ni multilayers was Al{sub 3}Ni {yields} Al{sub 3}Ni{sub 2} {yields} AlNi {yields} AlNi{sub 3}. Black-Right-Pointing-Pointer The interfacial microstructure of the joint was clarified. Black-Right-Pointing-Pointer The application of Al/Ni multilayers improved the joining quality.

Structure of electron collection electrode in dye-sensitized nanocrystalline TiO2

International Nuclear Information System (INIS)

Yanagida, Masatoshi; Numata, Youhei; Yoshimatsu, Keiichi; Ochiai, Masayuki; Naito, Hiroyoshi; Han, Liyuan

2013-01-01

As part of the effort to control electron transport in the TiO 2 films of dye-sensitized solar cells (DSCs), the structure of the electron collection electrode on the films has been investigated. Here, we report the comparison between a sandwich-type dye-sensitized solar cell (SW-DSC), in which the TiO 2 film is sandwiched between a TCO glass front electron collection electrode and a sputtered Ti back charge collection electrode, and a normal DSC (N-DSC), which has no back electrode. In N-DSCs, electrons in TiO 2 that are far from the front electrode have to diffuse for a long distance (ca. 10 μm), and therefore, the photocurrent cannot rapidly respond to light with a modulation frequency >100 Hz. In SW-DSCs, the photocurrent response was enhanced at frequencies between 10 and 500 Hz because electrons in TiO 2 can be extracted by both front and back electrodes, which can be also explained by an electron diffusion model. Calculations based on the electron diffusion model suggested that a high short-circuit photocurrent could be maintained in SW-DSCs even when the electron diffusion length in the TiO 2 film was shortened.

Enhanced interfacial contact between PbS and TiO2 layers in quantum dot solar cells using 2D-arrayed TiO2 hemisphere nanostructures

Science.gov (United States)

Lee, Wonseok; Ryu, Ilhwan; Lee, Haein; Yim, Sanggyu

2018-02-01

Two-dimensionally (2D) arrayed hemispherical nanostructures of TiO2 thin films were successfully fabricated using a simple procedure of spin-coating or dip-coating TiO2 nanoparticles onto 2D close-packed polystyrene (PS) nanospheres, followed by PS extraction. The nanostructured TiO2 film was then used as an n-type layer in a lead sulfide (PbS) colloidal quantum dot solar cell. The TiO2 nanostructure could provide significantly increased contacts with subsequently deposited PbS quantum dot layer. In addition, the periodically arrayed nanostructure could enhance optical absorption of the cell by redirecting the path of the incident light and increasing the path length passing though the active layer. As a result, the power conversion efficiency (PCE) reached 5.13%, which is approximately a 1.7-fold increase over that of the control cell without nanostructuring, 3.02%. This PCE enhancement can mainly be attributed to the increase of the short-circuit current density from 19.6 mA/cm2 to 30.6 mA/cm2, whereas the open-circuit voltage and fill factor values did not vary significantly.

Large scale Full QM-MD investigation of small peptides and insulin adsorption on ideal and defective TiO2 (1 0 0) surfaces. Influence of peptide size on interfacial bonds

Science.gov (United States)

Dubot, Pierre; Boisseau, Nicolas; Cenedese, Pierre

2018-05-01

Large biomolecule interaction with oxide surface has attracted a lot of attention because it drives behavior of implanted devices in the living body. To investigate the role of TiO2 surface structure on a large polypeptide (insulin) adsorption, we use a homemade mixed Molecular Dynamics-Full large scale Quantum Mechanics code. A specific re-parameterized (Ti) and globally convergent NDDO method fitted on high level ab initio method (coupled cluster CCSD(T) and DFT) allows us to safely describe the electronic structure of the whole insulin-TiO2 surface system (up to 4000 atoms). Looking specifically at carboxylate residues, we demonstrate in this work that specific interfacial bonds are obtained from the insulin/TiO2 system that are not observed in the case of smaller peptides (tripeptides, insulin segment chains with different configurations). We also demonstrate that a large part of the adsorption energy is compensated by insulin conformational energy changes and surface defects enhanced this trend. Large slab dimensions allow us to take into account surface defects that are actually beyond ab initio capabilities owing to size effect. These results highlight the influence of the surface structure on the conformation and therefore of the possible inactivity of an adsorbed polypeptides.

Electronic states of SiO2-MxOy (MxOy=P205, TiO2 and ZrO2) glasses

Energy Technology Data Exchange (ETDEWEB)

Kowada, Y [Hyogo Univ. of Teacher Education, Hyogo (Japan); Adachi, H [Kyoto Univ. (Japan). Faculty of Engineering; Minami, T [Univ. of Osaka Prefecture, Osaka (Japan). Faculty of Engineering

1993-12-01

Using the sol-gel method the surface of metal and glass substrates can be modified. For example, stainless steel sheets coated with the SiO2-ZrO2 glass films have higher resistance to corrosion and oxidation. The coating films contain high concentration of alkali ions diffusing from the glass substrates. It suggests that the sodium ions are trapped strongly within the coating films and are blocked to further diffuse to the surface. This behavior must be associated with the chemical bonding around the sodium ions in the SiO2-TiO2 and SiO2-ZrO2 films. For better understanding of the chemical bonding in the glasses, the electronic states of the SiO2-MxOy glasses were calculated by means of the DV-Xa cluster method. In this paper, the calculation method is explained, the results are discussed and the conclusion is stated. 17 refs., 6 figs.

Room temperature alcohol sensing by oxygen vacancy controlled TiO2 nanotube array

International Nuclear Information System (INIS)

Hazra, A.; Dutta, K.; Bhowmik, B.; Bhattacharyya, P.; Chattopadhyay, P. P.

2014-01-01

Oxygen vacancy (OV) controlled TiO 2 nanotubes, having diameters of 50–70 nm and lengths of 200–250 nm, were synthesized by electrochemical anodization in the mixed electrolyte comprising NH 4 F and ethylene glycol with selective H 2 O content. The structural evolution of TiO 2 nanoforms has been studied by field emission scanning electron microscopy. Variation in the formation of OVs with the variation of the structure of TiO 2 nanoforms has been evaluated by photoluminescence and X-ray photoelectron spectroscopy. The sensor characteristics were correlated to the variation of the amount of induced OVs in the nanotubes. The efficient room temperature sensing achieved by the control of OVs of TiO 2 nanotube array has paved the way for developing fast responding alcohol sensor with corresponding response magnitude of 60.2%, 45.3%, and 36.5% towards methanol, ethanol, and 2-propanol, respectively.

Effect of TiO{sub 2} thickness on nanocomposited aligned ZnO nanorod/TiO{sub 2} for dye-sensitized solar cells

Energy Technology Data Exchange (ETDEWEB)

Saurdi, I., E-mail: saurdy788@gmail.com; Ishak, A. [NANO-ElecTronic Centre (NET), Faculty of Electrical Engineering, Universiti Teknologi MARA (UiTM),40450 Shah Alam, Selangor (Malaysia); UiTM Sarawak Kampus Kota Samarahan Jalan Meranek, Sarawak (Malaysia); Shafura, A. K.; Azhar, N. E. A.; Mamat, M. H. [NANO-ElecTronic Centre (NET), Faculty of Electrical Engineering, Universiti Teknologi MARA (UiTM),40450 Shah Alam, Selangor (Malaysia); Malek, M. F.; Rusop, M. [NANO-ElecTronic Centre (NET), Faculty of Electrical Engineering, Universiti Teknologi MARA (UiTM),40450 Shah Alam, Selangor (Malaysia); NANO-SciTech Centre (NST), (Centre for Nano-Science and Nano-Technology), Institute of Science - IOS, Universiti Teknologi MARA - UiTM, 40450 Shah Alam, Selangor (Malaysia); Alrokayan, A. H. Salman; Khan, Haseeb A. [Department of Biochemistry, College of Science, Bldg. 5, King Saud University (KSU) P.O: 2455 Riyadh 1145 (Saudi Arabia)

2016-07-06

The TiO{sub 2} films were deposited on glass substrate at different thicknesses with different deposition frequencies (1, 2, 3 and 4 times) using spin coating technique and their structural properties were investigated. Subsequently, the nanocomposited aligned ZnO nanorods and TiO{sub 2} were formed by deposited the TiO{sub 2} on top of aligned ZnO Nanorod on ITO-coated glass at different thicknesses using the same method of TiO{sub 2} deposited on glass substrate. The nanocomposited aligned ZnO nanorod/TiO{sub 2} were coated with different thicknesses of 900µm, 1815µm, 2710µm, 3620µm and ZnO without TiO{sub 2}. The dye-sensitized solar cells were fabricated from the nanocomposited aligned ZnO nanorod/TiO{sub 2} with thickness of 900µm, 1815µm, 2710µm and 3620µm and ZnO without TiO{sub 2} and their photovoltaic properties of the DSSCs were investigated. From the solar simulator measurement the solar energy conversion efficiency (η) of 2.543% under AM 1.5 was obtained for the ZnO nanorod/TiO{sub 2} photoanode-2710µm Dye-Sensitized solar cell.

