Abstract
A double-sheets model was proposed to investigate the interlayer structure and properties of hydrotalcite (HT) containing CO32-, CrO42-, SO42- and NO3- using density functional theory, and the configuration and distribution of four anions in the interlayer of HT were obtained. The frontier orbital of the host layer interacts with that of the guest anions, and the electron transfers from HOMO of anions to LUMO of the host layer. Moreover, the order in the absolute value of binding energy is: CO32- >CrO42- >SO42- > NO3-, that remains consistent with the ion-exchange ability of HT reported.
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