CaCO₃在Fe(100)表面成垢机制的第一性原理研究

The scaling mechanism of CaCO₃ on the surface of α-Fe was studied by the first principles based on the first-principles calculation method of density functional theory. The geometrical structures and the characteristic of electrons, such as energy, charge density, and density of states, were obtained by simulating the aragonite and calcite adsorption on the Fe (100) surface of CaCO₃, which formed a poorly soluble aragonitic and calcite CaCO₃ with carbonates in water. The results showed that the adsorption of aragonite CaCO₃ (aragonite) on the α-Fe surface was easier than that of the calcite CaCO₃ (calcite), and then the aragonite released part of the energy and turned into calcite with oblique hexahedra. The attachment of calcium carbonate on the surface of iron was actually the charge transfer between Fe atoms and O atoms which has larger electronegativity in carbonate. The covalent bond between O 2p orbital and Fe 3d orbital formed, which led to the stable Chemical adsorption.