Self-organized nanocrack networks: a pathway to enlarge catalytic surface area in sputtered ceramic thin films, showcased for photocatalytic TiO2

Science.gov (United States)

Henkel, B.; Vahl, A.; Aktas, O. C.; Strunskus, T.; Faupel, F.

2018-01-01

Sputter deposited photocatalytic thin films offer high adherence and mechanical stability, but typically are outperformed in their photocatalytic properties by colloidal TiO2 nanostructures, which in turn typically suffer from problematic removal. Here we report on thermally controlled nanocrack formation as a feasible and batch applicable approach to enhance the photocatalytic performance of well adhering, reactively sputtered TiO2 thin films. Networks of nanoscopic cracks were induced into tailored columnar TiO2 thin films by thermal annealing. These deep trenches are separating small bundles of TiO2 columns, adding their flanks to the overall catalytically active surface area. The variation of thin film thickness reveals a critical layer thickness for initial nanocrack network formation, which was found to be about 400 nm in case of TiO2. The columnar morphology of the as deposited TiO2 layer with weak bonds between respective columns and with strong bonds to the substrate is of crucial importance for the formation of nanocrack networks. A beneficial effect of nanocracking on the photocatalytic performance was experimentally observed. It was correlated by a simple geometric model for explaining the positive impact of the crack induced enlargement of active surface area on photocatalytic efficiency. The presented method of nanocrack network formation is principally not limited to TiO2 and is therefore seen as a promising candidate for utilizing increased surface area by controlled crack formation in ceramic thin films in general.

Bonding of gold nanoclusters to oxygen vacancies on rutile TiO2(110)

DEFF Research Database (Denmark)

Lopez, Nuria; schaub, R.; Thostrup, P.

2003-01-01

Through an interplay between scanning tunneling microscopy (STM) and density functional theory (DFT) calculations, we show that bridging oxygen vacancies are the active nucleation sites for Au clusters on the rutile TiO2(110) surface. We find that a direct correlation exists between a decrease in...

Development of bonding techniques for cryogenic components. 1. HIP bonding tests between Ti and cryogenic stainless steels

International Nuclear Information System (INIS)

Saito, Shigeru; Ouchi, Nobuo; Ishiyama, Shintaro; Tsuchiya, Yoshinori; Nakajima, Hideo

2002-05-01

Around the super conducting (SC) coils of SC linear accelerator or fusion reactor, several kinds of dissimilar material joints will be needed. In case of fusion reactor, pure titanium has been proposed as jacket material of SC coil. Pure titanium has many advantages, for instance, almost same thermal expansion with Nb 3 Sn SC coil, non-magnetivity and good workability. However, it is difficult to bond Ti and cryogenic stainless steels by welding. Therefore, it is necessary to develop new bonding techniques and we started the development of the bonding technology by hot isostatic press (HIP) method to bond titanium with stainless steels. In this experiments, optimization of HIP bonding condition and evaluation of bonding strength were performed by metallurgical observation, mechanical property tests and heat cycle test. (author)

Microwave-induced solid-state synthesis of TiO2(B) nanobelts with enhanced lithium-storage properties

International Nuclear Information System (INIS)

Qiao Yun; Hu Xianluo; Huang Yunhui

2012-01-01

A fast and economical route based on an efficient microwave-induced solid-state process has been developed to synthesize metastable TiO 2 (B) nanobelts with widths of 30–100 nm and lengths up to a few micrometers on a large scale. This new method reduces the synthesis time for the preparation of TiO 2 (B) nanobelts to less than half an hour, allowing the screening of a wide range of reaction conditions for optimizing and scaling up the production and facilitating the formation of metastable phase TiO 2 (B). The as-formed TiO 2 (B) nanobelts exhibit enhanced lithium-storage performances, compared with the TiO 2 (B) product obtained by the conventional heating. This study provides a new way for large-scale industrial production of high-quality metastable TiO 2 (B) nanostructures. The products were characterized by X-ray diffraction, scanning electron microscopy, transmission electron microscopy, and Raman spectroscopy.

Facile fabrication and electrical investigations of nanostructured p-Si/n-TiO2 hetero-junction diode

Science.gov (United States)

Kumar, Arvind; Mondal, Sandip; Rao, K. S. R. Koteswara

2018-05-01

In this work, we have fabricated the nanostructured p-Si/n-TiO2 hetero-junction diode by using a facile spin-coating method. The XRD analysis suggests the presence of well crystalline anatase TiO2 film on Si with small grain size (˜16 nm). We have drawn the band alignment using Anderson model to understand the electrical transport across the junction. The current-voltage (J-V) characteristics analysis reveals the good rectification ratio (103 at ± 3 V) and slightly higher ideality factor (4.7) of our device. The interface states are responsible for the large ideality factor as Si/TiO2 form a dissimilar interface and possess a large number of dangling bonds. The study reveals the promises to be used Si/TiO2 diode as an alternative to the traditional p-n homo-junction diode, which typically require high budget.

Centrosymmetric [N(CH{sub 3}){sub 4}]{sub 2}TiF{sub 6} vs. noncentrosymmetric polar [C(NH{sub 2}){sub 3}]{sub 2}TiF{sub 6}: A hydrogen-bonding effect on the out-of-center distortion of TiF{sub 6} octahedra

Energy Technology Data Exchange (ETDEWEB)

Kim, Eun-ah [Department of Chemistry Education, Chung-Ang University, Seoul 156-756 (Korea, Republic of); Lee, Dong Woo [Department of Chemistry, Chung-Ang University, Seoul 156-756 (Korea, Republic of); Ok, Kang Min, E-mail: kmok@cau.ac.kr [Department of Chemistry, Chung-Ang University, Seoul 156-756 (Korea, Republic of)

2012-11-15

The syntheses, structures, and characterization of organically templated zero-dimensional titanium fluoride materials, A{sub 2}TiF{sub 6} (A=[N(CH{sub 3}){sub 4}] or [C(NH{sub 2}){sub 3}]), are reported. Phase pure samples of A{sub 2}TiF{sub 6} were synthesized by either solvothermal reaction method or a simple mixing method. While [N(CH{sub 3}){sub 4}]{sub 2}TiF{sub 6} crystallizes in a centrosymmetric space group, R-3, [C(NH{sub 2}){sub 3}]{sub 2}TiF{sub 6} crystallizes in a noncentrosymmetric polar space group, Cm. The asymmetric out-of-center distortion of TiF{sub 6} octahedra in polar [C(NH{sub 2}){sub 3}]{sub 2}TiF{sub 6} are attributable to the hydrogen-bonding interactions between the fluorine atoms in TiF{sub 6} octahedra and the nitrogen atoms in the [C(NH{sub 2}){sub 3}]{sup +} cation. Powder second-harmonic generation (SHG) measurements on the [C(NH{sub 2}){sub 3}]{sub 2}TiF{sub 6}, using 1064 nm radiation, indicate the material has SHG efficiency of 25 Multiplication-Sign that of {alpha}-SiO{sub 2}, which indicates an average nonlinear optical susceptibility, Left-Pointing-Angle-Bracket d{sub eff} Right-Pointing-Angle-Bracket {sub exp} of 2.8 pm/V. Additional SHG measurements reveal that the material is not phase-matchable (Type 1). The magnitudes of out-of-center distortions and dipole moment calculations for TiF{sub 6} octahedra will be also reported. - Graphical abstract: The out-of-center distortion of TiF{sub 6} octahedron in the polar noncentrosymmetric [C(NH{sub 2}){sub 3}]{sub 2}TiF{sub 6} is attributable to the hydrogen-bonding interactions between the F in TiF{sub 6} octahedron and the H-N in the [C(NH{sub 2}){sub 3}]{sup +}. Highlights: Black-Right-Pointing-Pointer Two titanium fluorides materials have been synthesized in high yields. Black-Right-Pointing-Pointer Hydrogen-bonds are crucial for the out-of-center distortion of TiF{sub 6} octahedra. Black-Right-Pointing-Pointer [C(NH{sub 2}){sub 3}]{sub 2}TiF{sub 6} has a SHG efficiency of 25

Concentration of uranium on TiO-PAN and NaTiO-PAN composite absorbers

International Nuclear Information System (INIS)

