【摘要】 采用晶体学理论建立二元类水滑石(LDHs)微观结构模型与静电势能模型,将层板金属离子间距、层板电荷密度、层间阴离子间距等微观结构参数定量化,并将层间阴离子的静电势能表示成层板金属离子半径和物质的量之比、插层阴离子尺寸和电荷的函数。研究结果表明:LDHs层板金属离子间距应用离子紧密堆积来估算和孔径按阴离子平面六方点阵分布来计算是可行的;调变层板金属离子种类与物质的量之比影响层间阴离子的稳定性,势能计算值与文献报道的LDHs热稳定性次序一致。所以该模型可用于预测LDHs的微观结构参数以及热稳定性,为新型层状双羟基材料的定向合成提供思路。更多还原

【Abstract】 Microtextural model and electrostatic potential energy model of Layered double hydroxides (LDHs) were built adopting theory of crystallography. Some structural parameters were calculated such as the lattice pa- rameter a, the charge density of the brucite-like layers, intercalated anion distances. Anion potential energy of LDHs was expressed as a function of metal ion distances and nM3+/(nM2++ nM3+) of the brucite-like layers, dimension and charge of anion. The significant results were attained by theoretical calculation. It is feasible that the lattice parameter a is estimated assuming ion intense pile and porous diameter is calculated by anion hexagonal ar- rangement. Anion stability of intercalated anion is affected altering varieties and molar ratios of metal ion in the brucite-like layers. Calculation result of potential energy is associated with thermal stability of LDHs reported. Microtextural parameters and thermal stabilities of LDHs can be forecasted using this model. This work will fur- ther assist in rational synthesis of LDHs.更多还原