物理化学学报2012，Vol.28Issue(9)：2051-2056,6.DOI:10.3866/PKU.WHXB201206281
镍镁铝类水滑石的超分子结构、电子性质及稳定性
Supramolecular Structure, Electronic Property and Stability of Ni-Mg-AlLayered Double Hydroxides
摘要
Abstract
We established periodical structures for Ni-Mg-AI hydrotalcites (HT) by isomorphous substitution of Mg2+ with Ni2+ We discussed the supramolecular structure, electronic property, and stability of the systems according to computational results based on density functional theory. As Ni2+ content of increased, the average distance between metal cations decreased while the interlayer spacing gradually increased, in agreement with the experimental data. At the same time, electrons gradually transferred from layer to interlayer anions. As a result, the electrostatic interaction, whole supramolecular interaction, and absolute binding energy value of the system increased, improving system stability. Meanwhile, the average M —O bond length decreased, and the distorted O —M —O angles were weakened to some degree. All of these changes are beneficial to the formation of a stable system, so we conclude that Ni-AI-HT is more stable than Mg-Al-HT.关键词
镍镁铝类水滑石/密度泛函理论/微观结构/电子性质/稳定性Key words
Ni-Mg-AI layered double hydroxide/ Density functional theory/ Microcosmic structure/Electronic property/ Stability分类
化学化工引用本文复制引用
倪哲明,李远,施炜,薛继龙,刘娇..镍镁铝类水滑石的超分子结构、电子性质及稳定性[J].物理化学学报,2012,28(9):2051-2056,6.基金项目
浙江省自然科学基金(Y406069)资助项目 （Y406069）