Motl, Alois; Sebesta, Ferdinand; John, Jan; Spendlikova, Irena; Nemec, Mojmir

2013-01-01

Inorganic ion exchangers have been extensively tested for use in separation and concentration of uranium from Surface water. Except for separation of uranium from uranium -Contaminated waste water (e.g. waste water from mining and milling of uranium, Waste from nuclear fuel reprocessing) their main area of application has been foreseen to be their use for extraction of uranium from sea water which could partially cover future needs of uranium. Another perspective area of application is pre-concentration of uranium from natural waters followed by uranium determination via various specialized techniques such as TRLFS or AMS. Possibilities of uranium extraction from sea water have been subject of several international conferences (e.g. Topical meetings on the Recovery of Uranium from Seawater in 1980's, ACS National Meetings 2012 etc.) and are critically evaluated in a review by Bitte or recently by Kim. In the Czech Republic uranium-selective inorganic ion exchangers might be applied for treatment of various wastes from uranium industry, namely underground Water, uranium milling over-balance water, or acid waste water from underground uranium leaching and also like in other countries for determination of uranium isotopic composition focusing on anthropogenic and natural 236 U content. Among the best performing inorganic ion exchangers for the above listed purposes hydrated titanium dioxide (abbreviated as TiO) and sodium titanate (abbreviated as NaTiO) can be listed. Properties of TiO and NaTiO were reviewed by Lehto. From the point of view of ion-exchange, properties of hydrated titanium oxide and sodium titanate are very similar. The main disadvantage of these ion exchangers for industrial-scale application is their insufficient mechanical stability. To improve this property, the sorption materials can be embedded into a binding matrix. Modified polyacrylonitrile (PAN) has been proposed at the Czech Technical University in Prague as a universal binding matrix for

Structural, electronic and elastic properties of the cubic CaTiO{sub 3} under pressure: A DFT study

Energy Technology Data Exchange (ETDEWEB)

Tariq, Saad, E-mail: saadigi@hotmail.com; Ahmed, Afaq; Tariq, Samar [Centre of Excellence in Solid State Physics, University of Punjab, Lahore, 54000 (Pakistan); Saad, Saher [Centre for High Energy Physics, University of the Punjab, Lahore (Pakistan)

2015-07-15

Using highly accurate FP-LAPW method with GGA approximation structural, electronic and elastic properties of cubic CaTiO{sub 3} have been calculated from 0-120 GPa range of pressure. It is observed that lattice constant, bond length and anisotropy factor decrease with increase in pressure. Also the brittle nature and indirect band-gap of the compound become ductile and direct band-gap respectively at 120 GPa. Moduli of elasticity, density of the material, Debye temperature and wave elastic wave velocities increase with increase in pressure. Spin dependent DOS’s plots show invariant anti-ferromagnetic nature of the compound under pressure. Our calculated results are in good agreement with available theoretical and experimental results.

Synthesis of TiO2 nanorod-decorated graphene sheets and their highly efficient photocatalytic activities under visible-light irradiation

International Nuclear Information System (INIS)

Lee, Eunwoo; Hong, Jin-Yong; Kang, Haeyoung; Jang, Jyongsik

2012-01-01

Highlights: ► TiO 2 nanorods were successfully decorated on the surface of graphene sheets. ► Population of TiO 2 nanorods can be controlled by changing experimental conditions. ► TiO 2 nanorod-decorated graphene sheets have an expanded light absorption range. ► TiO 2 nanorod-decorated graphene sheets showed unprecedented photocatalytic activity. - Abstract: The titanium dioxide (TiO 2 ) nanorod-decorated graphene sheets photocatalysts with different TiO 2 nanorods population have been synthesized by a simple non-hydrolytic sol–gel approach. Electron microscopy and X-ray diffraction analysis indicated that the TiO 2 nanorods are well-dispersed and successfully anchored on the graphene sheet surface through the formation of covalent bonds between Ti and C atoms. The photocatalytic activities are evaluated in terms of the efficiencies of photodecomposition and adsorption of methylene blue (MB) in aqueous solution under visible-light irradiation. The as-synthesized TiO 2 nanorod-decorated graphene sheets showed unprecedented photodecomposition efficiency compared to the pristine TiO 2 nanorods and the commercial TiO 2 (P-25, Degussa) under visible-light. It is believed that this predominant photocatalytic activity is due to the synergistic contribution of both a retarded charge recombination rate caused by a high electronic mobility of graphene and an increased surface area originated from nanometer-sized TiO 2 nanorods. Furthermore, photoelectrochemical study is performed to give deep insights into the primary roles of graphene that determines the photocatalytic activity.

Investigations of structural, morphological and optical properties of Cu:ZnO/TiO2/ZnO and Cu:TiO2/ZnO/TiO2 thin films prepared by spray pyrolysis technique

Directory of Open Access Journals (Sweden)

M.I. Khan

Full Text Available The aim of this research work is presented a comparison study of Cu:ZnO/TiO2/ZnO (Cu:ZTZ and Cu:TiO2/ZnO/TiO2 (Cu:TZT thin films deposited by spray pyrolysis technique on FTO substrates. After deposition, these films are annealed at 500 °C. XRD confirms the anatase phase of TiO2 and Hexagonal wurtzite phase of ZnO. SEM shows that Cu:TZT has more porous surface than Cu:ZTZ and also the root mean square (RMS roughness of Cu:TZT film is 48.96 and Cu:ZTZ film is 32.69. The calculated optical band gaps of Cu:TZT and Cu:ZTZ thin films are 2.65 eV and 2.6 eV respectively, measured by UV–Vis spectrophotometer. This work provides an environment friendly and low cost use of an abundant material for highly efficient dye sensitized solar cells (DSSCs. Keywords: Multilayer films, ZnO, TiO2, Cu

The Function of TiO2 with Respect to Sensitizer Stability in Nanocrystalline Dye Solar Cells

Directory of Open Access Journals (Sweden)

A. Barkschat

2008-01-01

Full Text Available Dyes of characteristically different composition have been tested with respect to long-term stability in operating standardized dye sensitized cells during a time period of up to 3600 hours. Selective solar illumination, the use of graded filters, and imaging of photocurrents revealed that degradation is linked to the density of photocurrent passed. Photoelectrochemical degradation was observed with all sensitizers investigated. Sensitization was less efficient and sensitizers were less photostable with nanostructured ZnO compared to nanostructured TiO2. The best performance was confirmed for cis-RuII(dcbpyH22(NCS2 on TiO2. However, it was 7–10 times less stable under other identical conditions on ZnO. Stability is favored by carboxylate anchoring and metal-centred electron transfer. In presence of TiO2, it is enhanced by formation of a stabilizing charge-transfer complex between oxidized Ru dye and back-bonding interfacial Ti3+ states. This is considered to be the main reason for the ongoing use of expensive Ru complexes in combination with TiO2. The local surface chemistry of the nanocrystalline TiO2 turned out to be a crucial factor for sensitizer stability and requires further investigation.

Fabrication and Characterization of New Ti-TiO2-Al and Ti-TiO2--Pt Tunnel Diodes

Directory of Open Access Journals (Sweden)

Yaksh Rawal

2012-01-01

Full Text Available Remotely empowered wireless sensor networks use different energy resources including photovoltaic solar cells, wireless power transmission, and batteries. As another option the electromagnetic energy available in the ambient can be harvested to power these remote sensors. This is particularly valuable if it is desirable to harvest the ambient energy available in the wide range of electromagnetic spectrum. This has motivated the research for developing energy harvesting devices which can absorb this energy and produce a DC voltage. Rectenna, an antenna coupled with a rectifier, is the main component used for absorbing electromagnetic radiation at GHz and THz frequencies. Rectifying MIM tunnel diodes are able to operate at tens and hundreds of GHz frequency. As the preliminary steps towards development of high-frequency rectifiers, this paper presents fabrication and DC characterization of two new MIM diodes, Ti-TiO2-Al and Ti-TiO2-Pt. G-V analysis of the fabricated diodes verifies tunneling. Brinkman-Dynes-Rowell model is used to extract oxide thickness of which the derived value is around 9 nm. Ti-TiO2-Pt diode exhibits rectification ratio of 15 at 0.495 V, which is more than rectification ratio reported in earlier works.

A Designed TiO2 /Carbon Nanocomposite as a High-Efficiency Lithium-Ion Battery Anode and Photocatalyst.

