| About this Abstract |
| Meeting |
2024 TMS Annual Meeting & Exhibition
|
| Symposium
|
2D Materials – Preparation, Properties, Modeling & Applications
|
| Presentation Title |
Computationally Guided Synthesis of MXenes by Dry Selective Extraction |
| Author(s) |
Yong-Jie Hu, Ervin Rems, Mark Anayee, David Bugallo Ferron, Yury Gogotsi |
| On-Site Speaker (Planned) |
Yong-Jie Hu |
| Abstract Scope |
The 2D transition metal carbides and nitrides (MXenes) are promising for various energy-related applications due to their uniquely combined electronic, optical, and catalytic properties. The conventional synthetic route of MXenes relies on the selective etching using highly concentrated hydrofluoric acid. New synthetic approaches such as vapor etching are being considered not only to overcome safety concerns related to hydrofluoric acid but also to provide the product more versatile physical and (electro)chemical properties. The phase stability and synthesis thermodynamics of iodine terminated MXenes are theoretically investigated in the present work. A range of iodine terminated MXenes is systematically screened using first-principles quasi-harmonic calculations to predict the thermochemical properties of these compounds. The predicted thermochemical properties are further incorporated with the available thermodynamic database to investigate the thermodynamics associated with the vapor etching reactions and predict the most feasible synthesis conditions using the CALculation of PHAse Diagram (CALPHAD) approach. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Nanotechnology, Ceramics |