An experimental-computational study of the LP gas detection mechanisms on TiO₂-graphene nanohybrid

Currently, for the development of high-performance devices, the understanding and manipulation of materials at the atomic scale has become a fundamental aspect in the engineering of the materials involved in these devices.

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.