| About this Abstract |
| Meeting |
2024 TMS Annual Meeting & Exhibition
|
| Symposium
|
2D Materials – Preparation, Properties, Modeling & Applications
|
| Presentation Title |
Computational Investigation of MAX as Intercalation Host for Rechargeable Aluminum-ion Battery |
| Author(s) |
Lin Wang, Bin Ouyang |
| On-Site Speaker (Planned) |
Lin Wang |
| Abstract Scope |
Layered carbides and their analogs with MAX phase (general formula AMn+1Xn) have emerged as promising candidates for energy storage and conversion applications. One frontier for energy storage is using MAX as Al-ion intercalation electrode. Given that many MAXs have its A site being Al, the structure can serve as stable host for Al intercalation. Here in this work, we computationally enumerated all possible ternary MAX Al-ion battery electrodes. Specifically, we perform first principle phase diagram calculations on the combinatorial space of 17 types of typical transition metals, 5 types of anions (C, N, B, Si, P), three types of stoichiometries and two types of layered stackings. Such dataset has covered 425 possible ternary MAX compounds as Al-ion intercalation host, among which 44 candidates show reasonable synthetic accessibility from our phase diagram calculations. More detailed electrochemical properties including theoretical capacity, average voltage and Al-ion diffusion barrier will be also presented. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Energy Conversion and Storage, Computational Materials Science & Engineering, |