Mathematical Expression and Prediction of VOCs Adsorption Capacity and Isotherm.

Adsorption capacity prediction, which needs to be based on the precise structure-capacity relationship, is important for better adsorbent design. However, the precise adsorption contribution coefficients of pores of different sizes for volatile organic compound (VOC) adsorption remain unclear. Herein, a control variable method is employed as a generative model to realize the numerization of the precise structure-capacity relationship. For the first time, a concise equation is proposed that can predict the adsorption capacities/isotherms of unknown adsorbents through their pore structure parameters. Interestingly, practical VOC adsorption amounts aligned with predicted values obtained by simultaneously considering pore volume (which undergoes volume-filling adsorption) and surface area (which undergoes surface-covering adsorption) as input variables. Derivation of the equation is based on classical adsorption theories and mathematical expression of the precise structure-capacity relationship obtained from actual experimental results. Each parameter in the equation has a specific physical meaning. This unprecedented VOC adsorption capacity/isotherm prediction method provides in-depth insight for accurate quantification of VOC adsorption, with great potential for gas adsorption prediction and guidance in the development of adsorption materials and technologies.