基于密度泛函理论的高岭石吸附机理研究进展  

Research Progress on Adsorption Mechanism of Kaolinite Based on Density Functional Theory

作　　者：吕文婷 程运 谢浩[1,2] 张居兵 卜昌盛[1] 郭若军 王昕晔 LYU Wenting;CHENG Yun;XIE Hao;ZHANG Jubing;BU Changsheng;GUO Ruojun;WANG Xinye(School of Energy and Mechanical Engineering,Nanjing Normal University,Nanjing 210042,China;Zhenjiang Innovation and Development Research Institute of Nanjing Normal University,Zhenjiang 212000,China;Everbright Environmental Energy(Zhenjiang)Company Limited,Zhenjiang 212004,China)

机构地区：[1]南京师范大学能源与机械工程学院,南京210042 [2]南京师范大学镇江创新发展研究院,镇江212000 [3]光大环保能源(镇江)有限公司,镇江212004

出　　处：《硅酸盐通报》2020年第1期157-168,共12页Bulletin of the Chinese Ceramic Society

基　　金：国家自然科学基金(51706106);江苏省重点研发计划(BE2019701);江苏省高校自然科学基金(17KJB470007);江苏省博士后基金(1701160B);镇江市重点研发计划(SH2018014)

摘　　要：高岭石可以有效吸附有机物、重金属离子和高温金属蒸气。试验研究难以深入理解吸附机制,而运用密度泛函理论计算可以从原子尺度分析吸附机理。首先介绍了高岭石吸附计算的相关程序及其关键参数。其次对高岭石吸附有机物、重金属离子及其配合物和重金属/碱金属蒸气(原子态、氧化物分子、氢氧化物分子、氯化物分子)的理论特征进行了综述,着重阐述了吸附机理、吸附活性位、吸附能、吸附密度、同类物质吸附的差异等。最后对基于密度泛函理论的高岭石吸附机理研究进行展望,提出可以在重金属离子与水形成的配合物的吸附、其他易挥发性重金属的吸附和高岭石表面缺陷对吸附的影响等方面展开进一步研究。Kaolinite can be used as an adsorbent to absorb organic compounds,heavy metal ions and metal vapor in high-temperature flue gas effectively.It is difficult to understand the adsorption mechanism completely by experimental study.However,density functional theory can be used to analyze the adsorption mechanism in the atomic scale.First,the related procedures and key parameters of kaolinite adsorption calculation this paper were introduced.Then the theoretical characteristics of organic compounds,heavy metal ions and their complexes and heavy metal/alkali metal vapor(atoms,oxide molecules,hydroxide molecules and chloride molecules)adsorption on kaolinite were summarized.Focused on the adsorption reason,the adsorption site,the adsorption density,the adsorption difference of similar adsorbates,etc.Finally,the research on the adsorption mechanism of kaolinite based on density functional theory was prospected.It was proposed that further studies could be carried out on the adsorption of complexes formed by heavy metal ions and water,the adsorption of other volatile heavy metals and the influence of surface defects of kaolinite on the adsorption.

关 键 词：高岭石 吸附 密度泛函理论 有机化合物 金属 

分 类 号：X701[环境科学与工程—环境工程] X703