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.
