基于密度泛函理论的含CO_(3)^(2-)缺陷白云石表面性质研究  

Study on Surface Properties of Dolomite with CO_(3)^(2-)Defects Based on Density Functional Theory

作　　者：卯松[1,2,3] 章铁斌 MAO Song;ZHANG Tiebin(Guizhou University,Guiyang 550025,Guizhou,China;National&Local Joint Laboratory of Engineering for Effective Utilization of Regional Mineral Resources from Karst Areas,Guiyang 550025,Guizhou,China;Guizhou Key Laboratory of Comprehensive Utilization of No-metallic Mineral Resources,Guiyang 550025,Guizhou,China)

机构地区：[1]贵州大学,贵州贵阳550025 [2]喀斯特地区优势矿产资源高效利用国家地方联合工程实验室,贵州贵阳550025 [3]贵州省非金属矿产资源综合利用重点实验室,贵州贵阳550025

出　　处：《矿冶工程》2023年第2期66-68,73,共4页Mining and Metallurgical Engineering

基　　金：中低品位磷矿及其共伴生资源高效利用国家重点实验室开放基金(WFKF2019⁃06)。

摘　　要：采用密度泛函理论(DFT)计算,研究了磷酸根离子/油酸根离子在白云石(104)表面CO_(3)^(2-)缺陷处的吸附。结果表明,白云石溶解产生CO_(3)^(2-)缺陷导致表面金属原子活性增强,有利于阴离子与矿物表面相互作用。H2PO4-在理想白云石表面、缺陷白云石表面与钙原子的吸附能分别为-183.30 kJ/mol、-561.24 kJ/mol。态密度计算结果表明,H2PO4-与缺陷白云石表面钙原子吸附后,相邻镁原子仍具有较强活性,油酸根离子在理想白云石表面、缺陷白云石表面与镁原子的吸附能分别为-52.29 kJ/mol、-489.43 kJ/mol。磷酸和油酸离子可以共同吸附在白云石表面,导致白云石上浮。The adsorption of phosphate ions and oleate ions onto CO_(3)^(2-)defects on dolomite(104)surface was studied by using density functional theory(DFT)calculation.The results showed that the CO_(3)^(2-)defects that were generated due to dolomite dissolution led to the enhancement of the activity of metal atoms on the surface,which was beneficial to the interaction between anions and mineral surface.The adsorption energies of H2PO4-onto calcium atoms on the ideal dolomite surface and the defective dolomite surface were calculated to be-183.30 kJ/mol and-561.24 kJ/mol,respectively.Based on the calculation of density of states,it was found that after adsorption of H2PO4-onto the calcium atoms on the surface of defective dolomite,the adjacent magnesium atoms still had strong activity,and the adsorption energies of oleate ions onto the magnesium atoms on the surfaces of the ideal dolomite and defective dolomite were-52.29 kJ/mol and-489.43 kJ/mol,respectively.Phosphoric acid ions and oleic acid ions were adsorbed together on the surface of dolomite,resulting in the floating of dolomite.

关 键 词：磷矿 白云石 晶格缺陷 吸附能 态密度 密度泛函理论 

分 类 号：O647[理学—物理化学]