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 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.

Original languageEnglish
Title of host publication2023 2nd International Conference on Multidisciplinary Engineering and Applied Science, ICMEAS 2023
PublisherInstitute of Electrical and Electronics Engineers Inc.
ISBN (Electronic)9798350358834
DOIs
Publication statusPublished - 2023
Event2nd International Conference on Multidisciplinary Engineering and Applied Science, ICMEAS 2023 - Abuja, Nigeria
Duration: 1 Nov 20233 Nov 2023

Publication series

Name2023 2nd International Conference on Multidisciplinary Engineering and Applied Science, ICMEAS 2023

Conference

Conference2nd International Conference on Multidisciplinary Engineering and Applied Science, ICMEAS 2023
Country/TerritoryNigeria
CityAbuja
Period1/11/233/11/23

Keywords

  • adsorption
  • Density functional theory
  • Polyether ether ketone (PEEK)
  • TiCl

ASJC Scopus subject areas

  • Artificial Intelligence
  • Computer Networks and Communications
  • Computer Science Applications
  • Renewable Energy, Sustainability and the Environment
  • Engineering (miscellaneous)
  • Waste Management and Disposal
  • Control and Optimization
  • Modeling and Simulation

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