Abstract
Using density functional theory, two mechanisms of covalent adsorption of benzenesulfonamide in water in the presence of functionalised carbon nanotubes were investigated. COOH– and COCl–functionalised carbon nanotubes can bond to the benzenesulfonamide via OH (OH pathway) and Cl (Cl pathway) groups, respectively. The activation energy and activation Gibbs free energy of the two pathways have been calculated and compared with each other. It was found that the OH pathway has an energy barrier higher than the Cl pathway and, in contrast to the Cl pathway, product formation is endothermic and non-spontaneous, being thus the reason for the dominance of the Cl pathway. All the calculations were performed using a hybrid density functional method (B3LYP) in the solution phase (polarised continuum model or PCM).