Capabilities and Limitations of Predictive Engineering Theories for Multicomponent Adsorption

Multicomponent adsorption of gas mixtures on diverse solid surfaces is important in many applications. However, there are still many questions on the practical applicability of the available theories, especially for polar systems. In this work, we consider three well-known theories suitable for the prediction of multicomponent adsorption with parameters obtained solely from correlating single gas/solid data. We have tested them over an extensive database with emphasis on polar systems (both gases and solids). The three theories are the multicomponent Langmuir, the ideal adsorbed solution theory (IAST), and the multicomponent potential adsorption theory (MPTA). We have not attempted to improve/modify the methods in any way but have used them in their original form, as the purpose of our work is to illustrate the capabilities and inherent limitations of the models for predicting multicomponent adsorption. We have ensured that the description of single gas/solid systems is as accurate as possible, but besides this, the calculations for multicomponent systems are straight predictions. The work revealed on one side that all three theories yield for some systems similar predictions, with IAST and MPTA performing overall better than the multicomponent Langmuir. On the other hand, it is also shown that all the three theories, despite the good results in some cases, have serious limitations particularly for water and to some extent also for certain polar solids. Both strengths and weaknesses of the three models are discussed. © 2013 American Chemical Society.