About this Abstract |
| Meeting |
2027 TMS Annual Meeting & Exhibition
|
| Symposium
|
Materials and Chemistry for Molten Salt Systems
|
| Presentation Title |
Aluminum Complex Ions and Cathodic Process in AlCl3-NaCl-LiCl Molten Salt System at 120-150 °C |
| Author(s) |
Qinmeng Sun, Xianwei Hu, Qiheng Wang, Qingling Meng, Liang Tian, Zhongning Shi, Zhaowen Wang |
| On-Site Speaker (Planned) |
Xianwei Hu |
| Abstract Scope |
This study employs quantum chemical calculations to reveal the structures of the dominant chloroaluminate complex ions in the AlCl3–NaCl–LiCl system and, in combination with cyclic voltammetry, further elucidates the corresponding reduction mechanism. Wavefunction analysis shows that the Al–Cl bonds involving bridging Cl atoms in Al2Cl7- exhibit lower bond orders, making them more susceptible to cleavage. Frontier molecular orbital analysis reveals that Cl atoms in AlCl4- contribute most significantly to the HOMO, whereas Al atoms in Al2Cl7- dominate the LUMO. Together with net atomic charge analysis, these findings indicate that Cl- from AlCl4- and Al3+ from Al2Cl7- are preferentially discharged at the anode and cathode, respectively. Cyclic voltammetry results demonstrate that the reduction of Al(III) begins with the reduction of Al2Cl7- to AlCl4- via a diffusion-controlled quasi-reversible process. At more negative potentials, AlCl4- is further reduced to metallic Al. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Aluminum, Electrometallurgy, Other |