Science.gov (United States)

Peng, Liang; Zhang, Huijuan; Bai, Yuanjuan; Feng, Yangyang; Wang, Yu

2015-10-12

Herein, a peapod-like TiO2 /carbon nanocomposite has successfully been synthesized by a rational method for the first time. The novel nanostructure exhibits a distinct feature of TiO2 nanoparticles encapsulated inside and the carbon fiber coating outside. In the synthetic process, H2 Ti3 O7 nanotubes serve as precursors and templates, and glucose molecules act as the green carbon source. With the alliciency of hydrogen bonding between H2 Ti3 O7 and glucose, a thin polymer layer is hydrothermally assembled and subsequently converted into carbon fibers through calcinations under an inert atmosphere. Meanwhile, the precursors of H2 Ti3 O7 nanotubes are transformed into the TiO2 nanoparticles encapsulated in carbon fibers. The achieved unique nanocomposites can be used as excellent anode materials in lithium-ion batteries (LIBs) and photocatalytic reagents in the degradation of rhodamine B. Due to the synergistic effect derived from TiO2 nanoparticles and carbon fibers, the obtained peapod-like TiO2 /carbon cannot only deliver a high specific capacity of 160 mAh g(-1) over 500 cycles in LIBs, but also perform a much faster photodegradation rate than bare TiO2 and P25. Furthermore, owing to the low cost, environmental friendliness as well as abundant source, this novel TiO2 /carbon nanocomposite will have a great potential to be extended to other application fields, such as specific catalysis, gas sensing, and photovoltaics. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Effect of TiO2 nano fillers on the electrical conductivity of PSAN/TiO2 polymer nanocomposites

Science.gov (United States)

Ningaraju, S.; Munirathnamma, L. M.; Kumar, K. V. Aneesh; Ravikumar, H. B.

2016-05-01

The microstructural characterization of Polystyrene co-acrylonitrile and Titanium dioxide (PSAN/TiO2) nanocomposites has been performed by Positron Annihilation Lifetime Spectroscopy. The decrease of positron lifetime parameters viz. o-Ps lifetime (τ3) and free volume size (Vf) up to 0.6 wt% of TiO2 is attributed to the filling of free volume holes by TiO2 nanoparticles. The increased free volume size (Vf) after 0.6 wt% of TiO2 indicates the formation of interface due to TiO2 nanoclusters. The variation of electrical conductivity at the lower and higher concentration of TiO2 in (PSAN/TiO2) nanocomposites is attributed to the blocking effect and space charge effect respectively.

Photoelectrochemical oxidation of ibuprofen via Cu_2O-doped TiO_2 nanotube arrays

International Nuclear Information System (INIS)

Sun, Qiannan; Peng, Yen-Ping; Chen, Hanlin; Chang, Ken-Lin; Qiu, Yang-Neng; Lai, Shiau-Wu

2016-01-01

Highlights: • A p–n junction material was synthesized to enhance photocatalytic ability. • Cu_2O-doped TiO_2 nanotube arrays works as a photoanode in a PEC system. • Recombination of photo-generated holes and electrons were greatly reduced. • Synergetic effect was quantified in PEC degradation. • Recombination of photogenerated holes and electrons was greatly enhanced. - Abstract: A p–n junction based Cu_2O-doped TiO_2 nanotube arrays (Cu_2O-TNAs) were synthesized and used as a working anode in a photoelectrochemical (PEC) system. The results revealed that the Cu_2O-TNAs were dominated by the anatase phase and responded significantly to visible light. XPS analyses indicated that with an amount of 24.79% Cu doping into the structure, the band gap of Cu_2O-TNAs was greatly reduced. SEM images revealed that the supported TiO_2 nanotubes had diameters of approximately 80 nm and lengths of about 2.63 μm. Upon doping with Cu_2O, the TiO_2 nanotubes maintained their structural integrity, exhibiting no significant morphological change, favoring PEC applications. Under illumination, the photocurrent from Cu_2O/TNAs was 2.4 times larger than that from TNAs, implying that doping with Cu_2O significantly improved electron mobility by reducing the rate of recombination of electron-hole pairs. The EIS and Bode plot revealed that the estimated electron lifetimes, τ_e_l, of TNAs and Cu_2O/TNAs were 6.91 and 26.26 ms, respectively. The efficiencies of degradation of Ibuprofen by photoelectrochemical, photocatalytic (PC), electrochemical (EC) and photolytic (P) methods were measured.

Synthesis of Cu{sub 2}O/graphene/rutile TiO{sub 2} nanorod ternary composites with enhanced photocatalytic activity

Energy Technology Data Exchange (ETDEWEB)

Sun, Mingxuan, E-mail: mingxuansun@sues.edu.cn; Fang, Yalin; Wang, Ying; Sun, Shanfu; He, Jia; Yan, Zhi

2015-11-25

A ternary composite of Cu{sub 2}O, graphene and rutile TiO{sub 2} nanorods was prepared using Cu(CH{sub 3}COO){sub 2}·H{sub 2}O, graphene oxide and TiCl{sub 4} as the starting materials and its enhanced photocatalytic performance was demonstrated. Graphene/TiO{sub 2} nanorod composites (GT) were obtained by a simple hydrothermal method and then, Cu{sub 2}O was coupled onto the surface of graphene/rutile TiO{sub 2} to form Cu{sub 2}O/graphene/rutile TiO{sub 2} nanorod (CGT) composites via a chemical bath deposition process. The as-prepared sample was characterized by X-ray diffraction (XRD), emission field scanning electron microscope (FE-SEM), transmission electron microscopy (TEM), specific surface area analyzer (BET), Raman spectroscopy and ultraviolet–visible diffuse reflectance spectroscopy (UV–vis DRS). It is found that the introduction of graphene and Cu{sub 2}O has little effect on the morphology of TiO{sub 2} nanorods with average dimensions of 140 nm (length) × 30 nm (diameter) (L/D ratio ≈5). A red shift of light absorption edge and more absorption in the visible light region were observed for the resulted ternary samples compared with TiO{sub 2} and graphene/TiO{sub 2} composites. The photocatalytic activity was evaluated by the photodegradation of methylene blue under visible light irradiation, which showed 2.8 times corresponding enhancement of the degradation efficiency for the ternary composites compared with TiO{sub 2}. This work provides a new strategy to improve the visible light response of TiO{sub 2} and facilitate its application in environmental remediation. - Highlights: • A ternary composite of Cu{sub 2}O/graphene/rutile TiO{sub 2} nanorods were successfully fabricated. • Red shift and more absorption in the visible light region were observed for the ternary composites. • Improved photocatalytic degradation was detected with the introduction of Cu{sub 2}O and graphene. • Both Cu{sub 2}O and graphene played an important role

Al2TiO5-ZrTiO4-ZrO2 composites

International Nuclear Information System (INIS)

Parker, F.J.

1990-01-01

The characterization and properties of ceramic composites containing the phases Al 2 TiO 5 , ZrTiO 4 , and ZrO 2 are described. The low thermal expansions are apparently due to a combination of microcracking by the titanate phases and a contractive phase transformation by the ZrO 2 . The crystal chemistry and microstructure of the product are processing dependent. Although the composites represent a complex microcracking system, the low thermal expansions and high-temperature stability make them potential candidates for commercial application requiring thermal shock resistance

Photodegradation of rhodamine B and methyl orange over one-dimensional TiO2 catalysts under simulated solar irradiation

International Nuclear Information System (INIS)

Guo Changsheng; Xu Jian; He Yan; Zhang Yuan; Wang Yuqiu

2011-01-01

In this paper, two one-dimensional (1D) TiO 2 nanostructures, nanotube and nanowire were synthesized by a hydrothermal method using Degussa P25 TiO 2 as a precursor. The synthesized anatase TiO 2 nanotubes with the diameters of 10-20 nm and length of several hundred nanometers were formed from P25 and NaOH with the hydrothermal treatment temperature at 150 deg. C, and anatase TiO 2 nanowires with the diameters of 10-40 nm and length up to several micrometers were prepared at 180 deg. C. The photocatalytic activity of the two nanostructures was evaluated by degrading rhodamine B (RhB) and methyl orange (MO) in aqueous solutions under simulated solar light irradiation. The results suggested that the TiO 2 nanocatalysts displayed higher degradation activity compared to P25. For RhB, 98.9% and 91.9% of RhB were removed by nanotubes and nanowires, respectively after 60 min irradiation in comparison to the 81.8% removal by P25. Similar trend was observed for MO, with the removal percentage of 95.6%, 88.3% and 74.9%, respectively by TiO 2 nanotubes, nanowires and P25. Meanwhile, RhB and MO showed different photodegradation rates in nanotubes and nanowires suspensions, probably due to the morphology and crystal structure of the TiO 2 nanocatalysts which play important roles in the degradation activity of the catalysts.

