中文摘要：

水滑石层间阴离子热稳定性、离子交换性能等物化性质与LDHs材料主客体间以静电作用为主的超分子作用密切相关,但LDHs材料的晶格能计算目前仍相当困难。本文以层间阴离子作为负电荷基团、对应等电量氢氧化物层板作为正电荷基团,构建水滑石（LDHs）主客体静电作用模型。采用晶体化学第二定律,对LDHs材料晶格能进行理论计算,并与层间阴离子交换性能以及热稳定性等物化性质进行了比较。研究结果表明：改变层间阴离子种类,晶格能大小次序为Mg3Al-F-LDHs〉Mg3Al-OH-LDHs〉Mg3Al-Cl-LDHs〉Mg3Al-Br-LDHs〉Mg3Al-I-LDH,Mg3Al-CO3-LDHs〉Mg3Al-CrO4-LDHs〉Mg3Al-SO4-LDHs〉Mg3Al-NO3-LDHs,与文献报道的LDHs层间阴离子交换性能相一致。改变层板金属离子比例,计算得到晶格能大小顺序为Mg2Al-CO3-LDHs〉Mg3Al-CO3-LDHs〉Mg4Al-CO3-LDHs,与层间碳酸根热稳定性相一致。改变层板金属离子种类,预测得到层间碳酸根热稳定顺序为：Mg3Al-CO3-LDHs〉Cu3Al-CO3-LDHs〉Ni3Al-CO3-LDHs〉Zn3Al-CO3-LDHs-Co3Al-CO3-LDHs〉Fe3Al-CO3-LDHs〉Mn3Al-CO3-LDHs〉Cd3Al-CO3-LDHs〉Ca3Al-CO3-LDHs;Mg3Al-CO3-LDHs〉Mg3Ni-CO3-LDHs-Mg3Co-CO3-LDHs-Mg3Fe-CO3-LDHs〉Mg3Cr-CO3-LDHs。本文中对于LDHs材料晶格能的计算,为其热稳定性与离子交换性能的预测提供了理论依据。此外,LDHs材料的静电作用模型构建方法,对于其他层状主客体材料晶格能计算也有较高的参考价值。

英文摘要：

The physical and chemical properties, such as thermal stability and ion-exchange properties, of layered double hydroxides are in associate with the host-guest interaction which mainly contains electrostatic interaction, but the calculation for the lattice energy of LDHs is very difficult. In this study, the host-guest electrostatic model of layered double hydroxides （LDHs） was constructed via interlayer anion as a negative charge group, and corresponding hydroxides layer as a positive charge group. Then the lattice energy of LDHs was calculated by the second law of crystal chemistry, and interlayer anion exchange properties and thermal stabilities were compared. The results show that the order of lattice energy of LDHs is, Mg3AI-F-LDHs 〉 Mg3A1-OH-LDHs 〉 Mg3A1-C1- LDHs 〉 Mg3A1-Br-LDHs 〉 Mg3AM-LDHs, Mg3AI-CO3-LDHs 〉 MgaA1-CrO4-LDHs 〉 Mg3A1-SO4-LDHs 〉 Mg3AI-NO3-LDHs, by changing the varieties of interlayer anions. The calculation data is in accordance with the reported anion exchange properties of LDHs in the literature. When varying the metal ions ratio within the layers, the order of lattice energy of LDHs is, Mg2AI-CO3-LDHs 〉 Mg3A1-CO3-LDHs 〉 Mg4A1-CO3-LDHs, which is associated with the thermal stability of interlayer carbonates of LDHs. As the species of metal ions of layers changed, the order for the thermal stability of interlayer carbonate of LDHs via the calculation of lattice energy is, Mg3A1-CO3-LDHs 〉 Cu3A1-CO3-LDHs 〉 Ni3A1-CO3-LDHs 〉 Zn3A1-CO3-LDHs C03A1-CO3-LDHs 〉 Fe3A1- CO3-LDHs 〉 Mn3A1-CO3-LDHs 〉 Cd3A1-CO3-LDHs 〉 Ca3A1-CO3-LDHs; Mg3A1-CO3-LDHs 〉 Mg3Ni-CO3- LDHs-Mg3Co-CO3-LDHs Mg3Fe-CO3-LDHs 〉 Mg3Cr-CO3-LDHs. The constructed electrostatic model and calculation of lattice energy provide theory basis for the prediction of the thermal stability and ion-exchange properties of LDHs, and it is also benefit for the calculation for lattice energy of the other layered host-guest materials.