Speaker
Description
Ceramic composites with single-walled carbon nanotubes have proven a relevant increase in the mechanical resistance and thermal and electrical conduction. Graphene is a two-dimensional (2D) material with a very large surface area and good electrical conduction, among other properties. However, graphene oxide (GO) is a more accessible material to be synthesized with suitable properties for practical applications. There are reports in the literature of the inclusion of GO in a ceramic matrix of the perovskite barium titanate (BaTiO3) where an improvement in the mechanical, thermal, and electrical conduction is obtained. Unfortunately, in the literature, only a few models exist that explain the GO-perovskite interaction. Understanding the interaction could lead to modifications in the process, increasing the knowledge in the composite material properties. Adsorption energies and charge transfer are important properties in the GO-BaTiO3 interactions study. As part of the current study, the structural and electronic properties of selected GO groups (O, OH) are allowed to interact with the BaTiO3(001) surface, with the results reported and compared with those encountered in the literature.
This work was supported by
RGD-CONAHCYT Investigador por México position. ACMO-CONAHCYT postdoctoral research.
The authors gratefully acknowledge the computing time granted by LANCAD and CONAHCYT on the supercomputer Yoltla/Miztli/Xiuhcoatl at LSVP UAM-Iztapalapa/
DGTIC UNAM/CGSTIC CINVESTAV project 37-2023.
Reference
D.W. Boukhvalov, I.S. Zhidkov, A.I. Kukharenko, S.O. Cholakh, J.L. Menéndez, L. Fernández-García, E.Z. Kurmaev. Interaction of graphene oxide with barium titanate in composite: XPS and DFT studies. Journal of Alloys and Compounds 840 (2020) 155747. https://doi.org/10.1016/j.jallcom.2020.155747
| Keywords | graphene, graphene oxide, barium titanate, DFT |
|---|---|
| Author approval | I confirm |
| Author will attend | I confirm |