Nanocompósitos semicondutores ZnO/TiO2: testes fotocatalíticos ZnO/TiO2 semiconductor nanocomposites: photocatalytic tests

Directory of Open Access Journals (Sweden)

Shirley Santana Silva

2010-01-01

Full Text Available Titanium dioxide is an efficient photocatalist, being possible to improve its efficiency with better charge separation which occurs when it is coupled with other semiconductors. Nanometric particles of ZnO were used to impregnate TiO2 P25 in order to optimize its photocatalytic properties. ZnO/TiO2 composites were obtained at different proportions and were characterized by X-ray diffraction (XRD, micro-Raman and diffuse reflectance spectroscopies, measurement of surface area (BET and scanning electron microscopy (SEM. Raman spectroscopy data revealed a change on the TiO2 surface due the presence of ZnO which was observed by an enlargement of TiO2 peaks and a change on the relation rate between anatase and rutile phases of the composites. The photodegradation of azo-dye Drimaren red revealed better efficiency for ZnO/TiO2 3% nanocomposite and for ZnO pure.

A quantum mechanical study of La-doped Pb(Zr,Ti)O{sub 3}

Energy Technology Data Exchange (ETDEWEB)

Stashans, Arvids [Grupo de Fisica de Cristales, Escuela de Electronica y Telecomunicaciones, Universidad Tecnica Particular de Loja, Apartado 11-01-608, Loja (Ecuador)]. E-mail: arvids@utpl.edu.ec; Maldonado, Frank [Grupo de Fisica de Cristales, Escuela de Electronica y Telecomunicaciones, Universidad Tecnica Particular de Loja, Apartado 11-01-608, Loja (Ecuador)

2007-04-15

Lanthanum-modified Pb(Zr,Ti)O{sub 3} (PZT) crystals have been investigated applying a quantum-mechanical approach based on the Hartree-Fock theory. A morphotropic phase boundary (MPB), PbZr{sub 0.53}Ti{sub 0.47}O{sub 3}, of the crystal was considered throughout the study. The obtained results show the outward atomic displacements with respect to the La impurity within the defective region and also the increase of covalent nature in the chemical bonding of the material. These outcomes are discussed and analyzed in light of the available experimental data. The occurrence of Jahn-Teller self-trapped electron polarons is predicted in the present report.

First principles investigation of structural, electronic, elastic and thermal properties of rare-earth-doped titanate Ln2TiO5

Directory of Open Access Journals (Sweden)

Hui Niu

2012-09-01

Full Text Available Systematic first-principles calculations based on density functional theory were performed on a wide range of Ln2TiO5 compositions (Ln = La, Ce, Pr, Nd, Sm, Gd, Tb, Dy and Y in order to investigate their structural, elastic, electronic, and thermal properties. At low temperature, these compounds crystallize in orthorhombic structures with a Pnma symmetry, and the calculated equilibrium structural parameters agree well with experimental results. A complete set of elastic parameters including elastic constants, Hill's bulk moduli, Young's moduli, shear moduli and Poisson's ratio were calculated. All Ln2TiO5 are ductile in nature. Analysis of densities of states and charge densities and electron localization functions suggests that the oxide bonds are highly ionic with some degree of covalency in the Ti-O bonds. Thermal properties including the mean sound velocity, Debye temperature, and minimum thermal conductivity were obtained from the elastic constants.

Hierarchical FeTiO3-TiO2 hollow spheres for efficient simulated sunlight-driven water oxidation.

Science.gov (United States)

Han, Taoran; Chen, Yajie; Tian, Guohui; Wang, Jian-Qiang; Ren, Zhiyu; Zhou, Wei; Fu, Honggang

2015-10-14

Oxygen generation is the key step for the photocatalytic overall water splitting and considered to be kinetically more challenging than hydrogen generation. Here, an effective water oxidation catalyst of hierarchical FeTiO3-TiO2 hollow spheres are prepared via a two-step sequential solvothermal processes and followed by thermal treatment. The existence of an effective heterointerface and built-in electric field in the surface space charge region in FeTiO3-TiO2 hollow spheres plays a positive role in promoting the separation of photoinduced electron-hole pairs. Surface photovoltage, transient-state photovoltage, fluorescence and electrochemical characterization are used to investigate the transfer process of photoinduced charge carriers. The photogenerated charge carriers in the hierarchical FeTiO3-TiO2 hollow spheres with a proper molar ratio display much higher separation efficiency and longer lifetime than those in the FeTiO3 alone. Moreover, it is suggested that the hierarchical porous hollow structure can contribute to the enhancement of light utilization, surface active sites and material transportation through the framework walls. This specific synergy significantly contributes to the remarkable improvement of the photocatalytic water oxidation activity of the hierarchical FeTiO3-TiO2 hollow spheres under simulated sunlight (AM1.5).

Vertically aligned TiO2 nanorods-woven carbon fiber for reinforcement of both mechanical and anti-wear properties in resin composite

Science.gov (United States)

Fei, Jie; Zhang, Chao; Luo, Dan; Cui, Yali; Li, Hejun; Lu, Zhaoqing; Huang, Jianfeng

2018-03-01

A series of TiO2 nanorods were successfully grown on woven carbon fiber by hydrothermal method to reinforce the resin composite. The TiO2 nanorods improved the mechanical interlocking among woven carbon fibers and resin matrix, resulting in better fibers/resin interfacial bonding. Compared with desized-woven carbon fiber, the uniform TiO2 nanorods array resulted in an improvement of 84.3% and 73.9% in the tensile and flexural strength of the composite. However, the disorderly TiO2 nanorods on woven carbon fiber leaded to an insignificant promotion of the mechanical strength. The enhanced performance of well-proportioned TiO2 nanorods-woven carbon fiber was also reflected in the nearly 56% decrease of wear rate, comparing to traditional woven carbon fiber reinforced composite.

Corrosion Behavior and Strength of Dissimilar Bonding Material between Ti and Mg Alloys Fabricated by Spark Plasma Sintering

Science.gov (United States)

Pripanapong, Patchara; Kariya, Shota; Luangvaranunt, Tachai; Umeda, Junko; Tsutsumi, Seiichiro; Takahashi, Makoto; Kondoh, Katsuyoshi

2016-01-01

Ti and solution treated Mg alloys such as AZ31B (ST), AZ61 (ST), AZ80 (ST) and AZ91 (ST) were successfully bonded at 475 °C by spark plasma sintering, which is a promising new method in welding field. The formation of Ti3Al intermetallic compound was found to be an important factor in controlling the bonding strength and galvanic corrosion resistance of dissimilar materials. The maximum bonding strength and bonding efficiency at 193 MPa and 96% were obtained from Ti/AZ91 (ST), in which a thick and uniform nano-level Ti3Al layer was observed. This sample also shows the highest galvanic corrosion resistance with a measured galvanic width and depth of 281 and 19 µm, respectively. The corrosion resistance of the matrix on Mg alloy side was controlled by its Al content. AZ91 (ST) exhibited the highest corrosion resistance considered from its corrode surface after corrosion test in Kroll’s etchant. The effect of Al content in Mg alloy on bonding strength and corrosion behavior of Ti/Mg alloy (ST) dissimilar materials is discussed in this work. PMID:28773788

Corrosion Behavior and Strength of Dissimilar Bonding Material between Ti and Mg Alloys Fabricated by Spark Plasma Sintering

Directory of Open Access Journals (Sweden)

Patchara Pripanapong

2016-08-01

Full Text Available Ti and solution treated Mg alloys such as AZ31B (ST, AZ61 (ST, AZ80 (ST and AZ91 (ST were successfully bonded at 475 °C by spark plasma sintering, which is a promising new method in welding field. The formation of Ti3Al intermetallic compound was found to be an important factor in controlling the bonding strength and galvanic corrosion resistance of dissimilar materials. The maximum bonding strength and bonding efficiency at 193 MPa and 96% were obtained from Ti/AZ91 (ST, in which a thick and uniform nano-level Ti3Al layer was observed. This sample also shows the highest galvanic corrosion resistance with a measured galvanic width and depth of 281 and 19 µm, respectively. The corrosion resistance of the matrix on Mg alloy side was controlled by its Al content. AZ91 (ST exhibited the highest corrosion resistance considered from its corrode surface after corrosion test in Kroll’s etchant. The effect of Al content in Mg alloy on bonding strength and corrosion behavior of Ti/Mg alloy (ST dissimilar materials is discussed in this work.

Bone bonding bioactivity of Ti metal and Ti-Zr-Nb-Ta alloys with Ca ions incorporated on their surfaces by simple chemical and heat treatments.

