About this Abstract |
| Meeting |
2026 TMS Annual Meeting & Exhibition
|
| Symposium
|
2D Materials – Preparation, Properties, Modeling & Applications
|
| Presentation Title |
From Atoms to Applications: Computational Design of MXenes for Energy, Sensing, and Ion Separation |
| Author(s) |
Mohsen Asle Zaeem |
| On-Site Speaker (Planned) |
Mohsen Asle Zaeem |
| Abstract Scope |
Two-dimensional MXenes are promising materials with unique electrochemical and surface properties that enable their use in a wide range of applications. In this talk, we present a unified computational framework based on density functional theory and ab initio molecular dynamics to guide the design of MXenes for energy storage, gas sensing, and selective ion separation. We demonstrate how atomic-scale engineering of pristine and defected MXenes can enhance lithium storage capacity and cycling stability in metal-ion batteries. For gas sensing, we predict optimal surface chemistries and adsorption-desorption characteristics to enable fast, reversible detection of toxic molecules. Finally, we evaluate the effectiveness of MXene membranes for removing trace metal ions from organic solvents—critical for applications such as semiconductor manufacturing. These results highlight the versatility of MXenes and the power of predictive modeling in accelerating their development for real-world technologies. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Other, Modeling and Simulation, Nanotechnology |