The oxidation of Ti terminated NiTi surfaces is investigated with density functional theory. The surfaces considered are (001) and (110) of the austenite phase (B2) and (010) of the martensite phase (B19’). The favored adsorption sites for atomic oxygen are fourfold hollow on B2 (001), and twofold bridged between two surface Ti atoms on B2 (110) and B19’ (010). Adsorption of one oxygen molecule...

The visible-light response is a necessary condition for titanium dioxide (TiO2) photocatalyst to function as visible light active photocatalyst. This can be solved by investigation of the bandgaps and optimization doping levels multivalency metal-doped TiO2. In this study, pure Cu, Fe, Ni-doped TiO2 photocatalysts were prepared sol‐gel method. characterized using XRD, FTIR, FESEM, EDX, N2 physi...

Titanium dioxide (TiO2) was doped with the combination of several metal ions including platinum (Pt), chromium (Cr), vanadium (V), and nickel (Ni). The doped TiO2 materials were synthesized by standard sol-gel methods with doping levels of 0.1 to 0.5 at.%. The resulting materials were characterized by x-ray diffraction (XRD), BET surface-area measurement, scanning electron microscopy (SEM), and...

Titanium dioxide (TiO2) was doped with the combination of several metal ions including platinum (Pt), chromium (Cr), vanadium (V), and nickel (Ni). The doped TiO2 materials were synthesized by standard sol-gel methods with the doping levels of 0.1 to 0.5 atom-%. The resulting materials were characterized by the X-ray diffraction (XRD), BET surface-area measurement, Scanning Electron Microscopy ...

The electronic structures, formation energies, and band edge positions of anatase TiO2 doped with transition metals have been analyzed by ab initio band calculations based on the density functional theory with the planewave ultrasoft pseudopotential method. The model structures of transition metal-doped TiO2 were constructed by using the 24-atom 2 × 1 × 1 supercell of anatase TiO2 with one Ti a...

Anatase TiO2 tree-like nanoarrays were prepared on various metal wires (Ti, W, Ni, etc.) through one-step facile hydrothermal reaction. The anatase TiO2 tree-like nanoarrays consist of long TiO2 nanowire trunks with direct charge transport channels, and a large number of short TiO2 nanorod branches with large surface areas. Fiber dye-sensitized solar cells (FDSSCs) based on the anatase TiO2 tre...

Semiconductor photocatalysis has been intensively studied in recent decades for a wide variety of application such as hydrogen production from water splitting and water and air treatment. The majority of photocatalysts are, however, wide band-gap semiconductors which are active only under UV irradiation. In order to effectively utilize visible solar radiation, this thesis investigates various t...

The modified TiO2 nanoparticles (NPs) to enhance their catalytic activities by doping them with the five transition metals (Cr, Mn, Fe, Co, and Ni) have been investigated using various surface analysis techniques such as scanning electron microscopy (SEM), Raman spectroscopy, scanning transmission X-ray microscopy (STXM), and high-resolution photoemission spectroscopy (HRPES). To compare cataly...

Current industrial catalysts for the water-gas shift reaction are commonly mixtures of Fe-Cr and Zn-Al-Cu oxides, used at temperatures between 350-500oC and 180250oC, respectively. These oxide catalysts are pyrophoric and normally require lengthy and complex activation steps before usage. Improved catalysts are being sought, particularly for lower temperature (e.g., at T<150oC, equilibrium lowe...

A high-throughput screening (HTS) method based on fluorescence imaging (FI) was implemented to evaluate the catalytic performance of selenide-modified nano-TiO2. Chemical ink-jet printing (IJP) technology was reformed to fabricate a catalyst library comprising 1405 (Ni(a)Cu(b)Cd(c)Ce(d)In(e)Y(f))Se(x)/TiO2 (M6Se/Ti) composite photocatalysts. Nineteen M6Se/Tis were screened out from the 1405 can...