About this Abstract |
| Meeting |
2026 TMS Annual Meeting & Exhibition
|
| Symposium
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Functional Nanomaterials: Functional Low-Dimensional (0D, 1D, 2D) Materials 2026
|
| Presentation Title |
Atomic structure, stability, and physical properties of one-dimensional lepidocrocite titania: A first-principles study |
| Author(s) |
Yuanren Liu, David Bugallo Ferron, Michel W. Barsoum, Yong-Jie Hu |
| On-Site Speaker (Planned) |
Yuanren Liu |
| Abstract Scope |
One-dimensional lepidocrocite titania nanofilament (1DL), a recently discovered polymorph of TiO2, exhibits exceptional potential for photocatalysis, water purification, dye degradation, and energy storage due to its unique atomic structures and diverse packing morphologies. While its growth direction ([100]) structure is well-studied, the [010]×[001] cross-section structure remains less understood. In this work, the atomic structure and thermodynamic and dynamic stability of 1DLs with varying cross-section widths are investigated by first-principles calculations and ab-initio molecular dynamic (AIMD) simulations. Results reveal that 1DLs exhibit remarkable stability in aqueous environments due to water-induced edge terminations, allowing a minimal stable width as only one lattice unit of the [001] direction of the lepidocrocite lattice. Additionally, the effects of cross-sectional width variation in 1DL on the bandgap and Raman peak shifts are studied and compared with those of 2D lepidocrocite TiO2 to reveal quantum confinement effects induced by dimensionality reduction. |
| Proceedings Inclusion? |
Planned: |