| INORGANIC MATERIALS AND CERAMIC MATRIX COMPOSITES |
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| First-principles Calculations Study for Scaling Mechanism of CaCO3 on Fe(100) Surface |
| ZHANG Xuyun1,2,3, WANG Wenquan1,3, GUO Bin2, ZHENG Bingjie1,3, WU Zhuang1,3, WANG Yong1,3
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1 School of Mechanical Science and Engineering, Northeast Petroleum University, Daqing 163318
2 School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001
3 Heilongjiang Key Laboratory of Petroleum and Petrochemical Multiphase Treatment and Pollution Prevention, Daqing 163318 |
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Abstract 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.
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Published: 03 April 2019
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| Fund:This work was financially supported by the National Natural Science Foundation of China (51401051), Heilongjiang Province Applied Technology Research and Development Project (GA13A402). |
| About author:: Xuyun Zhang graduated from Harbin Institute of Technology with a bachelor's degree in welding technology and equipment in July 1997.Yong Wang graduated from the Institute of Metals, Chinese Academy of Sciences and obtained the doctor's degree of engineering in 2012. |
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2019, Vol. 33 
