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

Cynthia Wambua, Jeremia Shale Sefadi, Fredrick Mwema, Josephat Tanui, Tien-Chien Jen

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

Abstract

In this study, a theoretical evaluation was conducted on the adsorption pathway of TiCl 4 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 TiCl 4 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 TiCl 4 -PEEK complex without dissociation. Moreover, dissociative chemisorption was not preferred. TiCl 4 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 TiCl 4 and the ether group.
Original languageEnglish
Title of host publication2023 2nd International Conference on Multidisciplinary Engineering and Applied Science (ICMEAS)
Place of PublicationPiscataway
PublisherIEEE
Pages1133-1137
Number of pages5
ISBN (Electronic)9798350358834
ISBN (Print)9798350358841
DOIs
Publication statusPublished - 1 Nov 2023
Event2023 2nd International Conference on Multidisciplinary Engineering and Applied Science (ICMEAS) - Abuja, Nigeria
Duration: 1 Nov 20233 Nov 2023
Conference number: 2nd
https://icmeas.nileuniversity.edu.ng/

Conference

Conference2023 2nd International Conference on Multidisciplinary Engineering and Applied Science (ICMEAS)
Abbreviated titleICMEAS
Country/TerritoryNigeria
CityAbuja
Period1/11/233/11/23
Internet address

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