About this Abstract |
| Meeting |
MS&T26: Materials Science & Technology
|
| Symposium
|
Grain Boundaries, Interfaces, and Surfaces: Fundamental Structure-Property-Performance Relationships
|
| Presentation Title |
Multi-Scale Computational Study of Hydrogen Adsorption and Phase Transitions in Metal-Hydrides for Energy Storage |
| Author(s) |
Yash Prakash Mishra, S. V. Karra |
| On-Site Speaker (Planned) |
Yash Prakash Mishra |
| Abstract Scope |
Hydrogen adsorption on metal and alloy surfaces, sub-surfaces, and interfaces is critical for solid state hydrogen storage technologies. This study integrates density functional theory (DFT) calculations with a variational framework to systematically analyze hydrogen adsorption energetics on various metal and alloy surfaces. Our approach identifies preferred adsorption sites, structural configurations, and phase stability as a function of hydrogen coverage. The variational framework provides insights into how adsorbed hydrogen affects structural and chemical stability of polycrystalline materials, capturing phase transitions at surfaces and interfaces to explain configurations that facilitate enhanced storage. We determine the critical hydrogen concentration for phase separation in bulk systems, enabling co-existing surfaces to accommodate higher uptake efficiently. Adsorption and desorption kinetics are examined to assess storage performance. Additionally, chemical strain from lattice expansion during hydrogen absorption and desorption is evaluated, revealing its significant impact on mechanical integrity, storage efficiency, and long-term durability of metal-hydride systems. |