Materials design and control synthesis of the layered double hydroxide with the desired basal spacing

• The QSPR model was constructed to relate the atomic parameters of LDHs compounds to their basal spacings.
• A new LDH of Mg-Al-CO3 system with the desired basal spacing 7.6 Å was synthesized in our lab.
• The desired compound was confirmed by our experiment with the relative error equal to 0.93%.
• The QSPR model is used to predict the basal spacing of LDHs compound for the first time as far as we know.

Efficient and effective prediction of the basal spacing is of great importance to materials design of layered double hydroxides (LDHs). In this work, the QSPR model was constructed to predict the basal spacing of LDHs from 7.5 to 8.0 Å by using the support vector regression (SVR) algorithm. The genetic algorithm (GA)–support vector regression (SVR) method was used to filter the main molecular descriptors in modeling. The QSPR model available was tested by an external test set consisting of 8 compounds. As a case study of controllable synthesis based on the QSPR model, the new LDH of Mg–Al–CO3 system with the desired basal spacing 7.6 Å, which was screened out from a list of LDH dataset consisting of 30 different kinds of samples, was verified by our experiment with the relative error equal to 0.93%. The method outlined here can be served as a new computational template for the materials design and control synthesis of the LDH with the desired basal spacing based on QSPR model for the first time.