Density functional theory study of adsorption pathways of TiCl4 on Polyether Ether Ketone

Abstract

In this study, a theoretical evaluation was conducted on the adsorption pathway of TiCl4 on PEEK at room temperature (298 K) and pressure (101325 Pa). The thermodynamics of the complexation process on the ketone and ether functional groups were described using density functional theory. It was found that the adsorption of TiCl4 at room temperature was not spontaneous, but it could be achieved by reducing the reacting temperature. The adsorption process only occurred through coordination to form a pentacoordinate TiCl4- PEEK complex without dissociation. Moreover, dissociative chemisorption was not preferred. TiCl4 only interacted with the carbonyl group when the carbonyl group was normal to the surface or slightly inclined, and not when it was parallel to the surface. There was no interaction between the TiCl4 and the ether group.