| About this Abstract |
| Meeting |
2024 TMS Annual Meeting & Exhibition
|
| Symposium
|
Advanced Materials for Energy Conversion and Storage 2024
|
| Presentation Title |
Electrostatic Effect of Anion on Potential-dependent Reactivity of Solvent at Mg-alloy Anodes Interfaces: A Potential-dependent DFT Study |
| Author(s) |
Hyemin Kim, Daniel Höche, Denis Kramer, Min Deng, Tim Würger, Mikhail Zheludkevich |
| On-Site Speaker (Planned) |
Hyemin Kim |
| Abstract Scope |
Mg-ion batteries have emerged as a promising alternative to Li-ion batteries due to their high-energy density, safety features, and abundance in the Earth's crust. To achieve their key development, it is crucial to identify suitable electrolyte systems that enable reversible operation of high voltage/high capacity cathodes. In this regard, the utilization of Mg-based alloy materials, such as Mg2Sn and Mg3Bi2, in combination with conventional electrolyte systems has been proposed to enhance safety by avoiding the formation of surface passivation films. However, investigations into the intricate chemistry and the unknown side reactions in these systems are scarce. Here, we focused on the electrostatic interactions that occurred in the systems of Mg(TFSI)2/acetonitrile and Mg(ClO4)2/acetonitrile in contact with Mg2Sn and Mg3Bi2 electrodes at the fixed potentials by GC-DFT approach. The less dissociated Mg solvation structure by the strong bonding of Mg2+ has been shown to affect the potential-dependent reactivity of acetonitrile solvent molecules. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Energy Conversion and Storage, Magnesium, Modeling and Simulation |