Mg-Al layered double hydroxide intercalated with porphyrin anions: molecular simulations and experiments.

摘要: Molecular modeling in combination with powder X-ray diffraction (XRD) provided new information on the organization of interlayer space Mg-Al layered double hydroxide (LDH) containing intercalated porphyrin anions [5,10,15,20-tetrakis(4-sulfonatophenyl)porphyrin (TPPS)]. Anion-exchange and rehydration procedures were used for preparation TPPS-containing LDH an Mg/Al molar ratio 2. was carried out Cerius2 Materials Studio environment. Three types models created order to simulate experimental XRD patterns intercalates a TPPS loading 70–80% respect theoretical anion exchange capacity (AEC). The represent single-phase systems 100% (Type 1) coexistence two phases corresponding total from 75 92% 2). To cover other possible arrangements, both NO 3 − same calculated 3). are described compared data. In all cases, guest tilted layers, horizontally shifted each by up one-half diameter. According energy characteristics simulated XRD, most probable arrangement is Type 2, where some layers saturated others filled original anions.