Science.gov (United States)

Fukuda, A; Takemoto, M; Saito, T; Fujibayashi, S; Neo, M; Yamaguchi, S; Kizuki, T; Matsushita, T; Niinomi, M; Kokubo, T; Nakamura, T

2011-03-01

Ti15Zr4Nb4Ta and Ti29Nb13Ta4.6Zr, which do not contain the potentially cytotoxic elements V and Al, represent a new generation of alloys with improved corrosion resistance, mechanical properties, and cytocompatibility. Recently it has become possible for the apatite forming ability of these alloys to be ascertained by treatment with alkali, CaCl2, heat, and water (ACaHW). In order to confirm the actual in vivo bioactivity of commercially pure titanium (cp-Ti) and these alloys after subjecting them to ACaHW treatment at different temperatures, the bone bonding strength of implants made from these materials was evaluated. The failure load between implant and bone was measured for treated and untreated plates at 4, 8, 16, and 26 weeks after implantation in rabbit tibia. The untreated implants showed almost no bonding, whereas all treated implants showed successful bonding by 4 weeks, and the failure load subsequently increased with time. This suggests that a simple and economical ACaHW treatment could successfully be used to impart bone bonding bioactivity to Ti metal and Ti-Zr-Nb-Ta alloys in vivo. In particular, implants heat treated at 700 °C exhibited significantly greater bone bonding strength, as well as augmented in vitro apatite formation, in comparison with those treated at 600 °C. Thus, with this improved bioactive treatment process these advantageous Ti-Zr-Nb-Ta alloys can serve as useful candidates for orthopedic devices. Copyright © 2010 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

Microstructure of Reaction Zone Formed During Diffusion Bonding of TiAl with Ni/Al Multilayer

Science.gov (United States)

Simões, Sónia; Viana, Filomena; Koçak, Mustafa; Ramos, A. Sofia; Vieira, M. Teresa; Vieira, Manuel F.

2012-05-01

In this article, the characterization of the interfacial structure of diffusion bonding a TiAl alloy is presented. The joining surfaces were modified by Ni/Al reactive multilayer deposition as an alternative approach to conventional diffusion bonding. TiAl substrates were coated with alternated Ni and Al nanolayers. The nanolayers were deposited by dc magnetron sputtering with 14 nm of period (bilayer thickness). Joining experiments were performed at 900 °C for 30 and 60 min with a pressure of 5 MPa. Cross sections of the joints were prepared for characterization of their interfaces by scanning electron microscopy (SEM), transmission electron microscopy (TEM), scanning transmission electron microscopy (STEM), high resolution TEM (HRTEM), energy dispersive x-ray spectroscopy (EDS), and electron backscatter diffraction (EBSD). Several intermetallic compounds form at the interface, assuring the bonding of the TiAl. The interface can be divided into three distinct zones: zone 1 exhibits elongated nanograins, very small equiaxed grains are observed in zone 2, while zone 3 has larger equiaxed grains. EBSD analysis reveals that zone 1 corresponds to the intermetallic Al2NiTi and AlNiTi, and zones 2 and 3 to NiAl.

Perspective: A controversial benchmark system for water-oxide interfaces: H2O/TiO2(110)

Science.gov (United States)

Diebold, Ulrike

2017-07-01

The interaction of water with the single-crystalline rutile TiO2(110) surface has been the object of intense investigations with both experimental and computational methods. Not only is TiO2(110) widely considered the prototypical oxide surface, its interaction with water is also important in many applications where this material is used. At first, experimental measurements were hampered by the fact that preparation recipes for well-controlled surfaces had yet to be developed, but clear experimental evidence that water dissociation at defects including oxygen vacancies and steps emerged. For a perfect TiO2(110) surface, however, an intense debate has evolved whether or not water adsorbs as an intact molecule or if it dissociates by donating a proton to a so-called bridge-bonded surface oxygen atom. Computational studies agree that the energy difference between these two states is very small and thus depends sensitively on the computational setup and on the approximations used in density functional theory (DFT). While a recent molecular beam/STM experiment [Z.-T. Wang et al., Proc. Natl. Acad. Sci. U. S. A. 114(8), 1801-1805 (2017)] gives conclusive evidence for a slight preference (0.035 eV) for molecular water and a small activation energy of (0.36 eV) for dissociation, understanding the interface between liquid water and TiO2(110) arises as the next controversial frontier.

Formation of Ti(III) and Ti(IV) states in Ti{sub 3}O{sub 5} nano- and microfibers obtained from hydrothermal annealing of C-doped TiO{sub 2} on Si

Energy Technology Data Exchange (ETDEWEB)

Stem, Nair, E-mail: nairstem@hotmail.com [Laboratório de Sistemas Integráveis (LSI), Escola Politécnica, Universidade de São Paulo, Av. Prof. Luciano Gualberto 158, 05508900 São Paulo, SP (Brazil); Souza, Michele L.; Araújo de Faria, Dalva Lúcia Araújo [Laboratório de Espectroscopia Molecular (LEM), Instituto de Química, Universidade de São Paulo, Av. Prof. Lineu Prestes 748, 05508900 São Paulo, SP (Brazil); Santos Filho, Sebastião G. dos [Laboratório de Sistemas Integráveis (LSI), Escola Politécnica, Universidade de São Paulo, Av. Prof. Luciano Gualberto 158, 05508900 São Paulo, SP (Brazil)

2014-05-02

In this work, it is investigated the formation of Ti(III) and Ti(IV) states at the surface and in the bulk of the Ti{sub 3}O{sub 5} material grown as meshes of nano- and micro-fibers obtained from hydrothermal annealing of C-doped TiO{sub 2} on Si. The topography and distribution of the fibers in the meshes were characterized by atomic force microscopy. When the fiber distribution was more compact, a higher photoluminescence signal at 850 nm (1.46 eV) was obtained, indicating the presence of a higher number of defects corresponding to the Ti(III) sites. From X-ray photoelectron spectroscopy, it was obtained a Ti(III)/Ti(IV) ratio much lower than the expected value for the Ti{sub 3}O{sub 5} phase (2 Ti(III): 1 Ti(IV)). The discrepancy was mainly attributed to the reaction of surface Ti(III) states of the Ti{sub 3}O{sub 5} fibers with water during the hydrothermal annealing, resulting in surface Ti(IV) with -OH radicals. On the other hand, X-ray photoelectron spectroscopy also indicated that substitutional and interstitial carbon atoms coexist, elemental carbon exists in the samples due to the co-deposition process and, as a result, the carbon inside of the TiO{sub 2} rutile lattice is acting as one of the precursors for the formation of Ti{sub 3}O{sub 5}. - Highlights: • Ti(III) states are detected inside of Ti{sub 3}O{sub 5} nano- and microfibers. • Ti(IV) states are predominantly detected on the surface of Ti{sub 3}O{sub 5} nano- and microfibers. • Photoluminescence at 850 nm for Ti{sub 3}O{sub 5} is due to defects associated to Ti(III). • Rutile possibly changes to C2/m Ti{sub 3}O{sub 5} during the hydrothermal annealing of C-doped TiO{sub 2}.

Enhanced photocatalytic activity towards degradation and H{sub 2} evolution over one dimensional TiO{sub 2}@MWCNTs heterojunction

Energy Technology Data Exchange (ETDEWEB)

Zhang, Xiao [CAS Key Laboratory of Standardization and Measurement for Nanotechnology, CAS Center for Excellence in Nanoscience, National Center for Nanoscience and Technology, Beijing 100190 (China); Key Laboratory of Luminescence and Optical Information of the Ministry of Education Institute of Optoelectronics Technology, Beijing Jiaotong University, Beijing 100044 (China); Cao, Shuang; Wu, Zhijiao [CAS Key Laboratory of Standardization and Measurement for Nanotechnology, CAS Center for Excellence in Nanoscience, National Center for Nanoscience and Technology, Beijing 100190 (China); Zhao, Suling, E-mail: slzhao@bjtu.edu.cn [Key Laboratory of Luminescence and Optical Information of the Ministry of Education Institute of Optoelectronics Technology, Beijing Jiaotong University, Beijing 100044 (China); Piao, Lingyu, E-mail: piaoly@nanoctr.cn [CAS Key Laboratory of Standardization and Measurement for Nanotechnology, CAS Center for Excellence in Nanoscience, National Center for Nanoscience and Technology, Beijing 100190 (China)

2017-04-30

Highlights: • One dimensional TiO{sub 2}@MWCNTs core-shell photocatalyst constructed. • The TiO{sub 2} nanoparticles are highly dispersed on the MWCNTs. • The layer thickness adjusted for different nanocomposites. • The 1D heterojunction enhancing electron transfers. - Abstract: With the distinct electronic and optical properties, multiwall carbon nanotubes (MWCNTs) are identified as an outstanding catalyst support, which can effectively improve the performance of the TiO{sub 2} photocatalysts. Herein, the unique one dimensional TiO{sub 2}@MWCNTs nanocomposites have been prepared by a facile hydrothermal method. The TiO{sub 2} coating layers are extremely uniform and the thickness is adjustable for different nanocomposites. XPS measurements confirm that intimate electronic interactions are existed between MWCNTs and TiO{sub 2} via interfacial Ti−O−C bond and the photoluminescence intensity of the TiO{sub 2}@MWCNTs nanocomposites are effectively quenched compared with pure TiO{sub 2}, suggesting the fast electron transfer rates. The thickness of TiO{sub 2} coating layers of the TiO{sub 2}@MWCNTs nanocomposites plays a significant role in the photocatalytic degradation of organic pollutants, such as methylene blue (MB) and Rhodamine B (RhB), and photocatalytic H{sub 2} evolution from water. Due to the formation of one dimensional heterojunction of TiO{sub 2}@MWCNTs nanocomposites and the positive synergistic effect between TiO{sub 2} and carbon nanotubes, it is found that the photocatalytic activity of the system is significantly improved.

