Comment on the applicability of the Gurvich rule for estimation of pore volume in microporous zeolites

Abstract

This comment seeks to establish a relation between two definitions of the pore volume of a microporous crystalline material. According to the first definition based on the Gurvich rule, the volume of the pores can be estimated from the saturated amount of vapour adsorbed, using the bulk liquid density of adsorbate as the conversion factor. The second definition is based on a purely geometric consideration of the porous space. With argon as the adsorbate and all-silica zeolite structures from the International Zeolite Association (IZA) database as the model adsorbents, we generate adsorption data using Grand Canonical Monte Carlo simulations and structural characteristics of the materials from the Poreblazer PB4.0 software. Under confinement in zeolitic pores, adsorbed argon forms structures very different from the liquid-like configurations. However, the pore volumes of these materials obtained from the Gurvich may deviate positively or negatively from the reference geometric value. Considering simply the geometric features of the materials, such as the pore volume itself or the pore size distribution, it proved to be difficult to anticipate how the volume from the Gurvich rule would deviate from the geometric volume for a particular structure. Overall, volume from the Gurvich rule agrees with the geometric volume within 25% error for 82% of the structures from the IZA database. As an additional outcome of this study, we provide a comprehensive database of textural characteristics and simulated argon adsorption data for all-silica zeolites, which can be used as reference values for the assessment of the quality of the microporous samples of all-silica zeolites in future experimental studies.