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What makes zeolitic imidazolate frameworks hydrophobic or hydrophilic? The impact of geometry and functionalization on water adsorption.
Ortiz, Aurélie U; Freitas, Alexy P; Boutin, Anne; Fuchs, Alain H; Coudert, François-Xavier.
Afiliação
  • Ortiz AU; Institut de Recherche de Chimie Paris, CNRS - Chimie ParisTech, 11 rue Pierre et Marie Curie, 75005 Paris, France. fx.coudert@chimie-paristech.fr.
Phys Chem Chem Phys ; 16(21): 9940-9, 2014 Jun 07.
Article em En | MEDLINE | ID: mdl-24445495
ABSTRACT
We demonstrate, by means of Grand Canonical Monte Carlo simulation on different members of the ZIF family, how topology, geometry, and linker functionalization drastically affect the water adsorption properties of these materials, tweaking the ZIF materials from hydrophobic to hydrophilic. We show that adequate functionalization of the linkers allows one to tune the host-guest interactions, even featuring dual amphiphilic materials whose pore space features both hydrophobic and hydrophilic regions. Starting from an initially hydrophobic material (ZIF-8), various degrees of hydrophilicity could be obtained, with a gradual evolution from a type V adsorption isotherm in the liquid phase to a type I isotherm in the gas phase. This behavior is similar to what was described earlier in families of hydrophobic all-silica zeolites, with hydrophilic "defects" of various strength, such as silanol nests or the presence of extra-framework cations.
Assuntos

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Água / Zeolitas / Imidazóis Tipo de estudo: Health_economic_evaluation Idioma: En Ano de publicação: 2014 Tipo de documento: Article

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Água / Zeolitas / Imidazóis Tipo de estudo: Health_economic_evaluation Idioma: En Ano de publicação: 2014 Tipo de documento: Article