Estimation of adsorption energies using physical characteristics of activated carbons and VOCs’ molecular properties

Adsorption of volatile organic compounds (VOCs) by granular activated carbons (GACs) is a highly exothermic process and leads to temperature rises, which can be hazardous for high pollutant contents. This study points out the significant characteristics of VOCs and GACs on adsorption energies. For that purpose, adsorption energies were measured for a wide variety of VOCs, representative of different chemical groups, using eight different commercial GACs with different porous structures. Afterwards a statistical analysis was applied to the experimental database thus obtained, which enabled to enlighten the most significant variables, linked to either VOCs’ molecular properties or intrinsic characteristics of GACs. Two statistical models have been tested: multi-linear regression (MLR) and neuron networks (NN), and their efficiencies were compared in terms of prediction skill. The best results have been obtained from the MLR approach, which discriminated five different properties of the system. These explicative variables were the polarizability, the heat of vaporization, the ionization potential and the surface tension for adsorbates and the average micropore radius for GACs. The MLR model enabled to compute integral adsorption enthalpies with a precision around 10%. Thanks to the properties discriminated, we came to some conclusions on the dominant mechanisms of adsorption.