About this Abstract |
| Meeting |
MS&T24: Materials Science & Technology
|
| Symposium
|
Honorary Symposium in Celebration of Prof. Michel Barsoum’s 70th Birthday
|
| Presentation Title |
Atomic and Electronic Structures of One-Dimensional Titania Lepidocrocite |
| Author(s) |
Yong-Jie Hu, David Bugallo Ferron, Francisco Lagunas, Robert Klie, Michel Barsoum |
| On-Site Speaker (Planned) |
Yong-Jie Hu |
| Abstract Scope |
One-dimensional lepidocrocite, 1DL, titania, TiO2, is a recently discovered form of this ubiquitous oxide that is of interest in a variety of applications ranging from photocatalysis to water purification, among others. In this work, we carry out first-principles calculations and molecular dynamic simulations based on density functional theory to investigate the atomic structures of the building blocks of 1DL and its stacking mechanism under the influence of various intercalation ion species. The modeling results are cross-validated with high-resolution experimental structural and chemical characterizations. Furthermore, the electronic band structures of 1DL are predicted and compared to other conventional 2D and 3D polymorphs of TiO2 to understand the effects of dimensionality confinement. |