摘要
Abstract
We proposed a periodic interaction model for the CuM2AI-layered double hydroxides (CuM2AI-LDHs), where M represents the different divalent metal ions (Mg2+, Ca2+, Zn2+, Cd2+, Ni2*, Co2+) that might partially replace the copper ion. Based on density functional theory, the geometry of CuM;AI-LDHs was optimized using the CASTEP program. The stabilities of Cu-containing LDHs were investigated by analyzing the geometric parameters, electronic distribution, charge populations, hydrogen-bonding, and binding energies. The results showed that the electrostatic interactions between the host layer and the guest played a major role in the laminate thickness of the CuMzAI-LDHs. M ions had only a minor effect on the central Al3+, whereas they had a major effect on the Cu2+. Furthermore, M ions with a uniform distribution of valence electrons had only a negligible impact. In addition, in the CuM2AI-LDHs, where the valance electrons of the M ion were uniform, both the electrostatic interactions between the host layer and the guest and the level of hydrogen-bonding increased. In general, as the period number of the M ion increased, the distortion angle of the system also increased, and the absolute value of the binding energy and the chemical stability of the system decreased. The stability of the CUC02AI-LDHS was the lowest of all of those tested because of the nonuniform distribution of the Co2 * valence electrons. These results provide a comprehensive understanding of the rules required for the synthesis of Cu-containing LDHs.关键词
含铜水滑石/稳定性/Mulliken布居/密度泛函理论/姜泰勒效应Key words
Cu-containing layered double hydroxides/ Stability/ Mulliken population/ Density functional theory/ Jahn-Teller effect分类
化学化工
