| About this Abstract |
| Meeting |
2020 TMS Annual Meeting & Exhibition
|
| Symposium
|
Advanced Materials for Energy Conversion and Storage VI
|
| Presentation Title |
Density Functional Theory Calculations of ZnO Nanopyramids: Crystal Growth and Improved Performance in Water Splitting |
| Author(s) |
Pegah S. Mirabedini, Taehoon Lim, Alfredo A. Martinez-Morales, P. Alex Greaney |
| On-Site Speaker (Planned) |
Pegah S. Mirabedini |
| Abstract Scope |
ZnO semiconductors are excellent materials for photocatalytic applications because of their high photosensitivity, nontoxicity, and large bandgap. The polar facets of ZnO are known to have generally higher photoelectrochemical activity. To exploit this, an approach for chemical vapor deposition (CVD) synthesis of pyramidal ZnO nanostructures has been recently developed. These structures exhibit increasing water splitting efficiency as a result of their semi-polar surface facets which are traditionally difficult to stabilize. Here we report a set of density functional theory (DFT) calculations that elucidate how these active surfaces are stabilized during growth and the origin of their increased photoelectrochemical activity. |
| Proceedings Inclusion? |
Planned: Supplemental Proceedings volume |