mg-al类水滑石层板结构中almg比及稳定性的关系.pdfVIP

理化学学报(Wuli Huaxue Xuebao) June Acta Phys. Chim. Sin., 2007, 23(6) ：795-800 795 [Article] Mg Al 类水滑石层板结构中Al/Mg 比与稳定性的关系 作银 周宏伟 张敬畅 曹维良 (北京化工大学理学院, 化工资源有效利用国家重点实验室, 北京 100029) 摘要： 通过改变Mg 和Al 的数量构建不同Al/Mg 比的类水滑石层板模型, 采用量子化学密度泛函理论(DFT), 优化并计算各种Al/Mg 比的水滑石结构, 通过对键长、电荷、能量等分析, 得出Al/Mg 比对水滑石稳定性的影响 规律. 在实际的水滑石层板结构中, 当Al/Mg 比为1颐2 和1颐3 , 最适宜形成稳定水滑石相, 且1颐3 比1颐2 更具优势. 关键词： 类水滑石; 密度泛函理论; 量子化学; Al/Mg 比 中图分类号： O641 Relationship between Al/Mg Ratio and the Stability of Single layer Hydrotalcite YANG Zuo Yin ZHOU Hong Wei ZHANG Jing Chang CAO Wei Liang (State Key Laboratory of Chemical Resource Engineering, Faculty of Science, Beijing University of Chemical Technology, Beiji ng 100029, P. R. China) Abstract ： On the basis of a single layer hydrotalcite model, various computations with density functional theory (DFT) were carried out for the purpose of investigating the relationship between the Al/Mg molar ratio and the stability of single layer hydrotalcite. With the increase in the Al/Mg molar ratio, both Al—O and Mg—O distances gradually became large and reached maximum at the ratio of 7 颐12. But once Al—O—Al triple was formed by continuously increasing the ratio, the case was dramatically different and the hydrotalcite structure phase dissolved. In consideration of the difference of the bond energy between Al—O and Mg—O, the structures formed at Al/Mg molar ratios of 6 颐13 and 7 颐12