Electronic Structure and Surfaces of Sulfide Minerals: Density Functional Theory and Applications

Electronic Structure and Surfaces of Sulfide Minerals: Density Functional Theory and Applications studies the mineral structure and electronic properties of minerals and their relationship to mineral floatability by density functional theory (DFT). The crystal structure and surface properties of the minerals determine the basic flotation behavior of the minerals and the molecular structure of flotation reagents. The study of the structure and properties of the minerals can reveal the essential nature of mineral flotation: why minerals have floatability, the mechanism of response of different minerals to different chemicals, and the origin of the selectivity of flotation agents. Electronic Structure and Surfaces of Sulfide Minerals explores the role of minerals in flotation by focusing on the mineral surface structure, the electronic properties and the adsorption of flotation agents, and through study of the microscopic mechanism of reagents from the structure and properties of minerals. The flotation mechanism is explained from the point of view of solid physics, which is of great significance for both theoretical research and practical application. Discusses the relationship between mineral properties and floatability in terms of crystal structure, atomic coordination structure, and electronic properties of sulfide mineralsCovers the influence of the surface structure of the mineral on the surface charge distribution, reactivity and electron density, including a quantitative calculation method for the atomic reactivity of the mineral surfaceIncludes research on the microstructure and mechanism of reagent molecules adsorption on the surface of minerals, focusing on the interactions between water molecules, oxygen molecules and reagents INDICE: 1. Introduction of Density functional Theory2. Electronic properties of sulfide minerals and floatability3. Surface relaxation and electronic properties of sulfide minerals4. Interaction of water and oxygen with sulfide mineral surface5. Structure and activity of flotation reagents6. Interaction of flotation reagents with mineral surface7. Electronic structures and adsorption of sulfide minerals bearing impurities

• ISBN: 978-0-12-817974-1
• Editorial: Elsevier
• Encuadernacion: Rústica
• Páginas: 350
• Fecha Publicación: 01/02/2020
• Nº Volúmenes: 1
• Idioma: Inglés