燃料化学学报2013，Vol.41Issue(6)：761-768,8.
阴离子插层镁铝水滑石结构及相互作用的理论研究
Theoretical investigation on the structure of anions intercalated MgAl-layered double hydroxides and the interaction between anions and host layer
摘要
Abstract
The structure of anion-intercalated MgAl-layered double hydroxides (MgAl-LDHs) and the interaction between the anion and host layer were investigated by density functional theory (DFT) ; the anions considered were inorganic ones like F-,CI-,NO3-,CO23-and SO24-,as well as organic ones like [p-(CH3)2N(C6H4)COO]-,[(C6H5)COO]-,[HO(C6H4)COO]-,[C12H25SO3]-,[C6H13SO3]-and [C3H7SO3]-.The geometric structures and interactional energies between the anions and host layer were obtained.The results showed that there is a strong supra-molecular interaction between anions and host layer of MgA1-LDHs and the interactional energy values followed the orders of CO32-＞ SO42-＞ F-＞ Cl-＞ NO3-,[p-(CH3) 2N(C6H4) COO]-＞ [(C6H5)COO]-＞ [HO(C6H4)COO]-,and [C12H25SO3]-＞ [C6H13SO3]-＞ [C3H7SO3]-.In addition,the interaction mechanism between anions and host layer was considered by the natural bond orbital (NBO) analysis; the trend of stability energies calculated by the second order perturbation agrees well with that of the interactional energies.关键词
镁铝水滑石/阴离子/相互作用能/密度泛函理论Key words
MgAl-layered double hydroxides/ anion/ interactional energy/ density functional theory分类
化学化工引用本文复制引用
刘洁翔,张晓光..阴离子插层镁铝水滑石结构及相互作用的理论研究[J].燃料化学学报,2013,41(6):761-768,8.基金项目
河北省自然科学基金(B2011202118) （B2011202118）
山东大学胶体与界面化学教育部重点实验室项目(201202). （201202）
