Towards rational synthesis of microporous aluminophosphate AlPO4-21 by hydrothermal combinatorial approach

We present a strategy toward the rational synthesis of microporous materials by combination of computational and combinatorial approach. In terms of nonbonding interaction energies of host-guest calculated by the molecular dynamics simulations using Cerius(2) package, the templating abilities of various organic amines in the formation of microporous aluminophosphate AlPO4-21 have been evaluated. Through rational selection of the predicted suitable templates, such as ethanolamine, trimethylamine and N, N, N', N'-tetramethylenediamine, AlPO4-21 has been successfully synthesized by hydrothermal combinatorial approaches in the reaction system 1.0Al((OPr)-O-i)(3)-xH(3)PO(4)-yR-255.0H(2)O (R amines). The as-synthesized products are characterized by automated X-ray powder diffraction, ICP, TG, and single-crystal X-ray diffraction analyses. Their framework structures belong to zeotype AWO, which possesses eight-membered ring channels along [001] direction.