高岭石(001)表面对Pb(II)吸附特性的第一性原理研究
The First-Principles Investigation on Adsorption Mechanism of Pb(II) on the Kaolinite (001) Surface
DOI: 10.12677/MS.2018.81006, PDF,  被引量    国家自然科学基金支持
作者: 高 炜, 赵 健, 胡祥星, 何满潮：中国矿业大学(北京)深部岩土力学与地下工程国家重点实验室，北京
关键词: 铅；吸附机理；高岭石；第一性原理；Pb； Mechanism of Adsorption； Kaolinite； The First-Principles Methods
摘要: 随着工农业的快速发展，重金属污染不断加重，污染治理迫在眉睫。本文利用第一性原理计算方法，将高岭石作为吸附剂处理这类污染，讨论高岭石(001)和(00-1)面对重金属铅的吸附行为。结果表明：铅原子可以稳定吸附在高岭石(001)面的顶位和桥位，吸附能分别为0.96和1.07eV，属于化学吸附，而高岭石(00-1)面对铅原子的吸附作用较弱；同时随着高岭石(001)面吸附铅原子个数的增加，顶位和桥位的吸附能也随之增大至3.37和2.92 eV。最后对吸附前后体系电荷密度、态密度和高岭石分子结构和层间距的变化也进行了计算。
Abstract: Heavy metal pollution is a great deal of concern because it has long-term serious effect on envi-ronment. In order to research the micro mechanism of interaction between heavy metal and kao-linite, we have investigated the adsorption behavior of Pb atoms on kaolinite (001) and (00-1) surface using the first principles simulation methods. As the conclusion, kaolinite (001) surface adsorbed binding site of Pb atom was stable at the top site and bridge site, with the adsorption energy 0.96 eV and 1.07 eV, respectively, belonging to chemisorption, while the adsorption of Pb atom on (00-1) surface was weak; meanwhile, the adsorption energy on top and bridge adsorption sites increased to 3.37 and 2.92 eV when the adsorbed number of Pb atoms increased, respectively. Finally, the changes of the electronic and state density, atomic structure, and interlayer relaxation of Pb/kaolinite (001) system before and after adsorption were discussed in detail.
文章引用：高炜, 赵健, 胡祥星, 何满潮. 高岭石(001)表面对Pb(II)吸附特性的第一性原理研究[J]. 材料科学, 2018, 8(1): 45-52. https://doi.org/10.12677/MS.2018.81006

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