About this Abstract |
Meeting |
2024 TMS Annual Meeting & Exhibition
|
Symposium
|
Computational Thermodynamics and Kinetics
|
Presentation Title |
Intercalation of Ferrocene into Vanadyl Phosphate by Density Functional Theory |
Author(s) |
Yuan Liu, An T Ta, Seaton Ullberg, Jiahui Liu, Daniel R Talham, Simon R Phillpot |
On-Site Speaker (Planned) |
Yuan Liu |
Abstract Scope |
A systematic investigation of 27 possible configurations of the intercalation of ferrocene into vanadyl phosphate, VOPO4, revealed the existence of 8 distinct configurations for the intercalated ferrocene after relaxation. Among these configurations, the most stable was determined to be the ferrocene on top of the vanadium site with its axis rotated by 45° relative to the [100] direction of the (001) plane. Analysis of the charge density difference indicated a charge transfer between iron and vanadium, supporting the preference for ferrocene to reside on vanadium rather than phosphorus. The ferrocene adopts an eclipsed arrangement when intercalated on vanadium, while the cyclopentadienyl ring exhibits gauche arrangement when intercalated on phosphorus. Additionally, our investigation highlighted the importance of van der Waals interactions between ferrocene and the VOPO4 layer. |
Proceedings Inclusion? |
Planned: |
Keywords |
Thin Films and Interfaces, Modeling and Simulation, Computational Materials Science & Engineering |