Počet záznamů: 1

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

SYSNO ASEP	0342600
Druh ASEP	J - Článek v odborném periodiku
Zařazení RIV	J - Článek v odborném periodiku
Poddruh J	Článek ve WOS
Název	Mg-Al layered double hydroxide intercalated with porphyrin anions: molecular simulations and experiments
Tvůrce(i)	Kovář, P. (CZ) Pospíšil, M. (CZ) Káfuňková, Eva (UACH-T) Lang, Kamil (UACH-T)_{SAI, RID, ORCID} Kovanda, F. (CZ)
Zdroj.dok.	Journal of Molecular Modeling. - : Springer - ISSN 1610-2940 Roč. 16, č. 2 (2010), s. 223-233
Poč.str.	11 s.
Jazyk dok.	eng - angličtina
Země vyd.	CZ - Česká republika
Klíč. slova	layered double hydroxide ; porphyrin ; molecular simulations
Vědní obor RIV	CA - Anorganická chemie
CEP	GA203/06/1244 GA ČR - Grantová agentura ČR
	KAN100500651 GA AV ČR - Akademie věd
CEZ	AV0Z40320502 - UACH-T (2005-2011)
UT WOS	000273668800007
DOI	10.1007/s00894-009-0537-7
Anotace	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).
Pracoviště	Ústav anorganické chemie
Kontakt	Jana Kroneislová, krone@iic.cas.cz, Tel.: 311 236 931
Rok sběru	2011

Počet záznamů: 1