Evaluation of adsorption energy distribution of microporous materials by a multivariant identification

The applicability of new BET-like adsorption models (uLBET and LBET formulas) for the examination of microporous materials of irregular structure is discussed. The models are intended to handle the main effects of random pore geometry on the adsorption isotherm shape. They are based on a generalized BET theory and employ simple (but realistic) adsorption energy-pore geometry relationships. To overcome numerical problems inherent in fitting any more advanced adsorption model, a multivariant identification procedure is proposed with a subset of parameters being fixed in each variant. The reliability assessment of the system parameters evaluation is stressed. The paper outlines formal and numerical bounds for adsorption measurements-based identifiability of irregular porous structures. The LBET-type formulas are recommended for the examination of such materials, as a relatively simple alternative versus DFT-based techniques. Numerous simulation results and exemplary examinations of an empirical isotherm are discussed.