Bulletin of the American Physical Society
APS March Meeting 2024
Monday–Friday, March 4–8, 2024; Minneapolis & Virtual
Session MM02: V: Surfaces, Films and Defects
5:30 AM–7:30 AM,
Thursday, March 7, 2024
Room: Virtual Room 02
Sponsoring
Unit:
DCMP
Chair: Petro Maksymovych, Oak Ridge National Lab; Gilvania Da Silva Vilela, Universidade de Pernambuco
Abstract: MM02.00001 : An experimental-computational study of the LP gas detection mechanisms on TiO2-graphene nanohybrid*
5:30 AM–5:42 AM
Presenter:
Jonathan E Rodriguez Hueso
(CICESE)
Authors:
Jonathan E Rodriguez Hueso
(CICESE)
Jonathan Guerrero-Sanchez
(UNAM)
Hugo A Borbon
(UNAM)
Collaborations:
We thank Aldo Rodriguez-Guerrero, Rodrigo Ponce, J. I. Paez-Ornelas and nanomaterials modeling department for their technical support.
In the present work, we report on an experimental-computational study of the growth mechanism of the hybrid titanium dioxide-graphene (TiO2-GR) through atomic layer deposition (ALD) and the non-covalent interaction index (NCI) schemes obtained from computational simulation based on Density Functional Theory (DFT) of the interactions involved in the growth of the material.
The hybrid material will be synthesized for its subsequent assembly in an electrode array that allows us to monitor the response of the material when exposed to the components of the liquefied petroleum gas (LP gas). In parallel, a computational study of the interaction between the molecules that integrate the LP gas (butane, propane, and methanethiol) and the surface on the TiO2-GR hybrid material will be carried out; helping to understand the detection mechanisms, and, together with the experimental results, to evaluate the feasibility of the material to be used in a high-performance LP gas sensor device.
*We thank DGAPA-UNAM IG101124, IA100624, IN101523, IG101623, 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.
Follow Us |
Engage
Become an APS Member |
My APS
Renew Membership |
Information for |
About APSThe American Physical Society (APS) is a non-profit membership organization working to advance the knowledge of physics. |
© 2024 American Physical Society
| All rights reserved | Terms of Use
| Contact Us
Headquarters
1 Physics Ellipse, College Park, MD 20740-3844
(301) 209-3200
Editorial Office
100 Motor Pkwy, Suite 110, Hauppauge, NY 11788
(631) 591-4000
Office of Public Affairs
529 14th St NW, Suite 1050, Washington, D.C. 20045-2001
(202) 662-8700