Počet záznamů: 1

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

  1. 1.
    0342600 - UACH-T 2011 RIV CZ eng J - Článek v odborném periodiku
    Kovář, P. - Pospíšil, M. - Káfuňková, Eva - Lang, Kamil - Kovanda, F.
    Mg-Al layered double hydroxide intercalated with porphyrin anions: molecular simulations and experiments.
    Journal of Molecular Modeling. Roč. 16, č. 2 (2010), s. 223-233 ISSN 1610-2940
    Grant CEP: GA ČR(CZ) GA203/06/1244; GA AV ČR KAN100500651
    Výzkumný záměr: CEZ:AV0Z40320502
    Klíčová slova: layered double hydroxide * porphyrin * molecular simulations
    Kód oboru RIV: CA - Anorganická chemie
    Impakt faktor: 1.871, rok: 2010

    Molecular modeling in combination with powder X-ray diffraction (XRD) provided new information on the organization of the interlayer space of 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 the preparation of TPPS-containing LDH with an Mg/Al molar ratio of 2. Molecular modeling was carried out in the Cerius(2) and Materials Studio modeling environment. Three types of models were created in order to simulate the experimental XRD patterns of LDH intercalates with a TPPS loading of 70-80% with respect to the theoretical anion exchange capacity (AEC). The models represent single-phase systems with a 100% TPPS loading in the interlayer space (Type 1) and models represent the coexistence of two phases corresponding to the total exchange from 75 to 92% (Type 2).
    Trvalý link: http://hdl.handle.net/11104/0185294