| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| Symposium
|
Advanced Materials for Energy Conversion and Storage 2025
|
| Presentation Title |
Multiscale Modeling of Quasi-1D Transition Metal Oxide Nanoscrolls for Photocatalysis and H2 storage |
| Author(s) |
Adway Gupta, Arunima K Singh |
| On-Site Speaker (Planned) |
Adway Gupta |
| Abstract Scope |
The push for renewable energy technologies has spurred research into promising materials such as transition metal oxides(TMOs). Recently, we have expanded their range of functionalities by predicting thermodynamically stable structures of quasi-1D TMO nanoscrolls through first-principles simulations. In this work, using multiscale modeling, we determine the feasibility of these materials as water-splitting photocatalysts and H2 storage materials. Using GW computed electronic structures we determine their suitability for water-splitting, for varying interlayer scroll spacings. Furthermore, interlayer transport of hydrogen radicals in both pristine and defected scroll structures is determined using ab-initio molecular dynamics. We identify 1T-HfO2 and 1T-GeO2 as novel scrolled photocatalysts for the near-UV region. Owing to the charge density arrangements in these materials, we find that the H and H+ atoms are adsorbed onto the scroll surface, while H2 molecules remain trapped within the layers, even in the presence of a transverse electric field or point defects. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Energy Conversion and Storage, Modeling and Simulation, Other |