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The recently developed thermodynamic Langmuir isotherm model is used to estimate the isosteric heat of adsorption for pure component adsorption. Specifically, pure component adsorption isotherms at different temperatures are first correlated with the thermodynamic Langmuir isotherm model. Then the pure component isosteric heat of adsorption is calculated with the Clausius-Clapeyron equation. We show the thermodynamic Langmuir isotherm model correctly estimates the isosteric heat of adsorption as a function of surface loading for pure component adsorption.

This work presents a comprehensive thermodynamic model for both pure component isotherms and mixed‐gas adsorption equilibria. A generalization of thermodynamic Langmuir isotherm, the proposed model assumes competitive adsorption of multiple adsorbates on adsorbent surface for mixed‐gas adsorption equilibria, and it applies an area‐based adsorption nonrandom two‐liquid activity coefficient model in the activity coefficient calculations for the adsorbate phase. The resulting generalized Langmuir isotherm properly captures both surface loading dependence and adsorbate phase composition dependence for mixed‐gas adsorption equilibria. The model is validated with accurate representations of gas adsorption equilibrium data for varieties of unary, binary, and ternary gas systems. The model results are further compared with those calculated from extended Langmuir isotherm and Ideal Adsorbed Solution Theory.

Using only a single binary interaction parameter per adsorbate‐adsorbate pair, the adsorption nonrandom two‐liquid theory successfully correlates binary gas adsorption experimental data and predicts multicomponent gas adsorption equilibria. This work estimates the binary adsorbate–adsorbate interaction parameters from pure component isotherms and shows very promising agreement with the binary interaction parameters identified from regression of binary gas adsorption data. The results support the feasibility to predict binary and multicomponent gas adsorption equilibria from pure component isotherms for various adsorbents including silica gel, activated carbon, zeolites, and metal–organic frameworks.

Developed for multilayer adsorption, the Brunauer-Emmett-Teller (BET) isotherm considers the adsorption of the first layer as an equilibrium chemical reaction between adsorbate molecules and adsorption sites and the adsorption of the second and subsequent layers as a condensation-evaporation process. Following the recent development of an activity-based formulation for the Langmuir isotherm for monolayer adsorption, we present an activity-based formulation for the BET isotherm in which species concentrations are replaced with species activities. Capturing the adsorbent surface heterogeneity for the adsorption of the first layer, the resulting thermodynamic BET isotherm is shown to accurately represent pure component adsorption isotherms over the relative pressure range of zero to unity or prior to the onset of capillary condensation. The thermodynamic BET isotherm should facilitate accurate estimation of monolayer adsorption capacity and the corresponding adsorbent surface area.

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