TY - GEN
T1 - Density functional theory study of adsorption pathways of TiCl4 on Polyether Ether Ketone
AU - Wambua, Cynthia
AU - Sefadi, Jeremia Shale
AU - Mwema, Fredrick
AU - Tanui, Josephat
AU - Jen, Tien Chien
N1 - Publisher Copyright:
© 2023 IEEE.
PY - 2023
Y1 - 2023
N2 - 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.
AB - 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.
KW - adsorption
KW - Density functional theory
KW - Polyether ether ketone (PEEK)
KW - TiCl
UR - http://www.scopus.com/inward/record.url?scp=85183460831&partnerID=8YFLogxK
U2 - 10.1109/ICMEAS58693.2023.10379323
DO - 10.1109/ICMEAS58693.2023.10379323
M3 - Conference contribution
AN - SCOPUS:85183460831
T3 - 2023 2nd International Conference on Multidisciplinary Engineering and Applied Science, ICMEAS 2023
BT - 2023 2nd International Conference on Multidisciplinary Engineering and Applied Science, ICMEAS 2023
PB - Institute of Electrical and Electronics Engineers Inc.
T2 - 2nd International Conference on Multidisciplinary Engineering and Applied Science, ICMEAS 2023
Y2 - 1 November 2023 through 3 November 2023
ER -