中文摘要：

采用第一性原理计算方法,对高岭石的形成能、跃迁能级、电荷密度进行了研究。计算结果表明：金属离子不易进入高岭石中的硅元素位置,更倾向于进入铝元素位置。一个2价态的金属和一个4价态的金属组合很容易共同进入铝元素位置,而一个2价态和3价态金属则很难共同进入。从掺杂金属元素的态密度和电荷密度分析,铁元素进入后会影响到高岭石的能带结构。这些理论结果有助于理解高岭石对金属的吸附性质与机理。

英文摘要：

In order to investigate the metal substitute absorption mechanism of kaolinite, the first-principles methods are used to study the formation energies, transition energy level and electron density of kaolinite.The calculated results show that it is difficult for metal ions to enter the Si site , while most metal atoms prefer to sub-stitute Al atoms in kaolinite.Under the dual-doping condition, one bivalent metal and another quadrivalent met-al are more easily doping than one bivalent metal with trivalent metal.By analyzing the density of states and e-lectron density of doping metal, Fe atom doping can influence the band structure of kaolinite.These theoretical results will be the guiding in understanding absorbing mechanism of kaolinite.