| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| Symposium
|
Materials for Sustainable Hydrogen Energy
|
| Presentation Title |
Density functional theory study on the influence of solute elements on the efficiency of Mg2Ni hydrogen storage alloys |
| Author(s) |
Min-Seok Yoon, Won-Seok Ko |
| On-Site Speaker (Planned) |
Min-Seok Yoon |
| Abstract Scope |
Hydrogen storage alloys are crucial for the hydrogen economy. Mg-based alloys are promising due to their high storage capacity, lightweightness, and economic feasibility. However, their high thermodynamic stability hinders practical use due to dehydrogenation difficulties. Mg alloys combined with low hydrogen affinity elements, like Mg2Ni-based alloys, have been studied to overcome this, but challenges remain. This study used first-principles density functional theory calculations to explore the effect of ternary solute elements on the dehydrogenation performance of Mg2Ni-based alloys. We analyzed enthalpy and volume changes upon the hydrogenation reaction (Mg2Ni to Mg2NiH4) considering various solute elements at different occupation sites. We also examined the physical origins of the effect of selected solute elements by analyzing the change in the bonding characteristics. The results can guide the derivation of new alloying conditions to enhance the utilization of Mg2Ni-based hydrogen storage alloys. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Magnesium, Modeling and Simulation, Other |