Density functional theory study of TiO2 Brookite (100), (110) and (210) surfaces doped with ruthenium (RU) and platinum (Pt) for application in dye sensitized solar cell

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dc.contributor.advisor Maluta, E.N.
dc.contributor.advisor Maphanga, R. R.
dc.contributor.author Dima, Ratshilumela Steve
dc.date 2017
dc.date.accessioned 2018-05-26T09:59:01Z
dc.date.available 2018-05-26T09:59:01Z
dc.date.issued 2018-05-18
dc.identifier.uri http://hdl.handle.net/11602/1095
dc.description MSc (Physics)
dc.description Department of Physics
dc.description.abstract Since the discovery of water photolysis on a TiO2 electrode by Fujishima and Honda in 1972, TiO2 has attracted extensive attention as an ideal photocatalytic material because of its excellent properties such as high activity, good stability, nontoxicity and low cost. Hence, it has been widely used in the fields of renewable energy and ecological environmental protection. However, as a wide band gap oxide semiconductor (Eg = 3.14 eV), brookite TiO2 can only show photocatalytic activity under UV light irradiation (λ < 387.5 nm) that accounts for only a small portion of solar energy (approximately 5 %), in contrast to visible light for a major part of solar energy (approximately 45 %). Therefore, effectively utilizing sunlight is the most challenging subject for the extensive application of TiO2 as a photocatalyst. Due to the unique d electronic configuration and spectral characteristics of transition metals, transition metal doping is one of the most effective approaches to extend the absorption edge of TiO2 to the visible light region. This method of doping either inserts a new band into the original band gap or modifies either the conduction band or valence band, improving the photocatalytic activity of TiO2 to some degree. In this work, the structural, electronic and optical properties of doped and undoped TiO2 (100), (110) and (210) surfaces were performed using first principle calculations based on DFT using a plane-wave pseudopotential method. The generalized gradient approximation was used in the scheme of Perdew-Burke-Ernzerhof to describe the exchangecorrelation functional as implemented in the Cambridge Sequential Total Energy Package code in the Materials Studio of BIOVIA. The metal dopants shift the absorption to longer wavelengths and improves optical absorbance in visible and near- IR region. The un-doped (210) surface showed some activity in the visible and near IR region. en_US
dc.description.sponsorship NRF en_US
dc.format.extent 1 online resource (xi, 77 leaves : illustrations (some color)
dc.language.iso en en_US
dc.rights University of Venda
dc.subject Water photolysics en_US
dc.subject Electrode en_US
dc.subject T1O2 en_US
dc.subject Photocatalytic en_US
dc.subject Brookite en_US
dc.subject.ddc 541.395
dc.subject.lcsh Photocatalysis
dc.subject.lcsh Materials-- Technological innovations
dc.subject.lcsh Catalysis
dc.subject.lcsh Electrocatalysis
dc.subject.lcsh Spillover (Chemistry)
dc.title Density functional theory study of TiO2 Brookite (100), (110) and (210) surfaces doped with ruthenium (RU) and platinum (Pt) for application in dye sensitized solar cell en_US
dc.type Dissertation en_US

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