Toward Faster Adsorbent Screening via the Multisite-Whittaker Approximation

Measurement of adsorption isotherms is a time-consuming process, which is required for screening adsorbents for various applications. We present a simple method for accurately predicting isotherms for temperatures within 50 K of a single measured isotherm, indeed making it possible to determine an entire adsorption surface, that is, loading as a function of both temperature and pressure. The methodology is an expansion of the Tóth potential approach applied by Whittaker [Whittaker, P. B.; Wang, X.; Regenauer-Lieb, K.; and Chua, H. T. Predicting isosteric heats for gas adsorption. Physical Chemistry Chemical Physics 2013, 15, 473-482.] The implementation of such a theory has been deployed in the open-source adsorption processing software pyGAPS in order to improve reproducibility.