Influence of the exchangeable cation on the adsorption of 2-nitro-1-propanol on smectite surface models

► Exchangeable cation influence on 2-nitro-1-propanol adsorption on smectite surface. ► DFT(B3LYP)/6-31+G∗∗ calculations and AIM analysis are performed. ► Adsorption is favored by the cation in the order K > Na > Li. ► Adsorption is not favored in absence of cation. ► Adsorption weakens the interactions cation-surface.