About this Abstract |
| Meeting |
MS&T24: Materials Science & Technology
|
| Symposium
|
Preceramic Polymers; Synthesis, Processing, Modeling, and Derived Ceramics
|
| Presentation Title |
Insights into MXene-SiOC Composite Formation and Properties via Experimental and DFT Studies |
| Author(s) |
Mubina Shaik, Kathy Lu |
| On-Site Speaker (Planned) |
Mubina Shaik |
| Abstract Scope |
In this work, we advanced understanding of the interfacial interactions and structure-property relationships between SiOC and MXene in order to explore the synergistic integration of the two species. Experimental procedures involved plasma treating pre-pyrolyzed SiOC samples to form a MXene layer on the surface. The interaction and morphological transformation of MXene on the SiOC surface were studied under in-situ TEM up to 900°C. Furthermore, we investigate the MXene-SiOC interface using density functional theory (DFT) within Quantum ESPRESSO, following the same processing conditions as in experimental processes. Our investigation encompasses analyses of electronic band structure, density of states, vibrational modes, and phonon dispersion to illuminate the structural evolution and energetic characteristics of the MXene-SiOC interface. Additionally, we conduct adsorption energy calculations and charge distribution analyses to understand the stability at the interface. |