| About this Abstract |
| Meeting |
2024 TMS Annual Meeting & Exhibition
|
| Symposium
|
2D Materials – Preparation, Properties, Modeling & Applications
|
| Presentation Title |
Computational Study and Design of 2D MXenes for Applications Ranging from Metal-ion Batteries and Sensors to Membranes for Removal of Metal Ions |
| Author(s) |
Mohsen Asle Zaeem |
| On-Site Speaker (Planned) |
Mohsen Asle Zaeem |
| Abstract Scope |
We present a transferrable computational framework based on density functional theory and ab initio molecular dynamics to study and design different 2D MXenes for applications ranging from metal-ion batteries and gas sensors to membranes for removal of metal ions from organic solvents. Examples include investigating the charge transfer and lithiation-delithiation properties of pristine and defect-engineered MXenes for designing high-capacity metal-ion rechargeable battery anode. In addition, we show our recent progress in designing gas sensors based on different MXenes by analyzing the adsorption energy, charge transfer, and desorption time of toxic gas molecules adsorbed on 2D MXenes. The results show a large number of adsorption-desorption cycles with fast recovery time suitable for efficient gas sensors. Finally, we present the applicability of MXene membranes for metal-ion removal from organic solvents. The results highlights the extraordinary properties of MXenes for removal of trace amount of metal ions in chemicals used in chip manufacturing. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Energy Conversion and Storage, Computational Materials Science & Engineering, Nanotechnology |