Comparison of nitrogen adsorption at 77 K on non-porous silica and pore wall of MCM-41 materials by means of density functional theory

Nitrogen adsorption on a surface of a non-porous reference material is widely used in the characterization. Traditionally, the enhancement of solid–fluid potential in a porous solid is accounted for by incorporating the surface curvature into the solid–fluid potential of the flat reference surface. However, this calculation procedure has not been justified experimentally. In this paper, we derive the solid–fluid potential of mesoporous MCM-41 solid by using solely the adsorption isotherm of that solid. This solid–fluid potential is then compared with that of the non-porous reference surface. In derivation of the solid–fluid potential for both reference surface and mesoporous MCM-41 silica (diameter ranging from 3 to 6.5 nm) we employ the nonlocal density functional theory developed for amorphous solids. It is found that, to our surprise, the solid–fluid potential of a porous solid is practically the same as that for the reference surface, indicating that there is no enhancement due to surface curvature. This requires further investigations to explain this unusual departure from our conventional wisdom of curvature-induced enhancement. Accepting the curvature-independent solid–fluid potential derived from the non-porous reference surface, we analyze the hysteresis features of a series of MCM-41 samples.

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