Formation of Sol Gel Dried Droplets of Carbon Doped Titanium Dioxide (TiO2) at Low Temperature via Electrospraying

Science.gov (United States)

Halimi, S. U.; Hashib, S. Abd; Abu Bakar, N. F.; Ismail, S. N.; Nazli Naim, M.; Rahman, N. Abd; Krishnan, J.

2018-05-01

The high band gap energy of TiO2 and inconsistency in particles size has imposed a significant drawback on TiO2 applications. Dried droplets of carbon-doped TiO2 fine particles were produced by using electrospraying technique. The C-doped TiO2 particles were prepared by hydrolysis of titanium isopropoxide with the addition of carbon precursor followed by electrospraying the suspension in stable Taylor cone-jet mode. Coulomb fission of charged droplets from the electrospraying technique successfully transformed dispersed liquid C-doped TiO2 particles into solid. The deposited C-doped TiO2 droplets were collected on aluminium substrates placed at working distances of 10 to 20 cm from the tip of the electrospray needle. The collected C-doped TiO2 droplets were characterized by using FESEM, UV-Vis, FTIR and XRD. By increasing the working distance, the average droplets size of the deposited C-doped TiO2 was reduced from ±163.2 nm to ±147.56 nm. UV-Vis analysis showed a strong absorption in the visible-light region and about 93 nm red shift of the onset spectrum for C-doped TiO2. The red shift indicates an increase in photocatalytic efficiency by reducing the TiO2 band gap energy from 3.0 eV to 2.46 eV and shifting its activity to the visible-light region. FTIR analysis indicated the presence of Ti-C and C-O chemical bonding in the C-doped TiO2.

Structure and dye-sensitized solar cell application of TiO2 nanotube arrays fabricated by the anodic oxidation method

Science.gov (United States)

Ok, Seon-Yeong; Cho, Kwon-Koo; Kim, Ki-Won; Ryu, Kwang-Sun

2010-05-01

Well-ordered TiO2 nanotube arrays were fabricated by the potentiostatic anodic oxidation method using pure Ti foil as a working electrode and ethylene glycol solution as an electrolyte with the small addition of NH4F and H2O. The influence of anodization temperature and time on the morphology and formation of TiO2 nanotube arrays was examined. The TiO2 nanotube arrays were applied as a photoelectrode to dye-sensitized solar cells. Regardless of anodizing temperature and time, the average diameter and wall thickness of TiO2 nanotube arrays show a similar value, whereas the length increases with decreasing reaction temperature. The conversion efficiency is very low, which is due to a morphology breaking of the TiO2 nanotube arrays in the manufacturing process of a photoelectrode.

A quantum-mechanical study of ZnO and TiO2 based dye sensitized solar cells

Energy Technology Data Exchange (ETDEWEB)

Cicero, Giancarlo [Chemical Engineering and Materials Science Department, Politecnico of Torino, Torino (Italy); Mallia, Giuseppe; Liborio, Leandro [Imperial College London, Thomas Young Centre, Chemistry Department, London (United Kingdom); Harrison, Nicholas M. [Imperial College London, Thomas Young Centre, Chemistry Department, London (United Kingdom); STFC, Daresbury Laboratory, Daresbury, Warrington WA4 4AD (United Kingdom)

2010-07-01

Since the pioneering work of Regan and Graetzel, a great attention has been paid to dye sensitized solar cell (DSC) as cheap, effective and environmentally benign candidates for a new generation solar power devices. Optimization of the DSC is still a challenging task as it is a highly complex interacting molecular system. Surface properties of the oxide and in particular proper sensitization with dye molecules may highly affect the efficiency of these cells. Aim of this study is to address the binding of cathecol and isonicotinic acid to oxide surfaces usually employed in DSC, namely ZnO and TiO{sub 2}, in terms of geometry, stability, electronic structure and band alignment. To this end, we employ quantum mechanical simulations based on hybrid density functional theory. Our analysis helps understanding whether the difference between ZnO and TiO{sub 2} in photoeletricity generation efficiency is due to the changes in the bonding geometry of the dye anchoring groups or to electronic effects.

Synthesis of Ag-loaded SrTiO_3/TiO_2 heterostructure nanotube arrays for enhanced photocatalytic performances

International Nuclear Information System (INIS)

Hu, Zijun; Chen, Da; Zhan, Xiaqiang; Wang, Fang; Qin, Laishun; Huang, Yuexiang

2017-01-01

In this work, the effect of loading Ag nanoparticles on the photocatalytic activity of SrTiO_3/TiO_2 nanotube arrays (TNTAs) was investigated. TNTAs were partially transformed to SrTiO_3 through a hydrothermal treatment, which could preserve the tubular structure of TNTAs, and then, Ag nanoparticles were well deposited on the surface of SrTiO_3/TNTAs heterostructure by a chemical reduction process. Compared to the TNTAs sample, the Ag-loaded SrTiO_3/TNTAs sample showed significantly enhanced photocatalytic activities for photodegradation of rhodamine B. The enhanced photocatalytic activity of Ag-loaded SrTiO_3/TNTAs could be attributed to the increased optical absorption as well as the efficient charge transfer and separation of photogenerated electron-hole pairs induced by the SrTiO_3/TNTAs heterojunction and the Schottky barrier between metallic Ag and SrTiO_3/TNTAs. On the basis of the trapping experiments, the possible photocatalytic mechanism was also discussed. (orig.)

First-principle investigations on the structural dynamics of Ti2GaN

International Nuclear Information System (INIS)

Yang, Z.J.; Li, J.; Linghu, R.F.; Cheng, X.L.; Yang, X.D.

2013-01-01

Highlights: •Our calculated lattice parameter of Ti 2 GaN shows that c axis is always stiffer than a axis. •The elastic constants investigations demonstrated that the Ti 2 GaN is meta-stable between 350 and 600 GPa. •We observed an abnormal c-axis expansion behavior within 350–600 GPa resulting from the expansion of the Ti–Ti bond length and the increase of the Ti–Ti bond populations. •Study on the density of states we found that the Ti s and p electrons shift towards higher energies with pressure. -- Abstract: We report a first-principle study on the elastic and electronic properties of the nanolaminate Ti 2 GaN. Our calculated lattice parameter shows that c axis is always stiffer than a axis. The elastic constants investigations demonstrated that Ti 2 GaN is stable over a wide pressure range of 0–1000 GPa with the only exception of 350–600 GPa owing to the elastic softening. The softening behaviors of the Young’s and shear moduli are also found in the same pressure range of 350–600 GPa, indicating a structural metastability. Investigation on the axial compressibility we observed an abnormal c-axis expansion behavior within a pressure range of 350–600 GPa, resulting from the expansion of the Ti–Ti bond length and the increase of the Ti–Ti bond population. Study on the density of states (DOSs) we found that the Ti s and Ti p electrons shift towards higher energies with pressure

Structure determinations for Ca3Ti2O7, Ca4Ti3O10, Ca3.6Sr0.4Ti3O10 and a refinement of Sr3Ti2O7

International Nuclear Information System (INIS)

Elcombe, M.M.; Kisi, E.H.; Hawkins, K.D.; White, T.J.; Goodman, P.; Matheson, S.

