| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| Symposium
|
Materials for Sustainable Hydrogen Energy
|
| Presentation Title |
Microstructure Impacts on H Uptake Kinetics in Polycrystalline Microstructures for Solid-State H Storage Materials |
| Author(s) |
Younggil Song, Kyoung E. Kwon, Nathan Keilbart, Brandon C. Wood, Tae Wook Heo |
| On-Site Speaker (Planned) |
Younggil Song |
| Abstract Scope |
Solid-state hydrogen (H) storage materials usually operate as polycrystalline or polygranular materials containing multiple grains, different phases, and their associated boundaries. These microstructural features often affect thermodynamics and kinetics of hydrogen uptake, leading to unique pathways for (de)hydrogenation. Therefore, assessing microstructural impacts on H uptake mechanisms is important to enhance the efficiency of H storages. In this presentation, we present our recent effort to investigate H sorption-diffusion kinetics in polycrystalline microstructures using multi-scale simulation framework. We performed DFT calculations to compute energetics of H incorporation into metals or metal oxides. Our developed mesoscale simulation framework was then informed by the calculated energetics and experimental characterizations, allowing for direct simulations of H uptake kinetics in polycrystals incorporating different microstructural features. By analyzing the simulation results, we characterized and quantified the microstructure impacts on the H uptake kinetics under different temperature and pressure conditions, which elucidates microstructure-aware hydrogenation mechanisms. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Energy Conversion and Storage, |