Search for dissertations about: "Current density functional theory"

Showing result 16 - 20 of 63 swedish dissertations containing the words Current density functional theory.

  2. 16. A Theoretical Study: The Connection between Stability of Single-Walled Carbon Nanotubes and Observed Products

    Author : Daniel Hedman; Andreas Larsson; Sven Öberg; Krisztián Kordás; Luleå tekniska universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Single-walled carbon nanotubes; density functional theory; catalytic chemical vapor deposition; chirality-specific growth; stability; length; diameter; edge; chirality; Applied Physics; Tillämpad fysik;

    Abstract : Over the past 20 years’ researchers have tried to utilize the remarkable properties of single-walled carbon nanotubes (SWCNTs) to create new high-tech materials and devices, such as strong light-weight composites, efficient electrical wires and super-fast transistors. But the mass production of these materials and devices are still hampered by the poor uniformity of the produced SWCNTs. READ MORE

  4. 17. Mechanistic investigations of chemical reactions on 2D MXenes and metal surfaces from first-principles

    Author : Kaifeng Niu; Jonas Björk; Johanna Rosén; Lifeng Chi; Daniele Passerone; Linköpings universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Density functional theory; 2D MXenes; On-surface synthesis; C-H activation; Electrochemical nitrogen reduction;

    Abstract : Chemical reactions on surfaces play a central role both for our daily life and industrial purposes, including the storage and release of energy, as well as the formation of new materials. To achieve high efficiency, catalysis lies in the heart of chemical reactions as it plays a critical role in accelerating the chemical transformation to target products. READ MORE

  5. 18. Explorations of boron-based materials through theoretical simulations

    Author : Adam Carlsson; Martin Dahlqvist; Johanna Rosén; Jakoah Brgoch; Linköpings universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Density Functional Theory; Thermodynamic Stability; Borides; Crystal Structure Prediction; Cluster Expansion; High-throughput;

    Abstract : This thesis focuses on boron-based materials, notable for their structural complexity and unique combination of ceramic and metallic properties. These properties typically result in materials with high mechanical strength, electrical conductivity, and melting points. READ MORE

  6. 19. Electrocatalysts for sustainable hydrogen energy : disordered and heterogeneous nanomaterials

    Author : Joakim Ekspong; Thomas Wågberg; Ludvig Edman; Tomas Edvinsson; Umeå universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Water splitting; Electrochemistry; Nanomaterials; Density functional theory; Hydrogen evolution; MoS2; Fuel cell; nanomaterials; nanomaterial; fysik; Physics; Physical Chemistry; fysikalisk kemi;

    Abstract : With the current global greenhouse gas emissions, our remaining carbon budget is depleted in only 7 years. After that, several biophysical systems are predicted to collapse such as the arctic ice, coral reefs and the permafrost, leading to potentially irreversible consequences. READ MORE

  7. 20. Theoretical Characterization of Functional Molecular Materials

    Author : Xiuneng Song; Yi Luo; Mauro Stener; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; first-principles; soft X-ray spectroscopy; endohedral fullerene; fullerene derivatives; self-assembled monolayers; SRA - Molecular Bioscience; SRA - Molekylär biovetenskap;

    Abstract : Nowadays, material, energy and information technologies are three pillar industries. The materials that have close relation with our life have also been the foundation for the development of energy and information technologies. READ MORE