1991-01-01

The structures of the orthorhombic Ruddlesden-Popper (A n+1 B n X 3n+1 ) phases Ca 3 Ti 2 O 7 (n=2) refined from neutron powder diffraction data at λ=1.893 A. They consist of coherent intergrowths of perovskite (CaTiO 3 ) blocks, n TiO 6 octahedra thick, with single layers of CaO having a distorted NaCl configuration. TiO 6 octahedra are tilted and distorted in a very similar fashion to those in CaTiO 3 (n=∞). This fact was used to determine the space groups of the layered structures. Convergent-beam electron diffraction patterns are best matched by calculations in the above space groups which are thus confirmed. Octahedral tilt angles increase slightly in the sequence n=2, 3, ∞. Strontium addition reduces the octahedral tilt angles because of preferential substitution of Sr on the Ca sites within the perovskite blocks of Ca 4 Ti 3 O 10 . The algorithm used to produce starting models for structure refinements is thought to be generally applicable to Ruddlesden-Popper and possibly other layered perovskite structures. It furnishes the predictions: (a) all n-even compounds in the Ca n+1 Ti n O 3n+1 series will have space group Ccm2 1 , (b) all n-odd compounds in this series will have space group Pcab, (c) all A n+1 B n X 3n+1 series for which the n=∞ end member (ABX 3 ) is isostructural with CaTiO 3 will be isostructural with the compounds reported above (e.g. Ca n+1 Zr n O 3n+1 ). (orig./WL)

Properties of TiO2 prepared by acid treatment of BaTiO3

International Nuclear Information System (INIS)

Okada, Kiyoshi; Yanagisawa, Tomoki; Kameshima, Yoshikazu; Nakajima, Akira

2007-01-01

TiO 3 powders were prepared by acid treatment of BaTiO 3 and their properties were investigated. The BaTiO 3 powder was subjected to HNO 3 in concentrations ranging from 10 -3 to 8 M at 90 deg. C for 0.5-6 h. Dissolution of BaTiO 3 and precipitation of TiO 2 occurred at acid concentrations of 2-5 M. BaTiO 3 dissolves completely to form a clear solution at reaction times of 0.5-1 h, but a rutile precipitate is formed after 2 h of acid treatment. By contrast, anatase is precipitated by adjusting the pH of the clear solution to 2-3 using NaOH or NH 4 OH solution. The rutile crystals were small and rod-shaped, consisting of many small coherent domains connected by grain boundaries with small inclination angles and edge dislocations, giving them a high specific surface area (S BET ). With increasing HNO 3 concentration, the S BET value increased from 100 to 170 m 2 /g while the crystallite size decreased from 25 to 11 nm. The anatase crystals obtained here were very small equi-axial particles with a smaller crystallite size than the rutile and S BET values of about 270 m 2 /g (higher than the rutile samples). The photocatalytic activity of these TiO 2 was determined from the decomposition rate of Methylene Blue under ultraviolet irradiation. Higher decomposition rates were obtained with larger crystallite sizes resulting from heat treatment. The maximum decomposition rates were obtained in samples heated at 500-600 deg. C. The photocatalytic activity of the TiO 2 was found to depend more strongly on the sample crystallite size than on S BET

Electrocatalytic activity of lithium polysulfides adsorbed into porous TiO2 coated MWCNTs hybrid structure for lithium-sulfur batteries

Science.gov (United States)

He, Xiulin; Hou, Huijie; Yuan, Xiqing; Huang, Long; Hu, Jingping; Liu, Bingchuan; Xu, Jingyi; Xie, Jia; Yang, Jiakuan; Liang, Sha; Wu, Xu

2017-01-01

Lithium-sulfur batteries have attracted great attention because of their high energy density, environmental friendliness, natural abundance and intrinsically low cost of sulfur. However, their commercial applications are greatly hindered by rapid capacity decay due to poor conductivity of electrode, fast dissolution of the intermediate polysulfides into the electrolyte, and the volume expansion of sulfur. Herein, we report a novel composite MWCNTs@TiO2-S nanostructure by grafting TiO2 onto the surface of MWCNTs, followed by incorporating sulfur into the composite. The inner MWCNTs improved the mechanical strength and conductivity of the electrode and the outer TiO2 provided the adsorption sites to immobilize polysulfides due to bonding interaction between TiO2 and polysulfides. The MWCNTs@TiO2-S composite with a mass ratio of 50% (MWCNTs in MWCNTs@TiO2) exhibited the highest electrochemistry performance among all compositing ratios of MWCNTs/TiO2. The performance improvement might be attributed to the downward shift of the apparent Fermi level to a more positive potential and electron rich space region at the interface of MWCNTs-TiO2 that facilitates the reduction of lithium polysulfide at a higher potential. Such a novel hybrid structure can be applicable for electrode design in other energy storage applications. PMID:28098167

Effect of oxygen incorporation on the structure and elasticity of Ti-Al-O-N coatings synthesized by cathodic arc and high power pulsed magnetron sputtering

Energy Technology Data Exchange (ETDEWEB)

Hans, M., E-mail: hans@mch.rwth-aachen.de; Baben, M. to; Music, D.; Ebenhöch, J.; Schneider, J. M. [Materials Chemistry, RWTH Aachen University, Kopernikusstr. 10, D-52074 Aachen (Germany); Primetzhofer, D. [Department of Physics and Astronomy, Uppsala University, Lägerhyddsvägen 1, S-75120 Uppsala (Sweden); Kurapov, D.; Arndt, M.; Rudigier, H. [Oerlikon Balzers Coating AG, Iramali 18, LI-9496 Balzers, Principality of Liechtenstein (Liechtenstein)

2014-09-07

Ti-Al-O-N coatings were synthesized by cathodic arc and high power pulsed magnetron sputtering. The chemical composition of the coatings was determined by means of elastic recoil detection analysis and energy dispersive X-ray spectroscopy. The effect of oxygen incorporation on the stress-free lattice parameters and Young's moduli of Ti-Al-O-N coatings was investigated by X-ray diffraction and nanoindentation, respectively. As nitrogen is substituted by oxygen, implications for the charge balance may be expected. A reduction in equilibrium volume with increasing O concentration is identified by X-ray diffraction and density functional theory calculations of Ti-Al-O-N supercells reveal the concomitant formation of metal vacancies. Hence, the oxygen incorporation-induced formation of metal vacancies enables charge balancing. Furthermore, nanoindentation experiments reveal a decrease in elastic modulus with increasing O concentration. Based on ab initio data, two causes can be identified for this: First, the metal vacancy-induced reduction in elasticity; and second, the formation of, compared to the corresponding metal nitride bonds, relatively weak Ti-O and Al-O bonds.

Effect of oxygen incorporation on the structure and elasticity of Ti-Al-O-N coatings synthesized by cathodic arc and high power pulsed magnetron sputtering

International Nuclear Information System (INIS)

Hans, M.; Baben, M. to; Music, D.; Ebenhöch, J.; Schneider, J. M.; Primetzhofer, D.; Kurapov, D.; Arndt, M.; Rudigier, H.

2014-01-01

Ti-Al-O-N coatings were synthesized by cathodic arc and high power pulsed magnetron sputtering. The chemical composition of the coatings was determined by means of elastic recoil detection analysis and energy dispersive X-ray spectroscopy. The effect of oxygen incorporation on the stress-free lattice parameters and Young's moduli of Ti-Al-O-N coatings was investigated by X-ray diffraction and nanoindentation, respectively. As nitrogen is substituted by oxygen, implications for the charge balance may be expected. A reduction in equilibrium volume with increasing O concentration is identified by X-ray diffraction and density functional theory calculations of Ti-Al-O-N supercells reveal the concomitant formation of metal vacancies. Hence, the oxygen incorporation-induced formation of metal vacancies enables charge balancing. Furthermore, nanoindentation experiments reveal a decrease in elastic modulus with increasing O concentration. Based on ab initio data, two causes can be identified for this: First, the metal vacancy-induced reduction in elasticity; and second, the formation of, compared to the corresponding metal nitride bonds, relatively weak Ti-O and Al-O bonds

NaLaTi_2O_6 nanosheet as a potential anode material for lithium ion batteries

International Nuclear Information System (INIS)

Geng, Qiao; Cao, Liyun; Kong, Xingang; Xu, Zhanwei; Huang, Jianfeng; Li, Jiayin; Cheng, Yayi

2016-01-01

Highlights: • NaLaTi_2O_6 nanosheet was achieved by a simple one-step hydrothermal method. • NaLaTi_2O_6 was reported for the first time as an anode material. • NaLaTi_2O_6 shown a high discharge capacity of about 180 mAh/g at 100 mA/g. - Abstract: NaLaTi_2O_6 nanosheet was achieved by one-step hydrothermal method and was reported for the first time as an anode material for lithium ion batteries. The phase structure and morphology analysis reveals that pure pervoskite NaLaTi_2O_6 possesses nanosheet morphology with thickness of about 20 nm and length of several hundred nanometers. The electrochemical performances demonstrate that NaLaTi_2O_6 has a good lithium ion insertion/extraction ability with a discharge capacity of about 180 mAh/g, which is slightly larger than Li_4Ti_5O_1_2 theoretical capacity (175 mAh/g). Even more, after 1000 charge-discharge cycles at 100 mA/g, it still maintains a discharge capacity of 165 mAh/g, suggesting that NaLaTi_2O_6 could be explored as a potential anode material for lithium ion batteries.