| About this Abstract |
| Meeting |
2020 TMS Annual Meeting & Exhibition
|
| Symposium
|
Advanced Materials for Energy Conversion and Storage VI
|
| Presentation Title |
E-29: Theoretical Prediction of Intercalation Compounds Formed by Co-Intercalation of Mg Ions with Diamine into Graphite Anodes for Mg-Ion Batteries |
| Author(s) |
Pegah S. Mirabedini, P. Alex Greaney |
| On-Site Speaker (Planned) |
Pegah S. Mirabedini |
| Abstract Scope |
Mg as the working ions in rechargeable batteries combined the advantages of carrying +2 charge while promising a low reduction potential and high specific capacity. However, Mg-metal is strongly passivated and so makes a poor anode. One approach to an alternative anode material for Mg storage is co-intercalation into graphite anodes of Mg with ethylenediamine. We present the results of density functional theory calculations examining likely structures, packing, and energetics of these co-intercalation compounds. A systematic analysis of possible cis and trans molecules followed by addition of metal ions to the stable structures is performed to examine bonding and charge density. More complicated compounds and whether the metal ions will dimerize in the structure are studied and intercalated between the graphene layers to determine the interlayer spacing, stability, and charge transfer after intercalation. The results will contribute to the fabrication of GICs with improved capacity and battery performance. |
| Proceedings Inclusion? |
Planned: Supplemental Proceedings volume |