Ignacio J. Chevallier-Boutell , Rodolfo H. Acosta , M. Belén Franzoni , Jimena A. Olmos-Asar
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Coverage-dependent adsorption of n-hexane and isopropanol on silica: A density-functional study
This study delves into the adsorption behavior of both polar and non-polar molecules on silica surfaces, spanning a range from low coverage to full adsorption scenarios. Our results reveal that isopropanol exhibits a self-competitive adsorption mechanism on the surface. However, due to its thermodynamic stability, we anticipate fully covered pores under experimental conditions. In contrast, n-hexane demonstrates a substantial interaction with the hydrophilic substrate, displaying an enhanced adsorption effect whereby the adsorption gets stronger with an increasing number of molecules adhering to the pore’s surface. As a consequence, we predict a complete coverage of the pores under experimental conditions, accompanied by a discernible reduction in the mobility of these attached molecules. This observation carries significance, as alkanes are typically employed as probing molecules for measuring the geometric tortuosity of silica pores, assuming a reflective surface. Caution is advised, particularly for pores with thin diameters, in the order of a few molecular sizes.
期刊介绍:
Microporous and Mesoporous Materials covers novel and significant aspects of porous solids classified as either microporous (pore size up to 2 nm) or mesoporous (pore size 2 to 50 nm). The porosity should have a specific impact on the material properties or application. Typical examples are zeolites and zeolite-like materials, pillared materials, clathrasils and clathrates, carbon molecular sieves, ordered mesoporous materials, organic/inorganic porous hybrid materials, or porous metal oxides. Both natural and synthetic porous materials are within the scope of the journal.
Topics which are particularly of interest include:
All aspects of natural microporous and mesoporous solids
The synthesis of crystalline or amorphous porous materials
The physico-chemical characterization of microporous and mesoporous solids, especially spectroscopic and microscopic
The modification of microporous and mesoporous solids, for example by ion exchange or solid-state reactions
All topics related to diffusion of mobile species in the pores of microporous and mesoporous materials
Adsorption (and other separation techniques) using microporous or mesoporous adsorbents
Catalysis by microporous and mesoporous materials
Host/guest interactions
Theoretical chemistry and modelling of host/guest interactions
All topics related to the application of microporous and mesoporous materials in industrial catalysis, separation technology, environmental protection, electrochemistry, membranes, sensors, optical devices, etc.