Adsorption of aromatic molecules on rutile TiO2(110) surfaces

Download

index.pdf

Date

2009

Author

Mesta, Murat

Metadata

Show full item record

Item Usage Stats

170
views

78
downloads

Transition metal oxides having high dielectric constants and wide band gaps find very important and interesting technological applications in surface physics. In particular, titania is the most commonly used material in heterogeneous catalysis because of its stable and flat surfaces. Having Ti cations at different charge states within the system brings about various novel electronic properties which are mainly surface related. Adsorption of catalytically important or chemically useful molecules on titania surfaces are investigated, electronic energy bands and charge densities are calculated from first principles using the density functional theory in the GGA scheme. The comparisons with the leading theories and existing experimental data are maid.

Subject Keywords

Physics., Plasma Physics.

URI

http://etd.lib.metu.edu.tr/upload/3/12610928/index.pdf
https://hdl.handle.net/11511/19062

Collections

Graduate School of Natural and Applied Sciences, Thesis

Suggestions

OpenMETU
Core

Adsorption of gold atoms on anatase TiO2 (100)-1x1 surface Vural, Kıvılcım Başak; Ellialtıoğlu, Süleyman Şinasi; Department of Physics (2009) In this work the electronic and structural properties of anatase TiO2 (100) surface and gold adsorption have been investigated by using the first-principles calculations based on density functional theory (DFT). TiO2 is a wide band-gap material and to this effects it finds numerous applications in technology such as, cleaning of water, self-cleaning, coating, solar cells and so on. Primarily, the relation between the surface energy of the anatase (100)-1x1 phase and the TiO2-layers is examined. After an app...
Numerical investigation of a dc glow discharge in an argon gas: two-component plasma model Kemaneci, Efe Hasan; Rafatov, İsmail; Department of Physics (2009) This thesis deals with a one and two dimensional numerical modeling of a low-pressure DC glow discharge in argon gas. We develop two-component fluid model which uses the diffusion-drift theory for the gas discharge plasma and consists of continuity equations for electrons and ions, as well as Poisson equation for electric field. Numerical method is based on the control volume technique. Calculations are carried out in MATLAB environment. Computed results are compared with the classic theory of glow discharg...
Investigation of electrical and optical properties of ag-in-se based devices Kaleli, Murat; Parlak, Mehmet; Department of Physics (2010) Ternary chalcopyrite compound semiconductors have received much attention as the absorbing layers in the polycrystalline thin film solar cell structures. Most widely used one is CuInSe2 and CuInGaSe2 structures, but there are some diffusion problems with copper atoms in the structure. On the other hand, AgInSe2 is promising material with several advantages over the CuInSe2. The aim of this study was to investigate and optimize the production and post-production methods of the Ag-In-Se thin film based hetero...
Simulation of the stabilization of magnetic islands by ecrh and eccd Ayten, Bircan; Bilikmen, Kadri Sinan; Department of Physics (2009) An almost universal instability in high pressure plasmas is the Neoclassical Tearing Mode (NTM). NTMs are driven by local perturbations in the current density and result in magnetic island like deformations of the magnetic topology. They can be stabilized by compensating the current perturbations with local electron cyclotron resonance heating (ECRH) or with non-inductive current drive (ECCD). The modified Rutherford equation describes the nonlinear evolution of tearing modes as determined by various contri...
Density functional theory investigation of TiO2 anatase nanosheets Sayın, Ceren Sibel; Toffoli, Hande; Department of Physics (2009) In this thesis, the electronic properties of nanosheets derived from TiO2 anatase structure which acts as a photocatalyst, are investigated using the density functional theory. We examine bulk constrained properties of the nanosheets derived from the (001) surface and obtain their optimized geometries. We investigate properties of lepidocrocite-type TiO2 nanosheets and nanotubes of different sizes formed by rolling the lepidocrocite nanosheets. We show that the stability and the band gaps of the considered ...

Citation Formats

M. Mesta, “Adsorption of aromatic molecules on rutile TiO2(110) surfaces,” M.S. - Master of Science, Middle East Technical University, 2009.