Speaker
Description
Understanding and manipulating materials at the atomic scale has become a fundamental aspect of engineering the materials involved in high-performance devices. In the present work, we report the sensing behavior and structural properties of the titanium dioxide surface (TiO2) of the optimized structures and describe the structural and electronic properties of the interaction between the molecules that integrate the LP gas (butane, propane, and methanethiol) and the anatase TiO2 surface. The aim was to evaluate the feasibility of this material in a high-performance LP gas sensor device. Results demonstrate that the methanethiol of LP gas was the most reactive molecule to the TiO2 surface. In addition, the electrical properties calculated show the need to induce oxygen surface vacancies or a rearrangement of the (101) surface TiO2 anatase to make the interaction with methanethiol detectable. Our results are a step further in the design of LP gas sensing devices with modified TiO2 substrates.
This work was supported by:
DGAPA-UNAM IA100822, IN105722, IN101523, and Conacyt grants A1-S-9070 and A1-S-26789 of the Call of Proposals for Basic Scientific Research 2017–2018 for partialnancial support. Calculations were performed in the DGCTIC-UNAM Supercomputing Center, projects LANCAD-UNAM-DGTIC-368, LANCAD-UNAM-DGTIC-051, LANCAD-UNAM-DGTIC-390, and LANCAD-UNAM-DGTIC-422. JGS acknowledges LNS-BUAP project 202201042N and THUBAT KAAL IPICYT supercomputing center project TKII-JGSA001 for their computational resources. We thank Aldo Rodriguez-Guerrero for the technical support.
This work was supported by
DGAPA-UNAM IA100822, IN105722, IN101523, and Conahcyt grants A1-S-9070 and A1-S-26789 of the Call of Proposals. DGCTIC-UNAM Supercomputing Center, projects LANCAD-UNAM-DGTIC-368, LANCAD-UNAM-DGTIC-051, LANCAD-UNAM-DGTIC-390, and LANCAD-UNAM-DGTIC-422. JGS acknowledges LNS-BUAP project 202201042N and THUBAT KAAL IPICYT supercomputing center project TKII-JGSA001.
Reference
Rodríguez-Hueso Jonathan E., Borbón-Nuñez H. A., Guerrero-Sánchez Jonathan, et al., Atomic-scale study of TiO2-GR nanohybrid formation by ALD: the effect of the gas phase precursor, Nanoscale Adv., 2023,5, 5476-5486, https://doi.org/10.1039/D3NA00729D
| Keywords | TiO2, Surface, LP Gas, Gas sensor, DFT. |
|---|---|
| Author approval | I confirm |
| Author will attend | I confirm |