Caroline Lambert-Mauriat
Aix Marseille Université, France
Title: Study of the adsorption of simple molecules on metal oxides by ab initio calculations. Application to the detection of gas
Biography
Biography: Caroline Lambert-Mauriat
Abstract
The team "micro sensors" at the IM2NP mainly focuses on the development of gas sensors, whose principle is based on measurement in conductance variation in presence of gas. The material used as sensitive element is a semi-conductor metal oxide (WO3, Cu2O or CuO) and target gas is a simple molecule such as ozone, NOx or COx. The objective of our ab initio calculations is to better understand the interactions between gas and oxide surface at atomic scale, in order to propose possible improvements to the selectivity of these sensors. All systems have been simulated using the SIESTA code based on DFT. We present here some of results obtained on WO3 surface and Cu2O surface for ozone adsorption/dissociation. In the case of WO3, results for NOx and COx molecules are exposed too.