Temperature Evolution of Sorbonorit-4 Methane-Induced Deformation through the Eyes of Classical Density Functional Theory.

Activated carbons are widely used industrial adsorbents due to their attractive sorption properties. Although extensive research on activated carbon has been carried out for several centuries, some aspects of the adsorption-induced deformation of activated carbon remain unclear. The puzzling temperature dependence of the methane-induced deformation of activated carbon is investigated in the present work. Several experimental studies have shown that an increase in temperature leads to a reversal of the sign of adsorption strain at low pressures, i.e., the contraction turns into an expansion. Here we suggest a possible explanation for this effect by applying classical density functional theory to the adsorption isotherms of nitrogen, carbon dioxide, and methane as well as to methane-induced deformation isotherms. Our calculations show that the adsorption stress generated in the smallest pores predominates at higher temperatures and leads to material swelling. Lowering the temperature, on the other hand, leads to a predominance of larger pores and compression of the activated carbon material. We also investigated the possibility of determining the pore size distribution from methane-induced deformation and adsorption data and the predictive capabilities of our theoretical approach.