Search for dissertations about: "DFT ZnO"

Found 5 swedish dissertations containing the words DFT ZnO.

  2. 1. Low dimensional Zinc- and Copper Oxides and their Electronic, Vibrational and Photocatalytic Properties

    Author : Jakob Thyr; Tomas Edvinsson; Thomas Wågberg; Uppsala universitet; []
    Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; ZnO; Cu2O; CuO; Cu4O3; Photocatalysis; Raman spectroscopy; Nano materials; Quantum confinement; Quantum dots; Size dependent properties; Crystal orientation; Density functional theory; Engineering Science with specialization in Solid State Physics; Teknisk fysik med inriktning mot fasta tillståndets fysik;

    Abstract : Pollution of water resources is a growing problem in the world and this has drawn the attention to photocatalysis, which is an emerging technology for water purification. In this thesis, low dimensional zinc oxide and copper oxides, which are promising photocatalytic materials, have been studied. READ MORE

  4. 2. Optical and Electronic Properties of WO3 and Zn Chalcogenides Alloys: A Theoretical study

    Author : Gustavo Baldissera; Clas Persson; Naoto Umezawa; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Material and Nano Physics; Material- och nanofysik;

    Abstract : I denna avhandling analyseras optiska och elektroniska egenskaper hos WO3 och Zn-relaterade legeringar med hjälp av täthetsfunktionalteori (DFT). Metoder som går utöver DFT, såsom GW-approximationen och hybridfunktionaler, används för att minimera det fel som genereras av det smala bandgapet som erhålls med konventionella DFT-funktionaler. READ MORE

  5. 3. CO2 activation for methanol synthesis on copper and indium oxide surfaces

    Author : Alvaro Posada Borbon; Chalmers tekniska högskola; []
    Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Methanol conversion; Heterogeneous catalysis; Density functional theory; Copper surface; Indium oxide​​; CO2 reduction;

    Abstract : Catalytic recycling of CO2 to added-value chemicals, such as methanol (CH3OH), has been proposed as a possible way for sustainable production of fuel and chemicals, in addition to providing a route to mitigate climate change. Multiple systems are known to be active for the conversion of CO2 to methanol, and the state of the art catalyst is Cu/ZnO/Al2O3. READ MORE

  6. 4. First-Principles Studies of Materials Properties : Pressure-Induced Phase Transitions & Functional Materials

    Author : Thanayut Kaewmaraya; Rajeev Ahuja; Scheicher Ralph; Naurang Saini; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Density functional theory; Pressure-induced phase transitions; Ab-initio molecular dynamic; hybrid functional; Ab-initio random structure searching; Phase change material; Physics with spec. in Atomic; Molecular and Condensed Matter Physics; Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik;

    Abstract : This thesis presents the first-principles studies of materials properties within the framework of the density functional theory (DFT). The thesis constitutes three main parts, i. e., pressure-induced phase transitions in solids, data-storage and clean-energy materials. READ MORE

  7. 5. Theoretical Studies of Natural Gas Hydrates and H-bonded Clusters and Crystals

    Author : Yuan Liu; Lars Ojamäe; Per-Olov Käll; Ben Slater; Linköpings universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES;

    Abstract : In this thesis H-bonded systems (natural gas hydrates, water clusters, and crystal ice) are studied by density functional theory (DFT) computations.Natural gas hydrates (NGHs) play an important role in energy and environmental fields: NGHs are considered as a promising backup energy resource in the near-future due to their tremendous carbon content; improper exploration of NGHs could induce geological disasters and aggravate the greenhouse effect. READ MORE